# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Tb
_database_code_depnum_ccdc_archive 'CCDC 1538538'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2017-07-11 downloaded from the CCDC.
;
_audit_creation_date             2017-07-04
_audit_creation_method           
;
  Olex2 1.2
  (compiled Nov  5 2012 18:25:38, GUI svn.r4372)
;
_chemical_formula_moiety         'C68 H50 F36 N6 O18 Tb2'
_chemical_formula_sum            'C68 H50 F36 N6 O18 Tb2 '
_chemical_formula_weight         2240.98
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00330 0.00160 'Custom 4-Gaussian' custom
F 0.01710 0.01030 'Custom 4-Gaussian' custom
H 0.00000 0.00000 'Custom 4-Gaussian' custom
O 0.01060 0.00600 'Custom 4-Gaussian' custom
N 0.00610 0.00330 'Custom 4-Gaussian' custom
Tb -0.17230 4.15370 'Custom 4-Gaussian' custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_cell_length_a                   13.504(3)
_cell_length_b                   17.675(3)
_cell_length_c                   22.376(7)
_cell_angle_alpha                90
_cell_angle_beta                 124.48(2)
_cell_angle_gamma                90
_cell_volume                     4403(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9662
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.8704
_cell_measurement_theta_min      1.5933
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8189
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.6904
_exptl_crystal_description       Block
_exptl_crystal_F_000             2197.1459
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35120
_diffrn_reflns_theta_full        25.0076
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.60
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 93.8000
_diffrn_measured_fraction_theta_max 27.8704
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -110.0000 - 70.0000
	     Image width: 1.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 50.0961
	          2theta: -19.8508
scan:
	Number of images: 140
	           Slice: -110.0000 - 30.0000
	     Image width: 1.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 50.0961
	          2theta: -19.8508
scan:
	Number of images: 70
	           Slice: -110.0000 - -40.0000
	     Image width: 1.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 50.0961
	          2theta: -19.8508
;
_diffrn_measurement_device       
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             19720
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0740
_diffrn_orient_matrix_UB_12      -0.0036
_diffrn_orient_matrix_UB_13      -0.0025
_diffrn_orient_matrix_UB_21      0.0013
_diffrn_orient_matrix_UB_22      0.0488
_diffrn_orient_matrix_UB_23      -0.0285
_diffrn_orient_matrix_UB_31      0.0004
_diffrn_orient_matrix_UB_32      0.0272
_diffrn_orient_matrix_UB_33      0.0469
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710747
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -15
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                6138
_reflns_number_total             7726
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.9664
_refine_diff_density_min         -1.2043
_refine_diff_density_rms         0.1471
_refine_ls_d_res_high            0.8406
_refine_ls_d_res_low             12.7617
_refine_ls_goodness_of_fit_ref   1.0685
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     575
_refine_ls_number_reflns         7726
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0719
_refine_ls_restrained_S_all      1.0684
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1925
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H16 of C16, H8 of C8, H27 of C27, H23 of C23, H26 of C26, H20 of C20, H18
  of C18, H13 of C13, H24 of C24, {H21a,H21b} of C21, H17 of C17, H3 of C3
 At 1.5 times of:
  {H29a,H29b,H29c} of C29, {H31a,H31b,H31c} of C31, {H32a,H32b,H32c} of C32,
  {H34a,H34b,H34c} of C34
2. Rigid bond restraints
 F7B, C6
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.01
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uiso(F8A) = Uiso(F8B) = Uiso(F7B) = Uiso(F7A) = Uiso(F9B) = Uiso(F9A)
Uiso(F12A) = Uiso(F12B) = Uiso(F10B) = Uiso(F10A) = Uiso(F11A) = Uiso(F11B)
4. Others
 1-Sof(F8B)=1-Sof(F8B)=1-Sof(F8B)=Sof(F7A)=Sof(F8A)=Sof(F9A)
 1-Sof(F11B)=1-Sof(F11B)=1-Sof(F11B)=Sof(F10A)=Sof(F11A)=Sof(F12A)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b)
5.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C27(H27), C23(H23), C26(H26), C20(H20), C18(H18), C13(H13),
 C24(H24), C17(H17), C3(H3), C8(H8)
5.c Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c), C32(H32a,H32b,H32c), C34(H34a,H34b,H34c), C29(H29a,H29b,
 H29c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Tb1 Tb 0.76334(3) 0.28873(2) 0.468722(18) 0.05970(18) Uani 1.000000 . . .
O7 O 0.6654(5) 0.2178(3) 0.5072(3) 0.0693(14) Uani 1.000000 . . .
O5 O 0.8415(5) 0.2029(3) 0.4265(3) 0.0675(14) Uani 1.000000 . . .
N1 N 1.0754(6) -0.2193(4) 0.4137(4) 0.0656(17) Uani 1.000000 . . .
O6 O 0.6000(5) 0.2327(3) 0.3610(3) 0.0704(14) Uani 1.000000 . . .
O4 O 0.7482(6) 0.3540(4) 0.3715(3) 0.0843(17) Uani 1.000000 . . .
O9 O 0.8433(5) -0.0618(3) 0.4073(3) 0.0734(15) Uani 1.000000 . . .
O2 O 0.6097(5) 0.3792(3) 0.4235(3) 0.0799(16) Uani 1.000000 . . .
C16 C 1.0795(9) -0.2176(5) 0.3549(5) 0.082(3) Uani 1.000000 . . .
H16 H 1.1412(9) -0.2434(5) 0.3568(5) 0.099(3) Uiso 1.000000 R . .
O3 O 0.9516(5) 0.3416(4) 0.5099(3) 0.0818(17) Uani 1.000000 . . .
C27 C 0.8157(8) 0.0205(4) 0.4778(5) 0.070(2) Uani 1.000000 . . .
H27 H 0.8984(8) 0.0191(4) 0.5119(5) 0.084(2) Uiso 1.000000 R . .
O1 O 0.8091(6) 0.3712(4) 0.5633(3) 0.0826(17) Uani 1.000000 . . .
N3 N 0.5644(6) 0.1788(4) 0.4801(4) 0.0681(17) Uani 1.000000 . . .
C19 C 0.8951(7) -0.1453(5) 0.3463(4) 0.067(2) Uani 1.000000 . . .
C25 C 0.6187(7) 0.0649(4) 0.4405(4) 0.0649(19) Uani 1.000000 . . .
C12 C 0.8032(8) 0.1752(5) 0.3656(4) 0.071(2) Uani 1.000000 . . .
C23 C 0.6397(7) -0.0227(5) 0.3652(5) 0.077(2) Uani 1.000000 . . .
H23 H 0.6043(7) -0.0523(5) 0.3236(5) 0.092(3) Uiso 1.000000 R . .
C15 C 0.4684(11) 0.2002(7) 0.2414(6) 0.101(4) Uani 1.000000 . . .
C26 C 0.7435(7) 0.0646(4) 0.4894(5) 0.070(2) Uani 1.000000 . . .
H26 H 0.7789(7) 0.0946(4) 0.5308(5) 0.084(2) Uiso 1.000000 R . .
C30 C 0.4716(9) 0.2064(5) 0.4915(6) 0.081(3) Uani 1.000000 . . .
C20 C 0.9837(7) -0.1843(5) 0.4079(4) 0.0650(19) Uani 1.000000 . . .
H20 H 0.9781(7) -0.1858(5) 0.4474(4) 0.078(2) Uiso 1.000000 R . .
C18 C 0.9048(10) -0.1452(7) 0.2890(5) 0.097(3) Uani 1.000000 . . .
H18 H 0.8467(10) -0.1209(7) 0.2463(5) 0.116(4) Uiso 1.000000 R . .
C14 C 0.5941(8) 0.2042(5) 0.3083(4) 0.071(2) Uani 1.000000 . . .
N2 N 0.4308(7) 0.0918(5) 0.4321(5) 0.087(2) Uani 1.000000 . . .
C22 C 0.7627(7) -0.0219(4) 0.4140(4) 0.0661(19) Uani 1.000000 . . .
C13 C 0.6863(8) 0.1747(6) 0.3050(5) 0.083(3) Uani 1.000000 . . .
H13 H 0.6693(8) 0.1546(6) 0.2617(5) 0.099(3) Uiso 1.000000 R . .
O8 O 0.3831(7) 0.0272(5) 0.4084(5) 0.119(3) Uani 1.000000 . . .
C24 C 0.5701(8) 0.0205(5) 0.3785(5) 0.083(3) Uani 1.000000 . . .
H24 H 0.4873(8) 0.0202(5) 0.3449(5) 0.100(3) Uiso 1.000000 R . .
C21 C 0.7946(8) -0.1071(5) 0.3444(4) 0.080(2) Uani 1.000000 . . .
H21a H 0.7408(8) -0.1447(5) 0.3428(4) 0.097(3) Uiso 1.000000 R . .
H21b H 0.7490(8) -0.0758(5) 0.3013(4) 0.097(3) Uiso 1.000000 R . .
C17 C 0.9982(10) -0.1802(7) 0.2932(5) 0.103(3) Uani 1.000000 . . .
H17 H 1.0061(10) -0.1784(7) 0.2546(5) 0.124(4) Uiso 1.000000 R . .
F3 F 0.8245(11) 0.4479(7) 0.6810(4) 0.205(5) Uani 1.000000 . . .
C9 C 0.8160(13) 0.3778(8) 0.3599(7) 0.124(4) Uani 1.000000 . . .
C28 C 0.5431(8) 0.1116(5) 0.4515(5) 0.070(2) Uani 1.000000 . . .
F2 F 0.8430(12) 0.5453(7) 0.6391(6) 0.218(5) Uani 1.000000 . . .
C31 C 0.4566(12) 0.2909(6) 0.4815(10) 0.127(5) Uani 1.000000 . . .
H31a H 0.530(3) 0.3154(6) 0.518(4) 0.190(8) Uiso 1.000000 GR . .
H31b H 0.437(10) 0.3040(8) 0.434(2) 0.190(8) Uiso 1.000000 GR . .
H31c H 0.393(7) 0.3071(10) 0.486(6) 0.190(8) Uiso 1.000000 GR . .
C32 C 0.2932(12) 0.1927(8) 0.3615(7) 0.135(5) Uani 1.000000 . . .
H32a H 0.246(7) 0.234(4) 0.3606(17) 0.202(7) Uiso 1.000000 GR . .
H32b H 0.3467(12) 0.211(6) 0.350(2) 0.202(7) Uiso 1.000000 GR . .
H32c H 0.241(7) 0.1550(17) 0.3268(11) 0.202(7) Uiso 1.000000 GR . .
F1 F 0.9631(11) 0.4590(10) 0.6736(9) 0.331(13) Uani 1.000000 . . .
F13 F 0.9297(12) 0.1842(6) 0.3280(9) 0.232(7) Uani 1.000000 . . .
C33 C 0.3665(9) 0.1575(6) 0.4373(6) 0.090(3) Uani 1.000000 . . .
C3 C 0.6717(11) 0.4766(7) 0.5073(7) 0.106(3) Uani 1.000000 . . .
H3 H 0.6560(11) 0.5255(7) 0.5150(7) 0.128(4) Uiso 1.000000 R . .
C11 C 0.9016(11) 0.1428(9) 0.3586(6) 0.106(4) Uani 1.000000 . . .
C5 C 0.4912(13) 0.4874(7) 0.3832(9) 0.113(4) Uani 1.000000 . . .
F17 F 0.4033(9) 0.1530(9) 0.2442(5) 0.242(7) Uani 1.000000 . . .
C34 C 0.2829(10) 0.1304(7) 0.4581(7) 0.120(4) Uani 1.000000 . . .
H34a H 0.3284(16) 0.104(5) 0.503(3) 0.180(6) Uiso 1.000000 GR . .
H34b H 0.244(6) 0.1732(8) 0.463(5) 0.180(6) Uiso 1.000000 GR . .
H34c H 0.223(5) 0.097(4) 0.421(2) 0.180(6) Uiso 1.000000 GR . .
F16 F 0.4584(8) 0.1810(9) 0.1830(4) 0.213(5) Uani 1.000000 . . .
C1 C 0.8524(18) 0.4736(10) 0.6407(9) 0.145(6) Uani 1.000000 . . .
F4 F 0.4821(10) 0.5522(5) 0.4033(6) 0.200(5) Uani 1.000000 . . .
C4 C 0.5982(10) 0.4425(6) 0.4414(6) 0.088(3) Uani 1.000000 . . .
F14 F 0.9900(8) 0.1176(7) 0.4169(5) 0.207(5) Uani 1.000000 . . .
C2 C 0.7721(11) 0.4360(8) 0.5636(6) 0.105(3) Uani 1.000000 . . .
C8 C 0.9414(11) 0.3806(9) 0.4053(7) 0.141(5) Uani 1.000000 . . .
H8 H 0.9869(11) 0.3942(9) 0.3877(7) 0.169(6) Uiso 1.000000 R . .
F5 F 0.3933(8) 0.4477(5) 0.3617(6) 0.183(4) Uani 1.000000 . . .
C7 C 0.9957(11) 0.3622(8) 0.4786(7) 0.123(4) Uani 1.000000 . . .
C29 C 0.5234(13) 0.1820(9) 0.5717(7) 0.130(4) Uani 1.000000 . . .
H29a H 0.540(9) 0.1287(14) 0.5770(17) 0.195(7) Uiso 1.000000 GR . .
H29b H 0.596(5) 0.209(5) 0.6043(8) 0.195(7) Uiso 1.000000 GR . .
H29c H 0.466(4) 0.193(6) 0.583(2) 0.195(7) Uiso 1.000000 GR . .
F15 F 0.8679(9) 0.0782(6) 0.3222(6) 0.180(4) Uani 1.000000 . . .
F6 F 0.4844(13) 0.4986(7) 0.3243(6) 0.223(6) Uani 1.000000 . . .
C6 C 1.1528(17) 0.3704(9) 0.5348(12) 0.160(8) Uani 1.000000 . U .
F18 F 0.4105(11) 0.2560(8) 0.2254(7) 0.296(10) Uani 1.000000 . . .
F12B F 0.676(3) 0.3595(19) 0.2318(17) 0.170(3) Uiso 0.370066 . U 2
C10 C 0.7580(18) 0.4048(12) 0.2762(10) 0.160(8) Uani 1.000000 . . .
F11B F 0.683(3) 0.4683(19) 0.2659(17) 0.170(3) Uiso 0.370066 . U 2
F10B F 0.776(3) 0.3415(18) 0.2408(15) 0.170(3) Uiso 0.370066 . U 2
F7B F 1.1822(19) 0.3000(12) 0.5536(13) 0.178(3) Uiso 0.547246 . U 2
F8B F 1.1842(18) 0.3575(12) 0.4885(11) 0.178(3) Uiso 0.547246 . U 2
F9B F 1.1689(19) 0.4165(14) 0.5890(12) 0.178(3) Uiso 0.547246 . U 2
F7A F 1.186(2) 0.3444(17) 0.5885(15) 0.178(3) Uiso 0.452754 . U 1
F8A F 1.168(2) 0.4180(19) 0.5153(14) 0.178(3) Uiso 0.452754 . U 1
F9A F 1.145(2) 0.4586(14) 0.5397(15) 0.178(3) Uiso 0.452754 . U 1
F10A F 0.8308(16) 0.4181(10) 0.2652(9) 0.170(3) Uiso 0.629934 . U 1
F11A F 0.7626(18) 0.4821(10) 0.2759(9) 0.170(3) Uiso 0.629934 . U 1
F12A F 0.6487(19) 0.3988(13) 0.2354(11) 0.170(3) Uiso 0.629934 . U 1


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O7 2.313(6) .
Tb1 O5 2.332(5) .
Tb1 N1 2.585(7) 3_756
Tb1 O6 2.374(5) .
Tb1 O4 2.367(6) .
Tb1 O2 2.347(5) .
Tb1 O3 2.352(6) .
Tb1 O1 2.346(6) .
O7 N3 1.330(9) .
O5 C12 1.250(9) .
N1 C16 1.348(11) .
N1 C20 1.324(10) .
O6 C14 1.243(10) .
O4 C9 1.162(15) .
O9 C22 1.374(9) .
O9 C21 1.417(9) .
O2 C4 1.228(11) .
C16 H16 0.9300 .
C16 C17 1.353(13) .
O3 C7 1.204(15) .
C27 H27 0.9300 .
C27 C26 1.384(12) .
C27 C22 1.398(11) .
O1 C2 1.252(14) .
N3 C30 1.495(11) .
N3 C28 1.303(10) .
C19 C20 1.392(11) .
C19 C18 1.359(12) .
C19 C21 1.496(12) .
C25 C26 1.396(11) .
C25 C24 1.394(12) .
C25 C28 1.437(11) .
C12 C13 1.381(12) .
C12 C11 1.536(13) .
C23 H23 0.9300 .
C23 C22 1.378(11) .
C23 C24 1.367(12) .
C15 C14 1.500(13) .
C15 F17 1.240(15) .
C15 F16 1.279(14) .
C15 F18 1.182(14) .
C26 H26 0.9300 .
C30 C31 1.507(12) .
C30 C33 1.511(14) .
C30 C29 1.572(16) .
C20 H20 0.9300 .
C18 H18 0.9300 .
C18 C17 1.359(14) .
C14 C13 1.389(13) .
N2 O8 1.271(10) .
N2 C28 1.365(10) .
N2 C33 1.495(12) .
C13 H13 0.9300 .
C24 H24 0.9300 .
C21 H21a 0.9700 .
C21 H21b 0.9700 .
C17 H17 0.9300 .
F3 C1 1.243(19) .
C9 C8 1.398(17) .
C9 C10 1.639(19) .
F2 C1 1.272(18) .
C31 H31a 0.9600 .
C31 H31b 0.9600 .
C31 H31c 0.9600 .
C32 H32a 0.9600 .
C32 H32b 0.9600 .
C32 H32c 0.9600 .
C32 C33 1.531(16) .
F1 C1 1.264(19) .
F13 C11 1.201(15) .
C33 C34 1.521(13) .
C3 H3 0.9300 .
C3 C4 1.365(14) .
C3 C2 1.417(17) .
C11 F14 1.250(13) .
C11 F15 1.323(15) .
C5 F4 1.262(13) .
C5 C4 1.510(16) .
C5 F5 1.324(15) .
C5 F6 1.283(16) .
C34 H34a 0.9600 .
C34 H34b 0.9600 .
C34 H34c 0.9600 .
C1 C2 1.573(17) .
C8 H8 0.9300 .
C8 C7 1.404(17) .
C7 C6 1.76(2) .
C29 H29a 0.9600 .
C29 H29b 0.9600 .
C29 H29c 0.9600 .
C6 F7B 1.30(2) .
C6 F8B 1.34(3) .
C6 F9B 1.37(3) .
C6 F7A 1.12(3) .
C6 F8A 1.02(3) .
C6 F9A 1.57(3) .
F12B C10 1.27(3) .
F12B F10B 1.29(4) .
C10 F11B 1.44(4) .
C10 F10B 1.47(3) .
C10 F10A 1.16(2) .
C10 F11A 1.37(2) .
C10 F12A 1.22(2) .
F8A F9A 1.05(3) .
F10A F11A 1.56(2) .

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
O5 Tb1 O7 106.5(2) . .
N1 Tb1 O7 72.2(2) 3_756 .
N1 Tb1 O5 77.9(2) 3_756 .
O6 Tb1 O7 75.7(2) . .
O6 Tb1 O5 72.0(2) . .
O6 Tb1 N1 126.8(2) . 3_756
O4 Tb1 O7 146.7(2) . .
O4 Tb1 O5 76.6(2) . .
O4 Tb1 N1 138.7(2) . 3_756
O4 Tb1 O6 73.9(2) . .
O2 Tb1 O7 88.7(2) . .
O2 Tb1 O5 139.52(19) . .
O2 Tb1 N1 142.4(2) . 3_756
O2 Tb1 O6 76.1(2) . .
O2 Tb1 O4 71.1(2) . .
O3 Tb1 O7 142.0(2) . .
O3 Tb1 O5 77.3(2) . .
O3 Tb1 N1 71.9(2) . 3_756
O3 Tb1 O6 137.7(2) . .
O3 Tb1 O4 71.2(2) . .
O3 Tb1 O2 113.2(2) . .
O1 Tb1 O7 85.1(2) . .
O1 Tb1 O5 145.2(2) . .
O1 Tb1 N1 74.7(2) . 3_756
O1 Tb1 O6 142.6(2) . .
O1 Tb1 O4 111.6(2) . .
O1 Tb1 O2 71.5(2) . .
O1 Tb1 O3 74.1(2) . .
N3 O7 Tb1 140.1(5) . .
C12 O5 Tb1 133.8(5) . .
C16 N1 Tb1 121.9(6) . 3_756
C20 N1 Tb1 121.6(5) . 3_756
C20 N1 C16 116.5(7) . .
C14 O6 Tb1 131.0(6) . .
C9 O4 Tb1 135.4(7) . .
C21 O9 C22 116.6(6) . .
C4 O2 Tb1 136.4(7) . .
H16 C16 N1 118.4(5) . .
C17 C16 N1 123.3(9) . .
C17 C16 H16 118.4(6) . .
C7 O3 Tb1 132.3(7) . .
C26 C27 H27 120.5(5) . .
C22 C27 H27 120.5(5) . .
C22 C27 C26 119.1(8) . .
C2 O1 Tb1 132.2(7) . .
C30 N3 O7 119.7(7) . .
C28 N3 O7 125.5(7) . .
C28 N3 C30 114.1(7) . .
C18 C19 C20 116.5(8) . .
C21 C19 C20 120.5(7) . .
C21 C19 C18 122.9(8) . .
C24 C25 C26 117.2(8) . .
C28 C25 C26 121.9(8) . .
C28 C25 C24 120.9(7) . .
C13 C12 O5 127.6(8) . .
C11 C12 O5 114.2(8) . .
C11 C12 C13 118.1(8) . .
C22 C23 H23 120.3(5) . .
C24 C23 H23 120.3(5) . .
C24 C23 C22 119.4(8) . .
F17 C15 C14 114.5(11) . .
F16 C15 C14 116.0(11) . .
F16 C15 F17 101.8(12) . .
F18 C15 C14 116.4(11) . .
F18 C15 F17 102.1(16) . .
F18 C15 F16 104.1(14) . .
C25 C26 C27 121.4(8) . .
H26 C26 C27 119.3(5) . .
H26 C26 C25 119.3(5) . .
C31 C30 N3 110.7(8) . .
C33 C30 N3 100.1(7) . .
C33 C30 C31 117.5(10) . .
C29 C30 N3 103.4(8) . .
C29 C30 C31 112.1(11) . .
C29 C30 C33 111.6(9) . .
C19 C20 N1 124.0(8) . .
H20 C20 N1 118.0(5) . .
H20 C20 C19 118.0(5) . .
H18 C18 C19 119.5(6) . .
C17 C18 C19 121.0(9) . .
C17 C18 H18 119.5(6) . .
C15 C14 O6 113.3(9) . .
C13 C14 O6 128.6(8) . .
C13 C14 C15 118.1(8) . .
C28 N2 O8 124.9(8) . .
C33 N2 O8 123.4(8) . .
C33 N2 C28 111.5(8) . .
C27 C22 O9 114.0(7) . .
C23 C22 O9 125.6(7) . .
C23 C22 C27 120.4(8) . .
C14 C13 C12 120.4(8) . .
H13 C13 C12 119.8(5) . .
H13 C13 C14 119.8(5) . .
C23 C24 C25 122.5(8) . .
H24 C24 C25 118.8(5) . .
H24 C24 C23 118.8(5) . .
C19 C21 O9 108.9(7) . .
H21a C21 O9 109.9(5) . .
H21a C21 C19 109.9(5) . .
H21b C21 O9 109.9(4) . .
H21b C21 C19 109.9(5) . .
H21b C21 H21a 108.3 . .
C18 C17 C16 118.6(9) . .
H17 C17 C16 120.7(6) . .
H17 C17 C18 120.7(6) . .
C8 C9 O4 129.4(12) . .
C10 C9 O4 115.6(12) . .
C10 C9 C8 114.7(14) . .
C25 C28 N3 128.8(8) . .
N2 C28 N3 106.6(7) . .
N2 C28 C25 124.6(8) . .
H31a C31 C30 109.5 . .
H31b C31 C30 109.5 . .
H31b C31 H31a 109.5 . .
H31c C31 C30 109.5 . .
H31c C31 H31a 109.5 . .
H31c C31 H31b 109.5 . .
H32b C32 H32a 109.5 . .
H32c C32 H32a 109.5 . .
H32c C32 H32b 109.5 . .
C33 C32 H32a 109.5 . .
C33 C32 H32b 109.5 . .
C33 C32 H32c 109.5 . .
N2 C33 C30 100.6(7) . .
C32 C33 C30 112.4(9) . .
C32 C33 N2 105.5(9) . .
C34 C33 C30 117.3(10) . .
C34 C33 N2 110.2(8) . .
C34 C33 C32 109.9(10) . .
C4 C3 H3 120.6(7) . .
C2 C3 H3 120.6(7) . .
C2 C3 C4 118.9(11) . .
F13 C11 C12 113.7(12) . .
F14 C11 C12 113.3(9) . .
F14 C11 F13 112.9(14) . .
F15 C11 C12 111.6(11) . .
F15 C11 F13 106.5(11) . .
F15 C11 F14 97.3(12) . .
C4 C5 F4 114.1(13) . .
F5 C5 F4 109.4(13) . .
F5 C5 C4 107.9(10) . .
F6 C5 F4 105.1(12) . .
F6 C5 C4 116.4(12) . .
F6 C5 F5 103.4(15) . .
H34a C34 C33 109.5 . .
H34b C34 C33 109.5 . .
H34b C34 H34a 109.5 . .
H34c C34 C33 109.5 . .
H34c C34 H34a 109.5 . .
H34c C34 H34b 109.5 . .
F2 C1 F3 108.5(14) . .
F1 C1 F3 104.3(19) . .
F1 C1 F2 106.6(18) . .
C2 C1 F3 109.7(14) . .
C2 C1 F2 113.2(15) . .
C2 C1 F1 114.0(14) . .
C3 C4 O2 127.3(11) . .
C5 C4 O2 115.6(10) . .
C5 C4 C3 117.1(11) . .
C3 C2 O1 130.0(11) . .
C1 C2 O1 111.3(12) . .
C1 C2 C3 118.8(13) . .
H8 C8 C9 121.4(8) . .
C7 C8 C9 117.2(13) . .
C7 C8 H8 121.4(8) . .
C8 C7 O3 130.2(12) . .
C6 C7 O3 113.8(11) . .
C6 C7 C8 116.0(13) . .
H29a C29 C30 109.5 . .
H29b C29 C30 109.5 . .
H29b C29 H29a 109.5 . .
H29c C29 C30 109.5 . .
H29c C29 H29a 109.5 . .
H29c C29 H29b 109.5 . .
F8B C6 F7B 85(2) . .
F9B C6 F7B 114(2) . .
F9B C6 F8B 145.3(19) . .
F8A C6 F7A 138(3) . .
F9A C6 F7A 110(3) . .
F9A C6 F8A 41.6(19) . .
F11B C10 F12B 98(2) . .
F10B C10 F12B 56(2) . .
F10B C10 F11B 145(2) . .
F11A C10 F10A 75.6(13) . .
F12A C10 F10A 132(2) . .
F12A C10 F11A 97(2) . .

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C6 F7B 0.0200 -0.1226 0.4005

####################################################################### 
# 
# 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_Er
_database_code_depnum_ccdc_archive 'CCDC 1538541'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2017-07-11 downloaded from the CCDC.
;
_audit_creation_date             2017-07-04
_audit_creation_method           
;
  Olex2 1.2
  (compiled Nov  5 2012 18:25:38, GUI svn.r4372)
;
_chemical_formula_moiety         'C68 H50 Er2 F36 N6 O18'
_chemical_formula_sum            'C68 H50 Er2 F36 N6 O18 '
_chemical_formula_weight         2257.64
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00330 0.00160 'Custom 4-Gaussian' custom
F 0.01710 0.01030 'Custom 4-Gaussian' custom
H 0.00000 0.00000 'Custom 4-Gaussian' custom
O 0.01060 0.00600 'Custom 4-Gaussian' custom
N 0.00610 0.00330 'Custom 4-Gaussian' custom
Er -0.25860 4.95760 'Custom 4-Gaussian' custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_cell_length_a                   13.387(3)
_cell_length_b                   17.241(3)
_cell_length_c                   22.063(7)
_cell_angle_alpha                90
_cell_angle_beta                 124.00(2)
_cell_angle_gamma                90
_cell_volume                     4222(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12884
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.8704
_cell_measurement_theta_min      1.6231
_exptl_absorpt_coefficient_mu    2.121
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8315
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.7759
_exptl_crystal_description       block
_exptl_crystal_F_000             2208.8124
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42710
_diffrn_reflns_theta_full        25.0128
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.62
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 99.5000
_diffrn_measured_fraction_theta_max 27.8704
_diffrn_measurement_details      
;
scan:
	Number of images: 90
	           Slice: -110.0000 - 70.0000
	     Image width: 2.0000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.1136
	          2theta: -19.8736
scan:
	Number of images: 70
	           Slice: -110.0000 - 30.0000
	     Image width: 2.0000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.1136
	          2theta: -19.8736
scan:
	Number of images: 60
	           Slice: -110.0000 - 10.0000
	     Image width: 2.0000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.1136
	          2theta: -19.8736
;
_diffrn_measurement_device       
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             10370
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0694
_diffrn_orient_matrix_UB_12      -0.0267
_diffrn_orient_matrix_UB_13      0.0087
_diffrn_orient_matrix_UB_21      -0.0212
_diffrn_orient_matrix_UB_22      0.0459
_diffrn_orient_matrix_UB_23      -0.0284
_diffrn_orient_matrix_UB_31      0.0016
_diffrn_orient_matrix_UB_32      -0.0282
_diffrn_orient_matrix_UB_33      -0.0468
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710747
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -15
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                6368
_reflns_number_total             7426
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
????
;
_refine_diff_density_max         2.7489
_refine_diff_density_min         -1.2783
_refine_diff_density_rms         0.1848
_refine_ls_d_res_high            0.8405
_refine_ls_d_res_low             12.5460
_refine_ls_goodness_of_fit_ref   1.0704
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     589
_refine_ls_number_reflns         7426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.0704
_refine_ls_shift/su_max          0.0013
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1663
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H8 of C8, H24 of C24, H20 of C20, H17 of C17, H13 of C13, H16 of C16, H18
  of C18, H3 of C3, H26 of C26, {H21a,H21b} of C21, H23 of C23, H27 of C27
 At 1.5 times of:
  {H29a,H29b,H29c} of C29, {H31a,H31b,H31c} of C31, {H34a,H34b,H34c} of C34,
  {H32a,H32b,H32c} of C32
2.a Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C20(H20), C27(H27), C23(H23), C26(H26), C3(H3), C18(H18), C16(H16),
 C13(H13), C17(H17), C8(H8)
2.c Idealised Me refined as rotating group:
 C32(H32a,H32b,H32c), C34(H34a,H34b,H34c), C31(H31a,H31b,H31c), C29(H29a,H29b,
 H29c)
;
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_refinement_flags_posn
Er1 Er 0.74360(3) 0.207636(16) 0.032998(15) 0.02566(14) Uani 1.000000 .
O5 O 0.6601(4) 0.2943(2) 0.0724(2) 0.0254(10) Uani 1.000000 .
O7 O 0.8394(4) 0.2791(3) -0.0069(3) 0.0306(11) Uani 1.000000 .
N3 N 0.4149(5) 0.7249(3) 0.0845(3) 0.0275(12) Uani 1.000000 .
O6 O 0.9047(4) 0.2660(3) 0.1391(3) 0.0315(10) Uani 1.000000 .
O9 O 0.6507(4) 0.5626(3) 0.0930(2) 0.0283(10) Uani 1.000000 .
N1 N 0.9391(5) 0.3191(3) 0.0205(3) 0.0290(12) Uani 1.000000 .
C12 C 0.9094(7) 0.2975(4) 0.1921(4) 0.0301(15) Uani 1.000000 .
F16 F 0.6346(5) 0.4244(3) 0.1799(3) 0.0676(15) Uani 1.000000 .
C25 C 0.8806(6) 0.4361(4) 0.0595(4) 0.0287(14) Uani 1.000000 .
C24 C 0.7544(6) 0.4341(4) 0.0094(4) 0.0292(14) Uani 1.000000 .
H24 H 0.7204(6) 0.4035(4) -0.0324(4) 0.0351(17) Uiso 1.000000 R
N2 N 1.0730(5) 0.4117(3) 0.0689(3) 0.0346(13) Uani 1.000000 .
O1 O 0.7579(5) 0.1423(3) 0.1294(3) 0.0394(12) Uani 1.000000 .
O2 O 0.5558(4) 0.1545(3) -0.0081(3) 0.0363(11) Uani 1.000000 .
F10 F 1.0383(6) -0.0585(3) 0.1049(3) 0.0757(17) Uani 1.000000 .
C33 C 1.0343(7) 0.2925(4) 0.0094(5) 0.0363(17) Uani 1.000000 .
O3 O 0.6999(5) 0.1227(3) -0.0602(3) 0.0364(11) Uani 1.000000 .
C14 C 0.6966(6) 0.3241(4) 0.1331(4) 0.0282(14) Uani 1.000000 .
O4 O 0.9005(5) 0.1190(3) 0.0800(3) 0.0370(12) Uani 1.000000 .
F11 F 1.1228(5) 0.0533(3) 0.1441(3) 0.0697(16) Uani 1.000000 .
C20 C 0.5081(6) 0.6879(4) 0.0906(3) 0.0267(14) Uani 1.000000 .
H20 H 0.5139(6) 0.6884(4) 0.0506(3) 0.0321(17) Uiso 1.000000 R
C19 C 0.5970(6) 0.6488(4) 0.1534(4) 0.0298(15) Uani 1.000000 .
C27 C 0.8557(6) 0.5264(4) 0.1341(4) 0.0290(14) Uani 1.000000 .
H27 H 0.8894(6) 0.5579(4) 0.1752(4) 0.0347(17) Uiso 1.000000 R
F18 F 0.5040(5) 0.3814(4) 0.0761(3) 0.0723(17) Uani 1.000000 .
C28 C 0.9599(6) 0.3895(4) 0.0490(4) 0.0310(15) Uani 1.000000 .
O8 O 1.1195(5) 0.4783(3) 0.0923(4) 0.0514(15) Uani 1.000000 .
F8 F 0.6729(6) -0.0625(3) -0.1300(3) 0.0789(18) Uani 1.000000 .
F9 F 0.6678(6) 0.0454(5) -0.1826(3) 0.089(2) Uani 1.000000 .
C23 C 0.6809(6) 0.4775(4) 0.0223(4) 0.0293(14) Uani 1.000000 .
H23 H 0.5978(6) 0.4763(4) -0.0111(4) 0.0352(17) Uiso 1.000000 R
C21 C 0.6988(7) 0.6105(4) 0.1566(4) 0.0362(16) Uani 1.000000 .
H21a H 0.7442(7) 0.5791(4) 0.2004(4) 0.043(2) Uiso 1.000000 R
H21b H 0.7525(7) 0.6492(4) 0.1577(4) 0.043(2) Uiso 1.000000 R
C22 C 0.7309(6) 0.5229(4) 0.0850(3) 0.0278(14) Uani 1.000000 .
F12 F 1.0298(7) -0.0000(4) 0.1846(3) 0.095(2) Uani 1.000000 .
C26 C 0.9295(6) 0.4830(4) 0.1216(4) 0.0309(15) Uani 1.000000 .
H26 H 1.0127(6) 0.4850(4) 0.1550(4) 0.0371(18) Uiso 1.000000 R
C3 C 0.5615(8) 0.1214(6) 0.0979(5) 0.059(2) Uani 1.000000 .
H3 H 0.5150(8) 0.1108(6) 0.1162(5) 0.071(3) Uiso 1.000000 R
F15 F 1.0427(5) 0.3256(6) 0.3193(3) 0.101(3) Uani 1.000000 .
F13 F 1.0941(7) 0.2412(5) 0.2763(5) 0.174(6) Uani 1.000000 .
C18 C 0.5890(7) 0.6509(4) 0.2134(4) 0.0388(17) Uani 1.000000 .
H18 H 0.6478(7) 0.6271(4) 0.2570(4) 0.047(2) Uiso 1.000000 R
C16 C 0.4088(7) 0.7244(4) 0.1437(4) 0.0354(16) Uani 1.000000 .
H16 H 0.3445(7) 0.7496(4) 0.1405(4) 0.0424(19) Uiso 1.000000 R
F14 F 1.0998(6) 0.3547(6) 0.2525(4) 0.120(3) Uani 1.000000 .
F17 F 0.5656(7) 0.3117(4) 0.1707(5) 0.085(2) Uani 1.000000 .
C32 C 0.9875(9) 0.3135(5) -0.0703(5) 0.050(2) Uani 1.000000 .
H32a H 0.911(3) 0.289(3) -0.1029(5) 0.075(3) Uiso 1.000000 GR
H32b H 0.979(5) 0.3688(6) -0.0764(10) 0.075(3) Uiso 1.000000 GR
H32c H 1.044(3) 0.295(3) -0.0812(12) 0.075(3) Uiso 1.000000 GR
F1 F 0.8514(6) 0.1145(5) 0.2709(3) 0.101(2) Uani 1.000000 .
C1 C 0.3668(11) 0.1313(9) -0.0280(7) 0.080(4) Uani 1.000000 .
C11 C 1.0382(7) 0.3044(4) 0.2613(4) 0.0397(18) Uani 1.000000 .
C30 C 1.1412(7) 0.3440(4) 0.0663(4) 0.0385(17) Uani 1.000000 .
C34 C 1.0546(9) 0.2053(4) 0.0216(6) 0.054(3) Uani 1.000000 .
H34a H 1.063(6) 0.1915(7) 0.066(2) 0.080(4) Uiso 1.000000 GR
H34b H 0.987(3) 0.1783(4) -0.0184(19) 0.080(4) Uiso 1.000000 GR
H34c H 1.127(4) 0.1913(7) 0.024(4) 0.080(4) Uiso 1.000000 GR
F7 F 0.5391(6) 0.0223(5) -0.1565(4) 0.104(3) Uani 1.000000 .
C13 C 0.8159(6) 0.3270(4) 0.1952(4) 0.0350(16) Uani 1.000000 .
H13 H 0.8320(6) 0.3487(4) 0.2384(4) 0.0420(19) Uiso 1.000000 R
C10 C 0.6508(9) 0.0094(6) -0.1356(6) 0.065(3) Uani 1.000000 .
C7 C 0.9141(8) 0.0530(5) 0.0637(5) 0.0445(19) Uani 1.000000 .
C17 C 0.4927(7) 0.6887(5) 0.2081(4) 0.0401(17) Uani 1.000000 .
H17 H 0.4854(7) 0.6897(5) 0.2476(4) 0.048(2) Uiso 1.000000 R
C9 C 0.7359(8) 0.0536(5) -0.0588(5) 0.0468(19) Uani 1.000000 .
C31 C 1.2242(8) 0.3713(5) 0.0439(5) 0.052(2) Uani 1.000000 .
H31a H 1.1775(10) 0.396(3) -0.0029(16) 0.078(3) Uiso 1.000000 GR
H31b H 1.282(4) 0.407(3) 0.0796(18) 0.078(3) Uiso 1.000000 GR
H31c H 1.266(4) 0.3275(7) 0.041(3) 0.078(3) Uiso 1.000000 GR
C6 C 1.0260(7) 0.0115(4) 0.1252(4) 0.0425(19) Uani 1.000000 .
C4 C 0.6890(9) 0.1223(6) 0.1446(5) 0.060(2) Uani 1.000000 .
F5 F 0.3438(9) 0.0655(8) -0.0589(9) 0.198(7) Uani 1.000000 .
C15 C 0.5989(7) 0.3591(5) 0.1406(4) 0.0418(18) Uani 1.000000 .
F4 F 0.3170(7) 0.1339(9) 0.0061(5) 0.170(5) Uani 1.000000 .
F2 F 0.6791(9) 0.1020(9) 0.2441(6) 0.185(6) Uani 1.000000 .
F3 F 0.7599(8) 0.0120(5) 0.2288(4) 0.115(3) Uani 1.000000 .
F6 F 0.3191(7) 0.1806(9) -0.0730(6) 0.180(6) Uani 1.000000 .
C8 C 0.8367(8) 0.0158(5) -0.0023(5) 0.049(2) Uani 1.000000 .
H8 H 0.8524(8) -0.0350(5) -0.0087(5) 0.059(2) Uiso 1.000000 R
C2 C 0.5073(8) 0.1369(5) 0.0237(5) 0.058(2) Uani 1.000000 .
C5 C 0.7462(9) 0.0911(7) 0.2236(6) 0.068(3) Uani 1.000000 .
C29 C 1.2119(8) 0.3093(6) 0.1427(5) 0.056(2) Uani 1.000000 .
H29a H 1.262(5) 0.3486(11) 0.1775(7) 0.085(4) Uiso 1.000000 GR
H29b H 1.1570(8) 0.290(4) 0.1540(15) 0.085(4) Uiso 1.000000 GR
H29c H 1.262(5) 0.268(3) 0.1449(11) 0.085(4) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O5 2.307(4) .
Er1 O7 2.281(5) .
Er1 N3 2.534(6) 3_665
Er1 O6 2.345(5) .
Er1 O1 2.319(5) .
Er1 O2 2.331(5) .
Er1 O3 2.316(5) .
Er1 O4 2.320(5) .
O5 C14 1.252(8) .
O7 N1 1.310(8) .
N3 C20 1.339(9) .
N3 C16 1.354(9) .
O6 C12 1.259(9) .
O9 C21 1.433(8) .
O9 C22 1.365(8) .
N1 C33 1.498(9) .
N1 C28 1.322(9) .
C12 C11 1.540(10) .
C12 C13 1.388(11) .
F16 C15 1.336(9) .
C25 C24 1.410(10) .
C25 C28 1.451(9) .
C25 C26 1.399(9) .
C24 H24 0.9300 .
C24 C23 1.386(10) .
N2 C28 1.375(9) .
N2 O8 1.270(8) .
N2 C30 1.503(9) .
O1 C4 1.194(12) .
O2 C2 1.230(11) .
F10 C6 1.328(9) .
C33 C32 1.545(11) .
C33 C30 1.549(11) .
C33 C34 1.524(9) .
O3 C9 1.280(10) .
C14 C13 1.407(10) .
C14 C15 1.531(10) .
O4 C7 1.238(9) .
F11 C6 1.330(10) .
C20 H20 0.9300 .
C20 C19 1.395(9) .
C19 C21 1.481(10) .
C19 C18 1.388(10) .
C27 H27 0.9300 .
C27 C22 1.394(9) .
C27 C26 1.384(10) .
F18 C15 1.329(9) .
F8 C10 1.264(12) .
F9 C10 1.333(12) .
C23 H23 0.9300 .
C23 C22 1.392(9) .
C21 H21a 0.9700 .
C21 H21b 0.9700 .
F12 C6 1.297(10) .
C26 H26 0.9300 .
C3 H3 0.9300 .
C3 C4 1.417(13) .
C3 C2 1.396(13) .
F15 C11 1.301(10) .
F13 C11 1.258(10) .
C18 H18 0.9300 .
C18 C17 1.390(11) .
C16 H16 0.9300 .
C16 C17 1.370(11) .
F14 C11 1.283(11) .
F17 C15 1.280(10) .
C32 H32a 0.9600 .
C32 H32b 0.9600 .
C32 H32c 0.9600 .
F1 C5 1.262(12) .
C1 F5 1.269(16) .
C1 F4 1.254(14) .
C1 F6 1.187(16) .
C1 C2 1.564(15) .
C30 C31 1.522(11) .
C30 C29 1.521(11) .
C34 H34a 0.9600 .
C34 H34b 0.9600 .
C34 H34c 0.9600 .
F7 C10 1.314(12) .
C13 H13 0.9300 .
C10 C9 1.610(14) .
C7 C6 1.525(11) .
C7 C8 1.385(12) .
C17 H17 0.9300 .
C9 C8 1.385(12) .
C31 H31a 0.9600 .
C31 H31b 0.9600 .
C31 H31c 0.9600 .
C4 C5 1.556(13) .
F2 C5 1.226(13) .
F3 C5 1.371(13) .
C8 H8 0.9300 .
C29 H29a 0.9600 .
C29 H29b 0.9600 .
C29 H29c 0.9600 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7 Er1 O5 106.89(16) . .
N3 Er1 O5 77.47(17) 3_665 .
N3 Er1 O7 71.75(18) 3_665 .
O6 Er1 O5 73.43(16) . .
O6 Er1 O7 75.64(17) . .
O6 Er1 N3 126.94(18) . 3_665
O1 Er1 O5 77.19(17) . .
O1 Er1 O7 147.25(18) . .
O1 Er1 N3 138.93(19) . 3_665
O1 Er1 O6 74.59(18) . .
O2 Er1 O5 75.93(17) . .
O2 Er1 O7 141.20(17) . .
O2 Er1 N3 71.27(18) . 3_665
O2 Er1 O6 138.30(17) . .
O2 Er1 O1 71.54(17) . .
O3 Er1 O5 143.91(17) . .
O3 Er1 O7 85.23(18) . .
O3 Er1 N3 74.38(18) . 3_665
O3 Er1 O6 142.41(17) . .
O3 Er1 O1 110.93(18) . .
O3 Er1 O2 73.97(18) . .
O4 Er1 O5 139.99(16) . .
O4 Er1 O7 87.98(18) . .
O4 Er1 N3 142.21(18) . 3_665
O4 Er1 O6 74.86(16) . .
O4 Er1 O1 71.34(19) . .
O4 Er1 O2 115.13(18) . .
O4 Er1 O3 72.38(17) . .
C14 O5 Er1 133.4(4) . .
N1 O7 Er1 138.8(4) . .
C20 N3 Er1 121.5(4) . 3_665
C16 N3 Er1 121.5(5) . 3_665
C16 N3 C20 117.1(6) . .
C12 O6 Er1 130.8(5) . .
C22 O9 C21 117.4(5) . .
C33 N1 O7 120.2(5) . .
C28 N1 O7 126.3(6) . .
C28 N1 C33 112.7(6) . .
C11 C12 O6 113.6(7) . .
C13 C12 O6 128.7(7) . .
C13 C12 C11 117.7(6) . .
C28 C25 C24 121.6(6) . .
C26 C25 C24 118.8(6) . .
C26 C25 C28 119.6(6) . .
H24 C24 C25 119.9(4) . .
C23 C24 C25 120.2(6) . .
C23 C24 H24 119.9(4) . .
O8 N2 C28 125.7(6) . .
C30 N2 C28 110.8(6) . .
C30 N2 O8 123.3(6) . .
C4 O1 Er1 135.8(6) . .
C2 O2 Er1 132.3(5) . .
C32 C33 N1 105.9(6) . .
C30 C33 N1 100.3(6) . .
C30 C33 C32 113.0(6) . .
C34 C33 N1 110.9(6) . .
C34 C33 C32 110.5(7) . .
C34 C33 C30 115.4(7) . .
C9 O3 Er1 131.5(5) . .
C13 C14 O5 127.4(6) . .
C15 C14 O5 115.6(6) . .
C15 C14 C13 117.0(6) . .
C7 O4 Er1 136.0(5) . .
H20 C20 N3 118.0(4) . .
C19 C20 N3 124.1(6) . .
C19 C20 H20 118.0(4) . .
C21 C19 C20 121.0(6) . .
C18 C19 C20 117.2(6) . .
C18 C19 C21 121.8(6) . .
C22 C27 H27 120.0(4) . .
C26 C27 H27 120.0(4) . .
C26 C27 C22 120.1(6) . .
C25 C28 N1 127.3(6) . .
N2 C28 N1 108.1(6) . .
N2 C28 C25 124.6(6) . .
H23 C23 C24 119.8(4) . .
C22 C23 C24 120.3(6) . .
C22 C23 H23 119.8(4) . .
C19 C21 O9 108.3(5) . .
H21a C21 O9 110.0(3) . .
H21a C21 C19 110.0(4) . .
H21b C21 O9 110.0(4) . .
H21b C21 C19 110.0(4) . .
H21b C21 H21a 108.4 . .
C27 C22 O9 124.4(6) . .
C23 C22 O9 115.7(6) . .
C23 C22 C27 119.9(6) . .
C27 C26 C25 120.8(6) . .
H26 C26 C25 119.6(4) . .
H26 C26 C27 119.6(4) . .
C4 C3 H3 120.8(6) . .
C2 C3 H3 120.8(6) . .
C2 C3 C4 118.4(9) . .
H18 C18 C19 120.2(4) . .
C17 C18 C19 119.7(7) . .
C17 C18 H18 120.2(4) . .
H16 C16 N3 118.4(4) . .
C17 C16 N3 123.1(7) . .
C17 C16 H16 118.4(5) . .
H32a C32 C33 109.5 . .
H32b C32 C33 109.5 . .
H32b C32 H32a 109.5 . .
H32c C32 C33 109.5 . .
H32c C32 H32a 109.5 . .
H32c C32 H32b 109.5 . .
F4 C1 F5 107.7(13) . .
F6 C1 F5 109.6(14) . .
F6 C1 F4 105.0(15) . .
C2 C1 F5 106.2(12) . .
C2 C1 F4 112.7(11) . .
C2 C1 F6 115.5(10) . .
F15 C11 C12 114.0(7) . .
F13 C11 C12 111.4(7) . .
F13 C11 F15 106.9(9) . .
F14 C11 C12 111.2(7) . .
F14 C11 F15 106.2(8) . .
F14 C11 F13 106.8(10) . .
C33 C30 N2 99.8(6) . .
C31 C30 N2 109.9(6) . .
C31 C30 C33 115.2(7) . .
C29 C30 N2 106.1(7) . .
C29 C30 C33 113.2(7) . .
C29 C30 C31 111.5(7) . .
H34a C34 C33 109.5 . .
H34b C34 C33 109.5 . .
H34b C34 H34a 109.5 . .
H34c C34 C33 109.5 . .
H34c C34 H34a 109.5 . .
H34c C34 H34b 109.5 . .
C14 C13 C12 120.2(6) . .
H13 C13 C12 119.9(4) . .
H13 C13 C14 119.9(4) . .
F9 C10 F8 113.6(10) . .
F7 C10 F8 111.0(10) . .
F7 C10 F9 107.7(9) . .
C9 C10 F8 111.9(8) . .
C9 C10 F9 105.6(8) . .
C9 C10 F7 106.6(9) . .
C6 C7 O4 113.8(7) . .
C8 C7 O4 126.0(8) . .
C8 C7 C6 120.2(7) . .
C16 C17 C18 118.8(7) . .
H17 C17 C18 120.6(4) . .
H17 C17 C16 120.6(5) . .
C10 C9 O3 112.4(7) . .
C8 C9 O3 128.7(8) . .
C8 C9 C10 118.9(7) . .
H31a C31 C30 109.5 . .
H31b C31 C30 109.5 . .
H31b C31 H31a 109.5 . .
H31c C31 C30 109.5 . .
H31c C31 H31a 109.5 . .
H31c C31 H31b 109.5 . .
F11 C6 F10 108.4(7) . .
F12 C6 F10 105.1(7) . .
F12 C6 F11 106.5(7) . .
C7 C6 F10 111.8(7) . .
C7 C6 F11 108.9(6) . .
C7 C6 F12 115.8(7) . .
C3 C4 O1 127.2(9) . .
C5 C4 O1 116.1(8) . .
C5 C4 C3 116.7(9) . .
C14 C15 F16 112.6(7) . .
F18 C15 F16 103.4(7) . .
F18 C15 C14 111.2(6) . .
F17 C15 F16 107.7(7) . .
F17 C15 C14 111.8(7) . .
F17 C15 F18 109.8(8) . .
C9 C8 C7 120.5(8) . .
H8 C8 C7 119.8(5) . .
H8 C8 C9 119.8(5) . .
C3 C2 O2 128.4(9) . .
C1 C2 O2 113.7(8) . .
C1 C2 C3 117.9(9) . .
C4 C5 F1 116.1(8) . .
F2 C5 F1 110.7(12) . .
F2 C5 C4 110.9(10) . .
F3 C5 F1 102.4(9) . .
F3 C5 C4 113.4(10) . .
F3 C5 F2 102.3(11) . .
H29a C29 C30 109.5 . .
H29b C29 C30 109.5 . .
H29b C29 H29a 109.5 . .
H29c C29 C30 109.5 . .
H29c C29 H29a 109.5 . .
H29c C29 H29b 109.5 . .

####################################################################### 
# 
# 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_Dy
_database_code_depnum_ccdc_archive 'CCDC 1538539'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2017-07-11 downloaded from the CCDC.
;
_audit_creation_date             2017-07-04
_audit_creation_method           
;
  Olex2 1.2
  (compiled Nov  5 2012 18:25:38, GUI svn.r4372)
;
_chemical_formula_moiety         'C68 H50 Dy2 F36 N6 O18'
_chemical_formula_sum            'C68 H50 Dy2 F36 N6 O18 '
_chemical_formula_weight         2248.12
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00330 0.00160 'Custom 4-Gaussian' custom
F 0.01710 0.01030 'Custom 4-Gaussian' custom
H 0.00000 0.00000 'Custom 4-Gaussian' custom
O 0.01060 0.00600 'Custom 4-Gaussian' custom
N 0.00610 0.00330 'Custom 4-Gaussian' custom
Dy -0.18920 4.40980 'Custom 4-Gaussian' custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_cell_length_a                   13.394(3)
_cell_length_b                   17.257(3)
_cell_length_c                   22.104(7)
_cell_angle_alpha                90
_cell_angle_beta                 124.21(2)
_cell_angle_gamma                90
_cell_volume                     4225(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11858
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.8585
_cell_measurement_theta_min      1.6228
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7039
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.7669
_exptl_crystal_description       block
_exptl_crystal_F_000             2201.0802
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42161
_diffrn_reflns_theta_full        25.0082
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.62
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 99.2000
_diffrn_measured_fraction_theta_max 27.8585
_diffrn_measurement_details      
;
scan:
	Number of images: 90
	           Slice: -110.0000 - 70.0000
	     Image width: 2.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0275
	          2theta: -19.8810
scan:
	Number of images: 70
	           Slice: -110.0000 - 30.0000
	     Image width: 2.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0275
	          2theta: -19.8810
scan:
	Number of images: 60
	           Slice: -110.0000 - 10.0000
	     Image width: 2.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.0275
	          2theta: -19.8810
;
_diffrn_measurement_device       
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             10422
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0671
_diffrn_orient_matrix_UB_12      -0.0323
_diffrn_orient_matrix_UB_13      -0.0067
_diffrn_orient_matrix_UB_21      -0.0084
_diffrn_orient_matrix_UB_22      0.0058
_diffrn_orient_matrix_UB_23      0.0570
_diffrn_orient_matrix_UB_31      -0.0253
_diffrn_orient_matrix_UB_32      0.0477
_diffrn_orient_matrix_UB_33      -0.0086
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710747
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -15
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                6455
_reflns_number_total             7439
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
????
;
_refine_diff_density_max         1.7734
_refine_diff_density_min         -1.2533
_refine_diff_density_rms         0.1758
_refine_ls_d_res_high            0.8406
_refine_ls_d_res_low             12.5485
_refine_ls_goodness_of_fit_ref   1.0382
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     589
_refine_ls_number_reflns         7439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.0382
_refine_ls_shift/su_max          0.0039
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1648
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H13 of C13, H8 of C8, H3 of C3, H34 of C34, H33 of C33, H31 of C31, H30 of
  C30, {H28a,H28b} of C28, H23 of C23, H24 of C24, H25 of C25, H27 of C27
 At 1.5 times of:
  {H16a,H16b,H16c} of C16, {H18a,H18b,H18c} of C18, {H20a,H20b,H20c} of C20,
  {H21a,H21b,H21c} of C21
2.a Secondary CH2 refined with riding coordinates:
 C28(H28a,H28b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C23(H23), C24(H24), C25(H25), C27(H27), C30(H30),
 C31(H31), C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C18(H18a,H18b,H18c), C20(H20a,H20b,H20c), C21(H21a,H21b,
 H21c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Dy1 Dy 0.25598(3) 0.207764(16) 0.466783(15) 0.02655(14) Uani 1.000000 .
F1 F 0.4336(6) 0.3119(3) 0.3286(4) 0.084(2) Uani 1.000000 .
F2 F 0.3637(5) 0.4249(3) 0.3187(3) 0.0669(14) Uani 1.000000 .
F3 F 0.4951(5) 0.3829(4) 0.4232(3) 0.0706(16) Uani 1.000000 .
F4 F -0.0441(5) 0.3255(5) 0.1793(3) 0.101(2) Uani 1.000000 .
F5 F -0.1007(5) 0.3566(6) 0.2458(3) 0.121(3) Uani 1.000000 .
F6 F -0.0960(8) 0.2425(5) 0.2227(5) 0.181(6) Uani 1.000000 .
F7 F 0.1481(6) 0.1150(4) 0.2282(3) 0.093(2) Uani 1.000000 .
F8 F 0.2418(7) 0.0122(4) 0.2714(4) 0.108(2) Uani 1.000000 .
F9 F 0.3209(8) 0.1035(8) 0.2547(5) 0.169(5) Uani 1.000000 .
F10 F 0.6838(7) 0.1359(8) 0.4926(5) 0.158(4) Uani 1.000000 .
F11 F 0.6588(8) 0.0665(8) 0.5594(8) 0.190(6) Uani 1.000000 .
F12 F 0.6808(7) 0.1834(9) 0.5721(6) 0.184(6) Uani 1.000000 .
F13 F -0.0334(7) -0.0009(4) 0.3152(3) 0.092(2) Uani 1.000000 .
F14 F -0.1232(4) 0.0518(3) 0.3570(3) 0.0676(15) Uani 1.000000 .
F15 F -0.0383(6) -0.0601(3) 0.3961(3) 0.0737(16) Uani 1.000000 .
F16 F 0.3283(6) -0.0632(3) 0.6306(3) 0.0763(17) Uani 1.000000 .
F17 F 0.3351(6) 0.0442(4) 0.6832(3) 0.0848(19) Uani 1.000000 .
F18 F 0.4617(5) 0.0214(4) 0.6557(4) 0.101(2) Uani 1.000000 .
O1 O 0.3387(4) 0.2952(2) 0.4267(2) 0.0279(10) Uani 1.000000 .
O2 O 0.0940(4) 0.2670(3) 0.3597(2) 0.0332(10) Uani 1.000000 .
O3 O 0.2422(4) 0.1415(3) 0.3702(3) 0.0394(12) Uani 1.000000 .
O4 O 0.4454(4) 0.1545(3) 0.5081(3) 0.0376(11) Uani 1.000000 .
O5 O 0.3007(5) 0.1219(3) 0.5604(3) 0.0376(11) Uani 1.000000 .
O6 O 0.0988(4) 0.1176(3) 0.4199(2) 0.0380(11) Uani 1.000000 .
O7 O -0.1190(5) 0.4796(3) 0.4081(3) 0.0467(13) Uani 1.000000 .
O8 O 0.1597(4) 0.2798(2) 0.5066(3) 0.0308(10) Uani 1.000000 .
O9 O 0.6514(4) 0.4379(2) 0.5932(2) 0.0278(9) Uani 1.000000 .
N1 N -0.0738(5) 0.4131(3) 0.4313(3) 0.0348(13) Uani 1.000000 .
N2 N 0.0603(5) 0.3204(3) 0.4797(3) 0.0286(12) Uani 1.000000 .
N3 N 0.4166(5) 0.2761(3) 0.5855(3) 0.0293(12) Uani 1.000000 .
C1 C 0.3999(7) 0.3597(5) 0.3588(4) 0.0417(17) Uani 1.000000 .
C2 C 0.3015(6) 0.3251(4) 0.3655(3) 0.0302(14) Uani 1.000000 .
C3 C 0.1837(6) 0.3276(4) 0.3044(4) 0.0366(16) Uani 1.000000 .
H3 H 0.1675(6) 0.3493(4) 0.2612(4) 0.0439(19) Uiso 1.000000 R
C4 C 0.0895(6) 0.2982(3) 0.3068(3) 0.0291(14) Uani 1.000000 .
C5 C -0.0390(7) 0.3060(4) 0.2376(4) 0.0419(18) Uani 1.000000 .
C6 C 0.2534(9) 0.0918(7) 0.2755(5) 0.068(3) Uani 1.000000 .
C7 C 0.3108(8) 0.1228(5) 0.3543(5) 0.056(2) Uani 1.000000 .
C8 C 0.4395(8) 0.1225(6) 0.4020(5) 0.063(2) Uani 1.000000 .
H8 H 0.4863(8) 0.1125(6) 0.3839(5) 0.076(3) Uiso 1.000000 R
C9 C 0.4932(8) 0.1375(6) 0.4756(5) 0.060(2) Uani 1.000000 .
C10 C 0.6335(11) 0.1332(9) 0.5278(7) 0.084(4) Uani 1.000000 .
C11 C 0.3506(9) 0.0091(6) 0.6359(5) 0.063(2) Uani 1.000000 .
C12 C 0.2641(8) 0.0537(5) 0.5591(4) 0.0459(18) Uani 1.000000 .
C13 C 0.1641(8) 0.0144(4) 0.5027(4) 0.0471(19) Uani 1.000000 .
H13 H 0.1500(8) -0.0367(4) 0.5092(4) 0.056(2) Uiso 1.000000 R
C14 C 0.0855(7) 0.0515(4) 0.4369(4) 0.0418(17) Uani 1.000000 .
C15 C -0.0272(7) 0.0098(4) 0.3753(4) 0.0431(18) Uani 1.000000 .
C16 C -0.2127(8) 0.3113(5) 0.3562(5) 0.056(2) Uani 1.000000 .
H16a H -0.1575(8) 0.290(3) 0.3458(14) 0.085(3) Uiso 1.000000 GR
H16b H -0.265(4) 0.271(3) 0.3529(11) 0.085(3) Uiso 1.000000 GR
H16c H -0.260(5) 0.3512(10) 0.3214(6) 0.085(3) Uiso 1.000000 GR
C17 C -0.1423(7) 0.3452(4) 0.4328(4) 0.0371(16) Uani 1.000000 .
C18 C -0.2258(8) 0.3718(5) 0.4549(5) 0.050(2) Uani 1.000000 .
H18a H -0.262(4) 0.3274(5) 0.462(3) 0.075(3) Uiso 1.000000 GR
H18b H -0.1803(12) 0.400(3) 0.4998(17) 0.075(3) Uiso 1.000000 GR
H18c H -0.288(3) 0.404(3) 0.4172(15) 0.075(3) Uiso 1.000000 GR
C19 C -0.0358(7) 0.2936(4) 0.4898(4) 0.0351(16) Uani 1.000000 .
C20 C -0.0561(9) 0.2068(4) 0.4759(6) 0.052(2) Uani 1.000000 .
H20a H -0.067(6) 0.1946(7) 0.4303(18) 0.078(3) Uiso 1.000000 GR
H20b H 0.012(3) 0.1793(4) 0.5149(19) 0.078(3) Uiso 1.000000 GR
H20c H -0.127(3) 0.1919(8) 0.474(4) 0.078(3) Uiso 1.000000 GR
C21 C 0.0104(8) 0.3136(5) 0.5693(5) 0.0484(19) Uani 1.000000 .
H21a H 0.085(3) 0.287(3) 0.6020(5) 0.073(3) Uiso 1.000000 GR
H21b H 0.024(5) 0.3684(7) 0.5767(10) 0.073(3) Uiso 1.000000 GR
H21c H -0.049(2) 0.298(3) 0.5786(11) 0.073(3) Uiso 1.000000 GR
C22 C 0.0394(6) 0.3907(4) 0.4516(3) 0.0301(14) Uani 1.000000 .
C23 C 0.4109(7) 0.2759(4) 0.6448(4) 0.0349(15) Uani 1.000000 .
H23 H 0.3474(7) 0.2502(4) 0.6419(4) 0.0419(18) Uiso 1.000000 R
C24 C 0.4957(7) 0.3123(5) 0.7090(4) 0.0400(17) Uani 1.000000 .
H24 H 0.4890(7) 0.3115(5) 0.7487(4) 0.048(2) Uiso 1.000000 R
C25 C 0.5913(7) 0.3502(4) 0.7140(4) 0.0366(16) Uani 1.000000 .
H25 H 0.6499(7) 0.3745(4) 0.7574(4) 0.0440(19) Uiso 1.000000 R
C26 C 0.5992(6) 0.3516(3) 0.6543(3) 0.0283(14) Uani 1.000000 .
C27 C 0.5092(6) 0.3130(4) 0.5916(3) 0.0279(13) Uani 1.000000 .
H27 H 0.5141(6) 0.3129(4) 0.5512(3) 0.0335(16) Uiso 1.000000 R
C28 C 0.7010(6) 0.3903(4) 0.6570(3) 0.0343(15) Uani 1.000000 .
H28a H 0.7546(6) 0.3517(4) 0.6580(3) 0.0412(18) Uiso 1.000000 R
H28b H 0.7469(6) 0.4218(4) 0.7008(3) 0.0412(18) Uiso 1.000000 R
C29 C 0.7322(6) 0.4771(3) 0.5852(3) 0.0275(13) Uani 1.000000 .
C30 C 0.8565(6) 0.4734(3) 0.6341(4) 0.0298(14) Uani 1.000000 .
H30 H 0.8904(6) 0.4423(3) 0.6756(4) 0.0358(17) Uiso 1.000000 R
C31 C 0.9299(6) 0.5160(4) 0.6212(4) 0.0303(14) Uani 1.000000 .
H31 H 1.0133(6) 0.5135(4) 0.6544(4) 0.0364(17) Uiso 1.000000 R
C32 C 0.8813(6) 0.5629(4) 0.5592(4) 0.0296(14) Uani 1.000000 .
C33 C 0.7555(6) 0.5651(4) 0.5095(3) 0.0288(14) Uani 1.000000 .
H33 H 0.7215(6) 0.5953(4) 0.4675(3) 0.0346(16) Uiso 1.000000 R
C34 C 0.6816(6) 0.5227(3) 0.5222(3) 0.0276(13) Uani 1.000000 .
H34 H 0.5983(6) 0.5245(3) 0.4889(3) 0.0331(16) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.323(4) .
Dy1 O2 2.362(4) .
Dy1 O3 2.336(5) .
Dy1 O4 2.347(5) .
Dy1 O5 2.332(5) .
Dy1 O6 2.340(4) .
Dy1 O8 2.294(5) .
Dy1 N3 2.560(5) .
F1 C1 1.293(9) .
F2 C1 1.342(9) .
F3 C1 1.330(9) .
F4 C5 1.296(10) .
F5 C5 1.283(10) .
F6 C5 1.268(10) .
F7 C6 1.259(11) .
F8 C6 1.379(13) .
F9 C6 1.240(12) .
F10 C10 1.286(14) .
F11 C10 1.289(16) .
F12 C10 1.188(15) .
F13 C15 1.295(10) .
F14 C15 1.326(9) .
F15 C15 1.328(9) .
F16 C11 1.274(11) .
F17 C11 1.321(11) .
F18 C11 1.311(11) .
O1 C2 1.259(8) .
O2 C4 1.257(8) .
O3 C7 1.198(11) .
O4 C9 1.237(11) .
O5 C12 1.269(9) .
O6 C14 1.244(9) .
O7 N1 1.265(7) .
O8 N2 1.313(7) .
O9 C28 1.433(7) .
O9 C29 1.368(7) .
N1 C17 1.499(9) .
N1 C22 1.373(9) .
N2 C19 1.499(9) .
N2 C22 1.319(8) .
N3 C23 1.355(9) .
N3 C27 1.332(9) .
C1 C2 1.529(10) .
C2 C3 1.386(9) .
C3 H3 0.9300 .
C3 C4 1.388(10) .
C4 C5 1.536(9) .
C6 C7 1.550(12) .
C7 C8 1.428(12) .
C8 H8 0.9300 .
C8 C9 1.385(13) .
C9 C10 1.559(14) .
C11 C12 1.613(13) .
C12 C13 1.390(11) .
C13 H13 0.9300 .
C13 C14 1.383(11) .
C14 C15 1.530(10) .
C16 H16a 0.9600 .
C16 H16b 0.9600 .
C16 H16c 0.9600 .
C16 C17 1.517(11) .
C17 C18 1.522(10) .
C17 C19 1.548(11) .
C18 H18a 0.9600 .
C18 H18b 0.9600 .
C18 H18c 0.9600 .
C19 C20 1.522(9) .
C19 C21 1.537(11) .
C20 H20a 0.9600 .
C20 H20b 0.9600 .
C20 H20c 0.9600 .
C21 H21a 0.9600 .
C21 H21b 0.9600 .
C21 H21c 0.9600 .
C22 C32 1.452(9) 3_666
C23 H23 0.9300 .
C23 C24 1.373(10) .
C24 H24 0.9300 .
C24 C25 1.386(10) .
C25 H25 0.9300 .
C25 C26 1.382(10) .
C26 C27 1.393(9) .
C26 C28 1.489(9) .
C27 H27 0.9300 .
C28 H28a 0.9700 .
C28 H28b 0.9700 .
C29 C30 1.386(9) .
C29 C34 1.399(9) .
C30 H30 0.9300 .
C30 C31 1.381(9) .
C31 H31 0.9300 .
C31 C32 1.399(9) .
C32 C33 1.402(9) .
C33 H33 0.9300 .
C33 C34 1.380(9) .
C34 H34 0.9300 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Dy1 O1 72.72(16) . .
O3 Dy1 O1 77.19(17) . .
O3 Dy1 O2 74.92(17) . .
O4 Dy1 O1 76.09(17) . .
O4 Dy1 O2 137.91(17) . .
O4 Dy1 O3 71.13(17) . .
O5 Dy1 O1 144.24(17) . .
O5 Dy1 O2 142.82(17) . .
O5 Dy1 O3 110.42(18) . .
O5 Dy1 O4 73.98(18) . .
O6 Dy1 O1 140.06(15) . .
O6 Dy1 O2 75.73(16) . .
O6 Dy1 O3 71.40(18) . .
O6 Dy1 O4 114.73(17) . .
O6 Dy1 O5 71.85(16) . .
O8 Dy1 O1 106.65(16) . .
O8 Dy1 O2 75.66(17) . .
O8 Dy1 O3 147.54(17) . .
O8 Dy1 O4 141.34(16) . .
O8 Dy1 O5 85.58(17) . .
O8 Dy1 O6 88.30(17) . .
N3 Dy1 O1 77.64(16) . .
N3 Dy1 O2 126.64(18) . .
N3 Dy1 O3 138.69(18) . .
N3 Dy1 O4 71.34(17) . .
N3 Dy1 O5 74.61(17) . .
N3 Dy1 O6 142.02(17) . .
N3 Dy1 O8 71.74(17) . .
C2 O1 Dy1 133.6(4) . .
C4 O2 Dy1 130.8(4) . .
C7 O3 Dy1 136.1(5) . .
C9 O4 Dy1 131.8(5) . .
C12 O5 Dy1 131.8(5) . .
C14 O6 Dy1 136.2(5) . .
N2 O8 Dy1 139.4(4) . .
C29 O9 C28 116.6(5) . .
C17 N1 O7 123.9(6) . .
C22 N1 O7 125.3(6) . .
C22 N1 C17 110.5(5) . .
C19 N2 O8 120.3(5) . .
C22 N2 O8 126.6(5) . .
C22 N2 C19 112.4(5) . .
C23 N3 Dy1 121.3(4) . .
C27 N3 Dy1 121.5(4) . .
C27 N3 C23 117.3(6) . .
F2 C1 F1 107.2(6) . .
F3 C1 F1 109.9(7) . .
F3 C1 F2 103.2(6) . .
C2 C1 F1 111.8(6) . .
C2 C1 F2 112.4(6) . .
C2 C1 F3 112.0(6) . .
C1 C2 O1 114.9(6) . .
C3 C2 O1 127.4(6) . .
C3 C2 C1 117.7(6) . .
H3 C3 C2 119.6(4) . .
C4 C3 C2 120.7(6) . .
C4 C3 H3 119.6(4) . .
C3 C4 O2 128.6(6) . .
C5 C4 O2 113.8(6) . .
C5 C4 C3 117.5(6) . .
F5 C5 F4 106.5(8) . .
F6 C5 F4 106.1(8) . .
F6 C5 F5 106.4(10) . .
C4 C5 F4 114.6(7) . .
C4 C5 F5 111.7(6) . .
C4 C5 F6 111.0(6) . .
F8 C6 F7 103.3(9) . .
F9 C6 F7 110.4(11) . .
F9 C6 F8 102.5(10) . .
C7 C6 F7 116.1(8) . .
C7 C6 F8 112.6(9) . .
C7 C6 F9 110.9(9) . .
C6 C7 O3 116.4(8) . .
C8 C7 O3 126.2(9) . .
C8 C7 C6 117.3(9) . .
H8 C8 C7 120.6(6) . .
C9 C8 C7 118.7(9) . .
C9 C8 H8 120.6(6) . .
C8 C9 O4 129.1(8) . .
C10 C9 O4 112.5(8) . .
C10 C9 C8 118.4(9) . .
F11 C10 F10 107.0(12) . .
F12 C10 F10 104.8(14) . .
F12 C10 F11 110.4(14) . .
C9 C10 F10 111.9(10) . .
C9 C10 F11 106.4(11) . .
C9 C10 F12 116.0(10) . .
F17 C11 F16 112.8(9) . .
F18 C11 F16 110.6(9) . .
F18 C11 F17 108.4(8) . .
C12 C11 F16 112.3(7) . .
C12 C11 F17 106.0(8) . .
C12 C11 F18 106.5(8) . .
C11 C12 O5 112.3(7) . .
C13 C12 O5 129.6(8) . .
C13 C12 C11 118.1(7) . .
H13 C13 C12 120.1(5) . .
C14 C13 C12 119.9(7) . .
C14 C13 H13 120.1(4) . .
C13 C14 O6 126.0(7) . .
C15 C14 O6 113.6(6) . .
C15 C14 C13 120.3(7) . .
F14 C15 F13 105.9(7) . .
F15 C15 F13 105.7(6) . .
F15 C15 F14 108.8(7) . .
C14 C15 F13 116.3(7) . .
C14 C15 F14 108.4(6) . .
C14 C15 F15 111.4(7) . .
H16b C16 H16a 109.5 . .
H16c C16 H16a 109.5 . .
H16c C16 H16b 109.5 . .
C17 C16 H16a 109.5 . .
C17 C16 H16b 109.5 . .
C17 C16 H16c 109.5 . .
C16 C17 N1 106.3(6) . .
C18 C17 N1 110.0(6) . .
C18 C17 C16 111.5(7) . .
C19 C17 N1 99.9(5) . .
C19 C17 C16 113.4(6) . .
C19 C17 C18 114.7(6) . .
H18a C18 C17 109.5 . .
H18b C18 C17 109.5 . .
H18b C18 H18a 109.5 . .
H18c C18 C17 109.5 . .
H18c C18 H18a 109.5 . .
H18c C18 H18b 109.5 . .
C17 C19 N2 100.2(5) . .
C20 C19 N2 110.1(6) . .
C20 C19 C17 115.0(7) . .
C21 C19 N2 105.9(6) . .
C21 C19 C17 113.3(6) . .
C21 C19 C20 111.3(7) . .
H20a C20 C19 109.5 . .
H20b C20 C19 109.5 . .
H20b C20 H20a 109.5 . .
H20c C20 C19 109.5 . .
H20c C20 H20a 109.5 . .
H20c C20 H20b 109.5 . .
H21a C21 C19 109.5 . .
H21b C21 C19 109.5 . .
H21b C21 H21a 109.5 . .
H21c C21 C19 109.5 . .
H21c C21 H21a 109.5 . .
H21c C21 H21b 109.5 . .
N2 C22 N1 108.4(6) . .
C32 C22 N1 124.5(6) 3_666 .
C32 C22 N2 127.0(6) 3_666 .
H23 C23 N3 118.8(4) . .
C24 C23 N3 122.4(7) . .
C24 C23 H23 118.8(4) . .
H24 C24 C23 120.4(4) . .
C25 C24 C23 119.2(6) . .
C25 C24 H24 120.4(4) . .
H25 C25 C24 120.2(4) . .
C26 C25 C24 119.7(6) . .
C26 C25 H25 120.2(4) . .
C27 C26 C25 117.0(6) . .
C28 C26 C25 122.0(6) . .
C28 C26 C27 121.0(6) . .
C26 C27 N3 124.4(6) . .
H27 C27 N3 117.8(4) . .
H27 C27 C26 117.8(4) . .
C26 C28 O9 108.1(5) . .
H28a C28 O9 110.1(4) . .
H28a C28 C26 110.1(4) . .
H28b C28 O9 110.1(3) . .
H28b C28 C26 110.1(4) . .
H28b C28 H28a 108.4 . .
C30 C29 O9 124.5(6) . .
C34 C29 O9 115.5(5) . .
C34 C29 C30 120.0(6) . .
H30 C30 C29 120.1(4) . .
C31 C30 C29 119.8(6) . .
C31 C30 H30 120.1(4) . .
H31 C31 C30 119.4(4) . .
C32 C31 C30 121.2(6) . .
C32 C31 H31 119.4(4) . .
C31 C32 C22 120.0(6) . 3_666
C33 C32 C22 121.6(6) . 3_666
C33 C32 C31 118.4(6) . .
H33 C33 C32 119.7(4) . .
C34 C33 C32 120.6(6) . .
C34 C33 H33 119.7(4) . .
C33 C34 C29 120.0(6) . .
H34 C34 C29 120.0(4) . .
H34 C34 C33 120.0(4) . .

####################################################################### 
# 
# 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_Gd
_database_code_depnum_ccdc_archive 'CCDC 1538537'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2017-07-11 downloaded from the CCDC.
;
_audit_creation_date             2017-07-04
_audit_creation_method           
;
  Olex2 1.2
  (compiled Nov  5 2012 18:25:38, GUI svn.r4372)
;
_chemical_formula_moiety         'C68 H50 F36 Gd2 N6 O18'
_chemical_formula_sum            'C68 H50 F36 Gd2 N6 O18 '
_chemical_formula_weight         2237.63
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Gd 0.10424 4.27310 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_cell_length_a                   13.433(3)
_cell_length_b                   17.289(4)
_cell_length_c                   18.334(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.07(3)
_cell_angle_gamma                90
_cell_volume                     4252.0(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12152
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.8625
_cell_measurement_theta_min      1.6200
_exptl_absorpt_coefficient_mu    1.692
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8120
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.7476
_exptl_crystal_description       block
_exptl_crystal_F_000             2194.3716
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52795
_diffrn_reflns_theta_full        25.0085
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.62
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 99.9000
_diffrn_measured_fraction_theta_max 27.8625
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -110.0000 - 70.0000
	     Image width: 1.0000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0920
	          2theta: -19.8860
scan:
	Number of images: 180
	           Slice: -110.0000 - 70.0000
	     Image width: 1.0000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0920
	          2theta: -19.8860
scan:
	Number of images: 180
	           Slice: -110.0000 - 70.0000
	     Image width: 1.0000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.0920
	          2theta: -19.8860
;
_diffrn_measurement_device       
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             10466
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0713
_diffrn_orient_matrix_UB_12      -0.0112
_diffrn_orient_matrix_UB_13      0.0188
_diffrn_orient_matrix_UB_21      0.0164
_diffrn_orient_matrix_UB_22      -0.0147
_diffrn_orient_matrix_UB_23      0.0535
_diffrn_orient_matrix_UB_31      -0.0069
_diffrn_orient_matrix_UB_32      0.0517
_diffrn_orient_matrix_UB_33      0.0163
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710747
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -15
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -11
_reflns_number_gt                6801
_reflns_number_total             7492
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
????
;
_refine_diff_density_max         1.6346
_refine_diff_density_min         -1.0775
_refine_diff_density_rms         0.1594
_refine_ls_d_res_high            0.8406
_refine_ls_d_res_low             12.5701
_refine_ls_goodness_of_fit_ref   1.0508
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     589
_refine_ls_number_reflns         7492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.0508
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1687
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H27 of C27, H26 of C26, H24 of C24, H23 of C23, H3 of C3, H8 of C8, H13 of
  C13, H16 of C16, H17 of C17, H18 of C18, H20 of C20, {H21a,H21b} of C21
 At 1.5 times of:
  {H32a,H32b,H32c} of C32, {H31a,H31b,H31c} of C31, {H29a,H29b,H29c} of C29,
  {H34a,H34b,H34c} of C34
2.a Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C16(H16), C17(H17), C18(H18), C20(H20), C23(H23),
 C24(H24), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c), C31(H31a,H31b,H31c), C32(H32a,H32b,H32c), C34(H34a,H34b,
 H34c)
;
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_refinement_flags_posn
Gd1 Gd 0.78926(2) 0.707888(17) 0.033352(15) 0.03182(15) Uani 1.000000 .
F1 F 0.9212(5) 0.6147(4) 0.2723(3) 0.095(2) Uani 1.000000 .
F2 F 1.0671(6) 0.6049(8) 0.2460(5) 0.180(5) Uani 1.000000 .
F3 F 0.9716(6) 0.5120(5) 0.2290(4) 0.113(2) Uani 1.000000 .
F4 F 1.1932(6) 0.6373(8) 0.0094(5) 0.162(4) Uani 1.000000 .
F5 F 1.1004(7) 0.5687(8) -0.0591(8) 0.202(7) Uani 1.000000 .
F6 F 1.1118(8) 0.6859(9) -0.0698(6) 0.206(7) Uani 1.000000 .
F7 F 0.8055(6) 0.5198(4) -0.1558(4) 0.109(2) Uani 1.000000 .
F8 F 0.6520(5) 0.5428(4) -0.1836(3) 0.091(2) Uani 1.000000 .
F9 F 0.6969(5) 0.4361(3) -0.1305(3) 0.0823(17) Uani 1.000000 .
F10 F 0.5648(5) 0.4394(3) 0.1032(3) 0.0781(15) Uani 1.000000 .
F11 F 0.6492(6) 0.4980(4) 0.1844(3) 0.098(2) Uani 1.000000 .
F12 F 0.5188(4) 0.5509(3) 0.1423(3) 0.0712(14) Uani 1.000000 .
F13 F 1.1048(4) 0.8132(3) 0.1729(4) 0.092(2) Uani 1.000000 .
F14 F 1.0725(4) 0.8836(4) 0.0788(3) 0.0781(17) Uani 1.000000 .
F15 F 1.0445(4) 0.9257(3) 0.1823(3) 0.0744(15) Uani 1.000000 .
F16 F 0.7778(5) 0.8262(5) 0.3218(3) 0.101(2) Uani 1.000000 .
F17 F 0.6833(9) 0.7431(5) 0.2789(5) 0.186(6) Uani 1.000000 .
F18 F 0.6547(5) 0.8565(6) 0.2562(3) 0.126(3) Uani 1.000000 .
O1 O 0.9397(4) 0.6550(3) -0.0076(3) 0.0435(11) Uani 1.000000 .
O2 O 0.8734(4) 0.6414(3) 0.1306(3) 0.0423(11) Uani 1.000000 .
O3 O 0.6783(4) 0.6166(2) 0.0803(2) 0.0411(11) Uani 1.000000 .
O4 O 0.7405(4) 0.6206(3) -0.0610(3) 0.0431(11) Uani 1.000000 .
O5 O 0.9136(3) 0.7961(2) 0.0746(2) 0.0328(10) Uani 1.000000 .
O6 O 0.7349(3) 0.7675(3) 0.1418(2) 0.0364(10) Uani 1.000000 .
O7 O 0.6519(3) 0.7807(2) -0.0068(3) 0.0357(10) Uani 1.000000 .
O8 O 0.4722(4) 0.9802(3) 0.0915(3) 0.0513(13) Uani 1.000000 .
O9 O 0.9413(3) 1.0613(2) 0.0931(2) 0.0320(9) Uani 1.000000 .
N1 N 0.8318(4) 0.7767(3) -0.0859(3) 0.0338(12) Uani 1.000000 .
N2 N 0.5799(4) 0.8212(3) 0.0205(3) 0.0339(12) Uani 1.000000 .
N3 N 0.4952(4) 0.9135(3) 0.0686(3) 0.0386(12) Uani 1.000000 .
C1 C 0.9792(8) 0.5914(7) 0.2246(5) 0.073(3) Uani 1.000000 .
C2 C 0.9577(8) 0.6234(5) 0.1461(5) 0.062(2) Uani 1.000000 .
C3 C 1.0383(7) 0.6234(6) 0.0989(5) 0.069(3) Uani 1.000000 .
H3 H 1.1027(7) 0.6125(6) 0.1171(5) 0.083(3) Uiso 1.000000 R
C4 C 1.0197(7) 0.6396(5) 0.0257(5) 0.062(2) Uani 1.000000 .
C5 C 1.1093(8) 0.6345(9) -0.0263(7) 0.088(3) Uani 1.000000 .
C6 C 1.0418(6) 0.8604(5) 0.1433(4) 0.0486(18) Uani 1.000000 .
C7 C 0.9365(5) 0.8254(4) 0.1354(3) 0.0336(13) Uani 1.000000 .
C8 C 0.8801(5) 0.8280(4) 0.1968(3) 0.0382(15) Uani 1.000000 .
H8 H 0.9071(5) 0.8495(4) 0.2400(3) 0.0459(18) Uiso 1.000000 R
C9 C 0.7834(5) 0.7986(3) 0.1941(3) 0.0338(14) Uani 1.000000 .
C10 C 0.7240(6) 0.8064(4) 0.2633(4) 0.0443(17) Uani 1.000000 .
C11 C 0.5968(6) 0.5089(4) 0.1245(4) 0.0489(18) Uani 1.000000 .
C12 C 0.6479(6) 0.5505(4) 0.0628(4) 0.0468(17) Uani 1.000000 .
C13 C 0.6608(6) 0.5139(4) -0.0031(4) 0.0523(19) Uani 1.000000 .
H13 H 0.6399(6) 0.4629(4) -0.0097(4) 0.063(2) Uiso 1.000000 R
C14 C 0.7048(6) 0.5528(5) -0.0596(4) 0.0497(18) Uani 1.000000 .
C15 C 0.7144(7) 0.5087(6) -0.1351(5) 0.066(2) Uani 1.000000 .
C16 C 0.7681(5) 0.7766(4) -0.1457(4) 0.0385(15) Uani 1.000000 .
H16 H 0.7076(5) 0.7509(4) -0.1431(4) 0.0463(18) Uiso 1.000000 R
C17 C 0.7882(6) 0.8126(5) -0.2097(4) 0.0456(17) Uani 1.000000 .
H17 H 0.7422(6) 0.8115(5) -0.2495(4) 0.055(2) Uiso 1.000000 R
C18 C 0.8789(5) 0.8506(4) -0.2143(4) 0.0425(16) Uani 1.000000 .
H18 H 0.8943(5) 0.8751(4) -0.2574(4) 0.0510(19) Uiso 1.000000 R
C19 C 0.9457(5) 0.8521(3) -0.1547(3) 0.0329(13) Uani 1.000000 .
C20 C 0.9183(5) 0.8135(4) -0.0917(3) 0.0334(13) Uani 1.000000 .
H20 H 0.9633(5) 0.8136(4) -0.0513(3) 0.0401(16) Uiso 1.000000 R
C21 C 0.9555(5) 1.1093(4) 0.1570(3) 0.0373(14) Uani 1.000000 .
H21a H 0.9031(5) 1.1478(4) 0.1578(3) 0.0447(17) Uiso 1.000000 R
H21b H 0.9533(5) 1.0780(4) 0.2008(3) 0.0447(17) Uiso 1.000000 R
C22 C 0.8528(5) 1.0225(3) 0.0853(3) 0.0308(13) Uani 1.000000 .
C23 C 0.7775(5) 1.0265(3) 0.1339(3) 0.0328(13) Uani 1.000000 .
H23 H 0.7850(5) 1.0575(3) 0.1753(3) 0.0394(16) Uiso 1.000000 R
C24 C 0.6907(5) 0.9839(4) 0.1206(3) 0.0350(14) Uani 1.000000 .
H24 H 0.6403(5) 0.9865(4) 0.1534(3) 0.0420(17) Uiso 1.000000 R
C25 C 0.6781(5) 0.9375(3) 0.0589(3) 0.0318(13) Uani 1.000000 .
C26 C 0.7541(5) 0.9348(3) 0.0091(3) 0.0334(13) Uani 1.000000 .
H26 H 0.7465(5) 0.9042(3) -0.0326(3) 0.0400(16) Uiso 1.000000 R
C27 C 0.8401(5) 0.9775(3) 0.0222(3) 0.0316(13) Uani 1.000000 .
H27 H 0.8899(5) 0.9763(3) -0.0112(3) 0.0380(15) Uiso 1.000000 R
C28 C 0.5876(5) 0.8914(4) 0.0479(3) 0.0346(14) Uani 1.000000 .
C29 C 0.4320(6) 0.8126(5) 0.1449(5) 0.059(2) Uani 1.000000 .
H29a H 0.4974(16) 0.792(3) 0.1550(13) 0.088(3) Uiso 1.000000 GR
H29b H 0.420(5) 0.8533(9) 0.1791(5) 0.088(3) Uiso 1.000000 GR
H29c H 0.383(3) 0.773(3) 0.1495(11) 0.088(3) Uiso 1.000000 GR
C30 C 0.4244(5) 0.8452(4) 0.0671(4) 0.0425(16) Uani 1.000000 .
C31 C 0.3192(5) 0.8721(5) 0.0460(5) 0.054(2) Uani 1.000000 .
H31a H 0.2962(17) 0.906(3) 0.0834(16) 0.081(3) Uiso 1.000000 GR
H31b H 0.3189(9) 0.900(3) 0.0006(16) 0.081(3) Uiso 1.000000 GR
H31c H 0.2759(10) 0.8280(5) 0.041(3) 0.081(3) Uiso 1.000000 GR
C32 C 0.4402(6) 0.8143(5) -0.0688(4) 0.0536(19) Uani 1.000000 .
H32a H 0.446(4) 0.8690(7) -0.0764(10) 0.080(3) Uiso 1.000000 GR
H32b H 0.481(3) 0.787(3) -0.1016(5) 0.080(3) Uiso 1.000000 GR
H32c H 0.3720(15) 0.799(3) -0.0778(11) 0.080(3) Uiso 1.000000 GR
C33 C 0.4742(5) 0.7945(4) 0.0106(4) 0.0421(17) Uani 1.000000 .
C34 C 0.4678(6) 0.7073(4) 0.0250(6) 0.058(2) Uani 1.000000 .
H34a H 0.497(4) 0.6796(4) -0.0137(19) 0.087(3) Uiso 1.000000 GR
H34b H 0.503(4) 0.6953(7) 0.0706(18) 0.087(3) Uiso 1.000000 GR
H34c H 0.3992(7) 0.6925(8) 0.027(4) 0.087(3) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.376(5) .
Gd1 O2 2.358(5) .
Gd1 O3 2.364(4) .
Gd1 O4 2.362(4) .
Gd1 O5 2.356(4) .
Gd1 O6 2.387(4) .
Gd1 O7 2.320(5) .
Gd1 N1 2.579(5) .
F1 C1 1.268(11) .
F2 C1 1.247(12) .
F3 C1 1.379(13) .
F4 C5 1.275(13) .
F5 C5 1.290(16) .
F6 C5 1.195(15) .
F7 C15 1.314(11) .
F8 C15 1.327(11) .
F9 C15 1.281(10) .
F10 C11 1.327(9) .
F11 C11 1.287(10) .
F12 C11 1.329(9) .
F13 C6 1.276(9) .
F14 C6 1.335(9) .
F15 C6 1.335(9) .
F16 C10 1.307(9) .
F17 C10 1.263(9) .
F18 C10 1.274(10) .
O1 C4 1.236(10) .
O2 C2 1.193(11) .
O3 C12 1.250(8) .
O4 C14 1.267(9) .
O5 C7 1.248(8) .
O6 C9 1.253(8) .
O7 N2 1.315(7) .
O8 N3 1.271(7) .
O9 C21 1.441(7) .
O9 C22 1.366(7) .
N1 C16 1.354(9) .
N1 C20 1.336(8) .
N2 C28 1.315(8) .
N2 C33 1.495(9) .
N3 C28 1.372(8) .
N3 C30 1.516(8) .
C1 C2 1.554(12) .
C2 C3 1.422(12) .
C3 C4 1.382(13) .
C4 C5 1.578(14) .
C6 C7 1.538(9) .
C7 C8 1.391(9) .
C8 C9 1.393(10) .
C9 C10 1.540(9) .
C11 C12 1.534(10) .
C12 C13 1.383(11) .
C13 C14 1.395(11) .
C14 C15 1.592(12) .
C16 C17 1.368(10) .
C17 C18 1.391(10) .
C18 C19 1.377(9) .
C19 C20 1.399(9) .
C19 C21 1.487(9) 3_775
C22 C23 1.386(8) .
C22 C27 1.396(9) .
C23 C24 1.390(9) .
C24 C25 1.390(9) .
C25 C26 1.407(9) .
C25 C28 1.459(9) .
C26 C27 1.382(9) .
C29 C30 1.533(10) .
C30 C31 1.518(10) .
C30 C33 1.537(11) .
C32 C33 1.541(11) .
C33 C34 1.533(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
O2 Gd1 O1 70.74(16) . .
O3 Gd1 O1 114.95(16) . .
O3 Gd1 O2 71.68(17) . .
O4 Gd1 O1 74.32(18) . .
O4 Gd1 O2 110.21(17) . .
O4 Gd1 O3 71.64(16) . .
O5 Gd1 O1 75.53(16) . .
O5 Gd1 O2 76.68(16) . .
O5 Gd1 O3 139.88(15) . .
O5 Gd1 O4 144.36(16) . .
O6 Gd1 O1 137.07(16) . .
O6 Gd1 O2 74.72(16) . .
O6 Gd1 O3 75.99(15) . .
O6 Gd1 O4 143.18(16) . .
O6 Gd1 O5 72.33(15) . .
O7 Gd1 O1 141.59(16) . .
O7 Gd1 O2 147.67(16) . .
O7 Gd1 O3 88.35(16) . .
O7 Gd1 O4 85.95(16) . .
O7 Gd1 O5 106.80(15) . .
O7 Gd1 O6 75.93(16) . .
N1 Gd1 O1 71.27(17) . .
N1 Gd1 O2 138.29(17) . .
N1 Gd1 O3 142.08(16) . .
N1 Gd1 O4 74.87(16) . .
N1 Gd1 O5 77.80(16) . .
N1 Gd1 O6 126.73(17) . .
N1 Gd1 O7 71.91(17) . .
C4 O1 Gd1 131.2(5) . .
C2 O2 Gd1 135.9(5) . .
C12 O3 Gd1 136.0(5) . .
C14 O4 Gd1 131.8(5) . .
C7 O5 Gd1 133.4(4) . .
C9 O6 Gd1 130.9(4) . .
N2 O7 Gd1 139.2(4) . .
C22 O9 C21 116.5(5) . .
C16 N1 Gd1 121.8(4) . .
C20 N1 Gd1 121.4(4) . .
C20 N1 C16 116.7(6) . .
C28 N2 O7 126.4(5) . .
C33 N2 O7 120.2(5) . .
C33 N2 C28 112.7(5) . .
C28 N3 O8 125.8(5) . .
C30 N3 O8 123.3(5) . .
C30 N3 C28 110.7(5) . .
F2 C1 F1 109.3(11) . .
F3 C1 F1 103.0(9) . .
F3 C1 F2 103.8(10) . .
C2 C1 F1 115.8(8) . .
C2 C1 F2 110.6(9) . .
C2 C1 F3 113.5(9) . .
C1 C2 O2 116.2(8) . .
C3 C2 O2 126.7(8) . .
C3 C2 C1 116.9(9) . .
C4 C3 C2 119.1(9) . .
C3 C4 O1 129.2(8) . .
C5 C4 O1 112.6(8) . .
C5 C4 C3 118.1(9) . .
F5 C5 F4 109.3(12) . .
F6 C5 F4 105.0(13) . .
F6 C5 F5 110.5(14) . .
C4 C5 F4 111.7(10) . .
C4 C5 F5 106.1(11) . .
C4 C5 F6 114.3(10) . .
F14 C6 F13 109.8(7) . .
F15 C6 F13 108.3(7) . .
F15 C6 F14 102.7(7) . .
C7 C6 F13 112.0(6) . .
C7 C6 F14 111.2(6) . .
C7 C6 F15 112.4(6) . .
C6 C7 O5 115.2(6) . .
C8 C7 O5 128.1(6) . .
C8 C7 C6 116.7(6) . .
C9 C8 C7 120.5(6) . .
C8 C9 O6 129.0(6) . .
C10 C9 O6 113.4(6) . .
C10 C9 C8 117.5(6) . .
F17 C10 F16 105.5(8) . .
F18 C10 F16 106.0(7) . .
F18 C10 F17 106.9(9) . .
C9 C10 F16 114.3(6) . .
C9 C10 F17 111.2(6) . .
C9 C10 F18 112.5(6) . .
F11 C11 F10 105.7(6) . .
F12 C11 F10 108.6(7) . .
F12 C11 F11 105.9(7) . .
C12 C11 F10 111.0(6) . .
C12 C11 F11 116.9(7) . .
C12 C11 F12 108.4(6) . .
C11 C12 O3 113.1(6) . .
C13 C12 O3 126.1(7) . .
C13 C12 C11 120.7(7) . .
C14 C13 C12 120.4(7) . .
C13 C14 O4 129.6(7) . .
C15 C14 O4 112.2(7) . .
C15 C14 C13 118.2(7) . .
F8 C15 F7 107.8(8) . .
F9 C15 F7 109.8(9) . .
F9 C15 F8 111.6(8) . .
C14 C15 F7 107.5(8) . .
C14 C15 F8 107.0(8) . .
C14 C15 F9 112.9(7) . .
C17 C16 N1 123.4(6) . .
C18 C17 C16 118.7(6) . .
C19 C18 C17 119.8(6) . .
C20 C19 C18 117.2(6) . .
C21 C19 C18 121.9(6) 3_775 .
C21 C19 C20 120.8(6) 3_775 .
C19 C20 N1 124.2(6) . .
C19 C21 O9 108.3(5) 3_775 .
C23 C22 O9 124.7(5) . .
C27 C22 O9 115.3(5) . .
C27 C22 C23 120.0(6) . .
C24 C23 C22 119.7(6) . .
C25 C24 C23 120.9(6) . .
C26 C25 C24 119.2(6) . .
C28 C25 C24 119.4(6) . .
C28 C25 C26 121.4(6) . .
C27 C26 C25 119.9(6) . .
C26 C27 C22 120.4(6) . .
N3 C28 N2 108.0(5) . .
C25 C28 N2 127.2(6) . .
C25 C28 N3 124.7(6) . .
C29 C30 N3 105.0(6) . .
C31 C30 N3 109.9(6) . .
C31 C30 C29 111.3(6) . .
C33 C30 N3 99.3(5) . .
C33 C30 C29 114.1(6) . .
C33 C30 C31 115.9(7) . .
C30 C33 N2 100.8(5) . .
C32 C33 N2 106.0(6) . .
C32 C33 C30 113.1(6) . .
C34 C33 N2 110.2(6) . .
C34 C33 C30 114.5(7) . .
C34 C33 C32 111.4(7) . .

####################################################################### 
# 
# 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_Ho
_database_code_depnum_ccdc_archive 'CCDC 1538540'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2017-07-11 downloaded from the CCDC.
;
_audit_creation_date             2017-07-04
_audit_creation_method           
;
  Olex2 1.2
  (compiled Nov  5 2012 18:25:38, GUI svn.r4372)
;
_chemical_formula_moiety         'C68 H50 F36 Ho2 N6 O18'
_chemical_formula_sum            'C68 H50 F36 Ho2 N6 O18'
_chemical_formula_weight         2252.99
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00330 0.00160 'Custom 4-Gaussian' custom
F 0.01710 0.01030 'Custom 4-Gaussian' custom
H 0.00000 0.00000 'Custom 4-Gaussian' custom
O 0.01060 0.00600 'Custom 4-Gaussian' custom
N 0.00610 0.00330 'Custom 4-Gaussian' custom
Ho -0.21750 4.67830 'Custom 4-Gaussian' custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_cell_length_a                   13.372(3)
_cell_length_b                   17.214(3)
_cell_length_c                   22.022(7)
_cell_angle_alpha                90
_cell_angle_beta                 124.08(2)
_cell_angle_gamma                90
_cell_volume                     4199(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10812
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.9464
_cell_measurement_theta_min      1.6266
_exptl_absorpt_coefficient_mu    2.018
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6944
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.7820
_exptl_crystal_description       block
_exptl_crystal_F_000             2204.9587
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32959
_diffrn_reflns_theta_full        27.9729
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.63
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 99.1000
_diffrn_measured_fraction_theta_max 27.9464
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -120.0000 - 60.0000
	     Image width: 1.0000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 49.9620
	          2theta: -29.9203
scan:
	Number of images: 140
	           Slice: -120.0000 - 20.0000
	     Image width: 1.0000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 49.9620
	          2theta: -29.9203
scan:
	Number of images: 70
	           Slice: -120.0000 - -50.0000
	     Image width: 1.0000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 49.9620
	          2theta: -29.9203
;
_diffrn_measurement_device       
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             10354
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0745
_diffrn_orient_matrix_UB_12      -0.0041
_diffrn_orient_matrix_UB_13      -0.0065
_diffrn_orient_matrix_UB_21      -0.0056
_diffrn_orient_matrix_UB_22      -0.0121
_diffrn_orient_matrix_UB_23      -0.0565
_diffrn_orient_matrix_UB_31      0.0050
_diffrn_orient_matrix_UB_32      0.0533
_diffrn_orient_matrix_UB_33      -0.0119
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710747
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -17
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                8328
_reflns_number_total             10025
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
????
;
_refine_diff_density_max         1.9934
_refine_diff_density_min         -1.7964
_refine_diff_density_rms         0.2048
_refine_ls_d_res_high            0.7576
_refine_ls_d_res_low             12.5191
_refine_ls_goodness_of_fit_ref   1.0231
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     589
_refine_ls_number_reflns         10025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.0231
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1791
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H23 of C23, H24 of C24, H26 of C26, H27 of C27, H3 of C3, H8 of C8, H13 of
  C13, H16 of C16, H17 of C17, H18 of C18, H20 of C20, {H21a,H21b} of C21
 At 1.5 times of:
  {H29a,H29b,H29c} of C29, {H30a,H30b,H30c} of C30, {H33a,H33b,H33c} of C33,
  {H34a,H34b,H34c} of C34
2.a Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C16(H16), C17(H17), C18(H18), C20(H20), C23(H23),
 C24(H24), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c), C30(H30a,H30b,H30c), C33(H33a,H33b,H33c), C34(H34a,H34b,
 H34c)
;
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_refinement_flags_posn
Ho1 Ho 0.25615(2) 0.207640(14) -0.033129(14) 0.02928(11) Uani 1.000000 .
F1 F 0.3331(6) 0.0450(4) 0.1830(3) 0.0897(19) Uani 1.000000 .
F2 F 0.4611(5) 0.0216(4) 0.1558(4) 0.106(2) Uani 1.000000 .
F3 F 0.3276(5) -0.0631(3) 0.1302(3) 0.0821(17) Uani 1.000000 .
F4 F -0.0392(5) -0.0595(3) -0.1044(3) 0.0771(16) Uani 1.000000 .
F5 F -0.1234(4) 0.0524(3) -0.1439(3) 0.0709(15) Uani 1.000000 .
F6 F -0.0324(7) -0.0007(4) -0.1849(3) 0.097(2) Uani 1.000000 .
F7 F -0.0941(7) 0.2418(4) -0.2773(5) 0.179(5) Uani 1.000000 .
F8 F -0.1006(5) 0.3553(5) -0.2532(3) 0.120(3) Uani 1.000000 .
F9 F -0.0433(5) 0.3258(5) -0.3200(3) 0.103(2) Uani 1.000000 .
F10 F 0.3645(5) 0.4248(3) -0.1807(3) 0.0690(14) Uani 1.000000 .
F11 F 0.4955(4) 0.3824(4) -0.0768(3) 0.0733(16) Uani 1.000000 .
F12 F 0.4341(6) 0.3119(3) -0.1711(4) 0.086(2) Uani 1.000000 .
F13 F 0.6810(6) 0.1815(8) 0.0727(6) 0.188(6) Uani 1.000000 .
F14 F 0.6831(6) 0.1341(8) -0.0066(5) 0.166(5) Uani 1.000000 .
F15 F 0.6571(8) 0.0655(7) 0.0589(8) 0.194(6) Uani 1.000000 .
F16 F 0.3207(8) 0.1024(8) -0.2448(5) 0.179(5) Uani 1.000000 .
F17 F 0.2413(7) 0.0115(4) -0.2287(4) 0.114(2) Uani 1.000000 .
F18 F 0.1476(5) 0.1141(4) -0.2716(3) 0.098(2) Uani 1.000000 .
O1 O 0.3396(4) 0.2947(2) -0.0729(2) 0.0300(9) Uani 1.000000 .
O2 O 0.0948(4) 0.2665(2) -0.1398(2) 0.0335(9) Uani 1.000000 .
O3 O 0.0990(4) 0.1184(2) -0.0802(2) 0.0403(10) Uani 1.000000 .
O4 O 0.3005(4) 0.1226(2) 0.0602(2) 0.0391(10) Uani 1.000000 .
O5 O 0.2424(4) 0.1418(3) -0.1299(2) 0.0415(10) Uani 1.000000 .
O6 O 0.4449(4) 0.1545(3) 0.0081(2) 0.0399(10) Uani 1.000000 .
O7 O 0.6510(3) 0.4378(2) 0.0930(2) 0.0314(9) Uani 1.000000 .
O8 O 0.8397(4) 0.7206(2) -0.0068(2) 0.0336(9) Uani 1.000000 .
O9 O 1.1197(4) 0.5214(3) 0.0921(3) 0.0498(12) Uani 1.000000 .
N1 N 0.4159(5) 0.2758(3) 0.0851(3) 0.0310(10) Uani 1.000000 .
N2 N 0.9395(5) 0.6803(3) 0.0203(3) 0.0334(11) Uani 1.000000 .
N3 N 1.0732(5) 0.5877(3) 0.0686(3) 0.0367(11) Uani 1.000000 .
C1 C 0.3488(8) 0.0103(5) 0.1346(5) 0.062(2) Uani 1.000000 .
C2 C 0.2642(7) 0.0537(4) 0.0585(4) 0.0451(16) Uani 1.000000 .
C3 C 0.1636(7) 0.0151(4) 0.0024(4) 0.0494(17) Uani 1.000000 .
H3 H 0.1485(7) -0.0359(4) 0.0090(4) 0.059(2) Uiso 1.000000 R
C4 C 0.0852(7) 0.0526(4) -0.0638(4) 0.0474(16) Uani 1.000000 .
C5 C -0.0271(6) 0.0105(4) -0.1254(4) 0.0462(17) Uani 1.000000 .
C6 C -0.0388(6) 0.3059(4) -0.2617(4) 0.0443(16) Uani 1.000000 .
C7 C 0.0899(6) 0.2981(3) -0.1930(3) 0.0339(13) Uani 1.000000 .
C8 C 0.1838(6) 0.3275(4) -0.1959(3) 0.0391(14) Uani 1.000000 .
H8 H 0.1677(6) 0.3493(4) -0.2392(3) 0.0469(17) Uiso 1.000000 R
C9 C 0.3026(5) 0.3244(3) -0.1340(3) 0.0325(12) Uani 1.000000 .
C10 C 0.4003(6) 0.3595(4) -0.1408(4) 0.0420(15) Uani 1.000000 .
C11 C 0.2530(9) 0.0908(7) -0.2241(5) 0.071(3) Uani 1.000000 .
C12 C 0.3117(8) 0.1231(5) -0.1448(5) 0.058(2) Uani 1.000000 .
C13 C 0.4388(7) 0.1220(5) -0.0976(5) 0.062(2) Uani 1.000000 .
H13 H 0.4856(7) 0.1107(5) -0.1157(5) 0.075(3) Uiso 1.000000 R
C14 C 0.4919(7) 0.1377(5) -0.0250(5) 0.059(2) Uani 1.000000 .
C15 C 0.6342(10) 0.1320(9) 0.0284(6) 0.085(3) Uani 1.000000 .
C16 C 0.4102(6) 0.2754(4) 0.1446(4) 0.0376(13) Uani 1.000000 .
H16 H 0.3466(6) 0.2493(4) 0.1415(4) 0.0451(16) Uiso 1.000000 R
C17 C 0.4939(7) 0.3116(4) 0.2090(4) 0.0447(15) Uani 1.000000 .
H17 H 0.4869(7) 0.3108(4) 0.2487(4) 0.0537(19) Uiso 1.000000 R
C18 C 0.5902(6) 0.3499(4) 0.2137(4) 0.0402(14) Uani 1.000000 .
H18 H 0.6486(6) 0.3747(4) 0.2570(4) 0.0483(17) Uiso 1.000000 R
C19 C 0.5983(5) 0.3509(3) 0.1544(3) 0.0321(12) Uani 1.000000 .
C20 C 0.5084(5) 0.3126(3) 0.0911(3) 0.0301(12) Uani 1.000000 .
H20 H 0.5135(5) 0.3128(3) 0.0507(3) 0.0362(14) Uiso 1.000000 R
C21 C 0.6993(5) 0.3900(4) 0.1566(3) 0.0358(13) Uani 1.000000 .
H21a H 0.7532(5) 0.3514(4) 0.1577(3) 0.0429(16) Uiso 1.000000 R
H21b H 0.7450(5) 0.4215(4) 0.2005(3) 0.0429(16) Uiso 1.000000 R
C22 C 0.7314(5) 0.4772(3) 0.0849(3) 0.0308(12) Uani 1.000000 .
C23 C 0.8560(5) 0.4734(3) 0.1345(3) 0.0328(12) Uani 1.000000 .
H23 H 0.8898(5) 0.4424(3) 0.1761(3) 0.0394(15) Uiso 1.000000 R
C24 C 0.9291(5) 0.5168(3) 0.1209(3) 0.0349(13) Uani 1.000000 .
H24 H 1.0125(5) 0.5142(3) 0.1539(3) 0.0419(15) Uiso 1.000000 R
C25 C 0.8813(5) 0.5636(3) 0.0596(3) 0.0320(12) Uani 1.000000 .
C26 C 0.7545(5) 0.5658(3) 0.0095(3) 0.0332(12) Uani 1.000000 .
H26 H 0.7203(5) 0.5967(3) -0.0322(3) 0.0398(15) Uiso 1.000000 R
C27 C 0.6816(5) 0.5226(3) 0.0222(3) 0.0302(12) Uani 1.000000 .
H27 H 0.5983(5) 0.5238(3) -0.0114(3) 0.0362(14) Uiso 1.000000 R
C28 C 0.9603(5) 0.6099(3) 0.0487(3) 0.0312(12) Uani 1.000000 .
C29 C 0.9883(7) 0.6856(5) -0.0699(4) 0.0505(17) Uani 1.000000 .
H29a H 0.979(5) 0.6303(6) -0.0762(9) 0.076(3) Uiso 1.000000 GR
H29b H 0.912(3) 0.710(3) -0.1025(5) 0.076(3) Uiso 1.000000 GR
H29c H 1.045(3) 0.703(3) -0.0809(11) 0.076(3) Uiso 1.000000 GR
C30 C 1.0564(8) 0.7937(4) 0.0229(6) 0.058(2) Uani 1.000000 .
H30a H 0.987(3) 0.8210(4) -0.016(2) 0.086(3) Uiso 1.000000 GR
H30b H 1.069(6) 0.8066(7) 0.0691(17) 0.086(3) Uiso 1.000000 GR
H30c H 1.126(4) 0.8083(7) 0.024(4) 0.086(3) Uiso 1.000000 GR
C31 C 1.0359(6) 0.7067(3) 0.0099(4) 0.0386(14) Uani 1.000000 .
C32 C 1.1415(6) 0.6556(4) 0.0661(4) 0.0408(14) Uani 1.000000 .
C33 C 1.2124(8) 0.6896(5) 0.1432(5) 0.060(2) Uani 1.000000 .
H33a H 1.1573(8) 0.711(3) 0.1536(14) 0.090(3) Uiso 1.000000 GR
H33b H 1.259(4) 0.6494(9) 0.1780(6) 0.090(3) Uiso 1.000000 GR
H33c H 1.265(4) 0.730(3) 0.1465(11) 0.090(3) Uiso 1.000000 GR
C34 C 1.2248(7) 0.6288(5) 0.0441(5) 0.0523(19) Uani 1.000000 .
H34a H 1.283(3) 0.593(3) 0.0801(17) 0.078(3) Uiso 1.000000 GR
H34b H 1.1784(9) 0.603(3) -0.0027(15) 0.078(3) Uiso 1.000000 GR
H34c H 1.266(4) 0.6728(6) 0.041(3) 0.078(3) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O1 2.313(4) .
Ho1 O2 2.349(4) .
Ho1 O3 2.326(4) .
Ho1 O4 2.313(4) .
Ho1 O5 2.328(5) .
Ho1 O6 2.338(4) .
Ho1 O8 2.282(4) 3_665
Ho1 N1 2.547(5) .
F1 C1 1.336(11) .
F2 C1 1.315(10) .
F3 C1 1.286(10) .
F4 C5 1.333(8) .
F5 C5 1.324(9) .
F6 C5 1.287(9) .
F7 C6 1.264(9) .
F8 C6 1.272(10) .
F9 C6 1.297(9) .
F10 C10 1.339(8) .
F11 C10 1.323(8) .
F12 C10 1.289(9) .
F13 C15 1.176(15) .
F14 C15 1.261(13) .
F15 C15 1.276(16) .
F16 C11 1.236(12) .
F17 C11 1.370(13) .
F18 C11 1.261(11) .
O1 C9 1.253(7) .
O2 C7 1.261(8) .
O3 C4 1.233(8) .
O4 C2 1.275(8) .
O5 C12 1.188(10) .
O6 C14 1.233(10) .
O7 C21 1.429(7) .
O7 C22 1.365(7) .
O8 N2 1.314(7) .
O9 N3 1.263(7) .
N1 C16 1.353(8) .
N1 C20 1.329(8) .
N2 C28 1.320(7) .
N2 C31 1.501(8) .
N3 C28 1.369(8) .
N3 C32 1.504(8) .
C1 C2 1.588(12) .
C2 C3 1.384(10) .
C3 H3 0.9300 .
C3 C4 1.388(10) .
C4 C5 1.529(10) .
C6 C7 1.533(9) .
C7 C8 1.387(9) .
C8 H8 0.9300 .
C8 C9 1.400(8) .
C9 C10 1.521(9) .
C11 C12 1.561(11) .
C12 C13 1.411(11) .
C13 H13 0.9300 .
C13 C14 1.365(12) .
C14 C15 1.582(13) .
C16 H16 0.9300 .
C16 C17 1.370(9) .
C17 H17 0.9300 .
C17 C18 1.398(10) .
C18 H18 0.9300 .
C18 C19 1.369(9) .
C19 C20 1.394(8) .
C19 C21 1.486(9) .
C20 H20 0.9300 .
C21 H21a 0.9700 .
C21 H21b 0.9700 .
C22 C23 1.391(8) .
C22 C27 1.390(8) .
C23 H23 0.9300 .
C23 C24 1.390(9) .
C24 H24 0.9300 .
C24 C25 1.383(8) .
C25 C26 1.413(8) .
C25 C28 1.447(8) .
C26 H26 0.9300 .
C26 C27 1.374(9) .
C27 H27 0.9300 .
C29 H29a 0.9600 .
C29 H29b 0.9600 .
C29 H29c 0.9600 .
C29 C31 1.540(10) .
C30 H30a 0.9600 .
C30 H30b 0.9600 .
C30 H30c 0.9600 .
C30 C31 1.521(8) .
C31 C32 1.530(10) .
C32 C33 1.523(10) .
C32 C34 1.514(10) .
C33 H33a 0.9600 .
C33 H33b 0.9600 .
C33 H33c 0.9600 .
C34 H34a 0.9600 .
C34 H34b 0.9600 .
C34 H34c 0.9600 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Ho1 O1 73.15(14) . .
O3 Ho1 O1 140.03(15) . .
O3 Ho1 O2 75.23(15) . .
O4 Ho1 O1 143.90(15) . .
O4 Ho1 O2 142.71(15) . .
O4 Ho1 O3 72.28(15) . .
O5 Ho1 O1 77.10(16) . .
O5 Ho1 O2 74.80(16) . .
O5 Ho1 O3 71.48(17) . .
O5 Ho1 O4 110.76(17) . .
O6 Ho1 O1 75.86(16) . .
O6 Ho1 O2 138.09(16) . .
O6 Ho1 O3 115.07(16) . .
O6 Ho1 O4 73.96(17) . .
O6 Ho1 O5 71.29(15) . .
O8 Ho1 O1 106.82(15) 3_665 .
O8 Ho1 O2 75.67(15) 3_665 .
O8 Ho1 O3 88.12(16) 3_665 .
O8 Ho1 O4 85.39(16) 3_665 .
O8 Ho1 O5 147.49(15) 3_665 .
O8 Ho1 O6 141.22(15) 3_665 .
N1 Ho1 O1 77.43(15) . .
N1 Ho1 O2 126.72(16) . .
N1 Ho1 O3 142.23(16) . .
N1 Ho1 O4 74.48(16) . .
N1 Ho1 O5 138.68(17) . .
N1 Ho1 O6 71.27(16) . .
N1 Ho1 O8 71.73(16) . 3_665
C9 O1 Ho1 133.4(4) . .
C7 O2 Ho1 131.0(4) . .
C4 O3 Ho1 136.2(5) . .
C2 O4 Ho1 131.2(4) . .
C12 O5 Ho1 135.4(5) . .
C14 O6 Ho1 131.2(5) . .
C22 O7 C21 117.3(4) . .
N2 O8 Ho1 139.3(4) . 3_665
C16 N1 Ho1 121.2(4) . .
C20 N1 Ho1 121.4(4) . .
C20 N1 C16 117.4(5) . .
C28 N2 O8 126.2(5) . .
C31 N2 O8 120.8(5) . .
C31 N2 C28 112.3(5) . .
C28 N3 O9 125.8(5) . .
C32 N3 O9 123.1(5) . .
C32 N3 C28 110.8(5) . .
F2 C1 F1 108.1(8) . .
F3 C1 F1 111.9(8) . .
F3 C1 F2 109.3(8) . .
C2 C1 F1 107.1(7) . .
C2 C1 F2 107.5(7) . .
C2 C1 F3 112.7(7) . .
C1 C2 O4 111.9(6) . .
C3 C2 O4 129.5(7) . .
C3 C2 C1 118.6(6) . .
H3 C3 C2 120.0(4) . .
C4 C3 C2 119.9(7) . .
C4 C3 H3 120.0(4) . .
C3 C4 O3 125.8(7) . .
C5 C4 O3 114.2(6) . .
C5 C4 C3 120.0(6) . .
F5 C5 F4 108.3(6) . .
F6 C5 F4 105.6(6) . .
F6 C5 F5 106.2(7) . .
C4 C5 F4 111.7(6) . .
C4 C5 F5 108.5(6) . .
C4 C5 F6 116.1(7) . .
F8 C6 F7 107.1(9) . .
F9 C6 F7 105.5(8) . .
F9 C6 F8 107.2(7) . .
C7 C6 F7 110.7(6) . .
C7 C6 F8 112.1(6) . .
C7 C6 F9 113.8(6) . .
C6 C7 O2 113.6(6) . .
C8 C7 O2 128.6(6) . .
C8 C7 C6 117.9(6) . .
H8 C8 C7 119.9(4) . .
C9 C8 C7 120.2(6) . .
C9 C8 H8 119.9(4) . .
C8 C9 O1 127.7(6) . .
C10 C9 O1 115.1(5) . .
C10 C9 C8 117.2(6) . .
F11 C10 F10 103.0(6) . .
F12 C10 F10 107.1(6) . .
F12 C10 F11 109.5(6) . .
C9 C10 F10 112.8(6) . .
C9 C10 F11 112.4(5) . .
C9 C10 F12 111.7(6) . .
F17 C11 F16 102.2(10) . .
F18 C11 F16 110.6(11) . .
F18 C11 F17 103.1(9) . .
C12 C11 F16 110.0(9) . .
C12 C11 F17 113.7(9) . .
C12 C11 F18 116.2(8) . .
C11 C12 O5 115.2(7) . .
C13 C12 O5 127.1(8) . .
C13 C12 C11 117.5(8) . .
H13 C13 C12 120.6(5) . .
C14 C13 C12 118.8(8) . .
C14 C13 H13 120.6(5) . .
C13 C14 O6 129.5(8) . .
C15 C14 O6 112.0(7) . .
C15 C14 C13 118.5(8) . .
F14 C15 F13 105.6(13) . .
F15 C15 F13 110.7(13) . .
F15 C15 F14 107.1(12) . .
C14 C15 F13 115.5(10) . .
C14 C15 F14 111.4(9) . .
C14 C15 F15 106.3(11) . .
H16 C16 N1 118.5(4) . .
C17 C16 N1 122.9(6) . .
C17 C16 H16 118.5(4) . .
H17 C17 C16 120.8(4) . .
C18 C17 C16 118.4(6) . .
C18 C17 H17 120.8(4) . .
H18 C18 C17 120.1(4) . .
C19 C18 C17 119.8(6) . .
C19 C18 H18 120.1(4) . .
C20 C19 C18 117.6(6) . .
C21 C19 C18 122.0(6) . .
C21 C19 C20 120.3(6) . .
C19 C20 N1 123.8(6) . .
H20 C20 N1 118.1(3) . .
H20 C20 C19 118.1(4) . .
C19 C21 O7 109.0(5) . .
H21a C21 O7 109.9(3) . .
H21a C21 C19 109.9(3) . .
H21b C21 O7 109.9(3) . .
H21b C21 C19 109.9(3) . .
H21b C21 H21a 108.3 . .
C23 C22 O7 123.9(5) . .
C27 C22 O7 115.9(5) . .
C27 C22 C23 120.2(5) . .
H23 C23 C22 120.5(3) . .
C24 C23 C22 118.9(5) . .
C24 C23 H23 120.5(3) . .
H24 C24 C23 119.1(3) . .
C25 C24 C23 121.8(5) . .
C25 C24 H24 119.1(3) . .
C26 C25 C24 118.3(6) . .
C28 C25 C24 120.1(5) . .
C28 C25 C26 121.6(5) . .
H26 C26 C25 119.9(4) . .
C27 C26 C25 120.3(5) . .
C27 C26 H26 119.9(3) . .
C26 C27 C22 120.5(5) . .
H27 C27 C22 119.7(3) . .
H27 C27 C26 119.7(3) . .
N3 C28 N2 108.1(5) . .
C25 C28 N2 127.2(5) . .
C25 C28 N3 124.7(5) . .
H29b C29 H29a 109.5 . .
H29c C29 H29a 109.5 . .
H29c C29 H29b 109.5 . .
C31 C29 H29a 109.5 . .
C31 C29 H29b 109.5 . .
C31 C29 H29c 109.5 . .
H30b C30 H30a 109.5 . .
H30c C30 H30a 109.5 . .
H30c C30 H30b 109.5 . .
C31 C30 H30a 109.5 . .
C31 C30 H30b 109.5 . .
C31 C30 H30c 109.5 . .
C29 C31 N2 105.2(5) . .
C30 C31 N2 110.4(6) . .
C30 C31 C29 111.3(7) . .
C32 C31 N2 100.7(5) . .
C32 C31 C29 113.0(6) . .
C32 C31 C30 115.2(6) . .
C31 C32 N3 99.9(5) . .
C33 C32 N3 105.6(6) . .
C33 C32 C31 113.4(6) . .
C34 C32 N3 110.3(5) . .
C34 C32 C31 115.3(6) . .
C34 C32 C33 111.4(6) . .
H33a C33 C32 109.5 . .
H33b C33 C32 109.5 . .
H33b C33 H33a 109.5 . .
H33c C33 C32 109.5 . .
H33c C33 H33a 109.5 . .
H33c C33 H33b 109.5 . .
H34a C34 C32 109.5 . .
H34b C34 C32 109.5 . .
H34b C34 H34a 109.5 . .
H34c C34 C32 109.5 . .
H34c C34 H34a 109.5 . .
H34c C34 H34b 109.5 . .

