# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 
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data_3
_database_code_depnum_ccdc_archive 'CCDC 1491592'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-03-10 downloaded from the CCDC.
;
_audit_creation_date             2017-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C116 H96 Dy4 N12 O16, C2 H3 N, 0.25(C2 Cl4)'
_chemical_formula_sum            'C118.50 H99 Cl Dy4 N13 O16'
_chemical_formula_weight         2646.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.579(8)
_cell_length_b                   14.553(3)
_cell_length_c                   28.172(8)
_cell_angle_alpha                90
_cell_angle_beta                 118.244(5)
_cell_angle_gamma                90
_cell_volume                     11044(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11482
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.769
_exptl_absorpt_coefficient_mu    2.770
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5240
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            59037
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         3.025
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8230
_reflns_number_total             9721
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.030
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         9721
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+97.7280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C60-N7
 1.12 with sigma of 0.01
 Cl1-Cl2
 2.8 with sigma of 0.01
 C59-Cl1 = C59-Cl2
 1.78 with sigma of 0.01
 C61-N7
 2.66 with sigma of 0.01
 C60-C61
 1.54 with sigma of 0.01
 H61A-H22
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C61, C60
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C59: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C61) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(N7) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: N7(0.5) C60(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) Cl1(0.25)
 Cl2(0.25) C59(0.25)
6.a Ternary CH refined with riding coordinates:
 O8(H8)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C38(H38), C39(H39), C42(H42), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C51(H51), C56(H56)
6.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C58(H58A,H58B,
 H58C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 1.00730(2) 0.36887(2) 0.00746(2) 0.02172(8) Uani 1 1 d . . . . .
Dy2 Dy 0.90059(2) 0.46721(2) 0.00546(2) 0.02316(8) Uani 1 1 d . . . . .
O1 O 1.09192(14) 0.3956(3) 0.03741(15) 0.0239(9) Uani 1 1 d . . . . .
O2 O 0.94802(15) 0.3301(3) 0.03802(16) 0.0282(9) Uani 1 1 d . . . . .
O3 O 0.92361(14) 0.4063(3) -0.05719(15) 0.0271(9) Uani 1 1 d . . . . .
O4 O 1.00895(15) 0.3083(3) -0.06781(16) 0.0313(10) Uani 1 1 d . . . . .
O5 O 1.03076(15) 0.2174(3) 0.02638(17) 0.0315(10) Uani 1 1 d . . . . .
O6 O 0.93075(16) 0.4991(3) 0.09623(16) 0.0331(10) Uani 1 1 d . . . . .
O7 O 0.84056(15) 0.5532(3) 0.01032(16) 0.0296(10) Uani 1 1 d . . . . .
O8 O 0.98341(14) 0.5028(3) 0.03665(14) 0.0222(9) Uani 1 1 d . . . . .
H8 H 1.0016 0.5097 0.0767 0.027 Uiso 1 1 calc R . . . .
N1 N 1.05918(18) 0.3711(3) 0.10988(18) 0.0247(11) Uani 1 1 d . . . . .
N2 N 1.2291(2) 0.3293(4) 0.2529(2) 0.0344(13) Uani 1 1 d . . . . .
N3 N 0.8600(2) 0.3464(4) 0.0355(2) 0.0326(13) Uani 1 1 d . . . . .
N4 N 0.8772(2) 0.0388(4) 0.1101(2) 0.0472(15) Uani 1 1 d . . . . .
N5 N 0.82738(18) 0.4307(4) -0.08427(19) 0.0290(12) Uani 1 1 d . . . . .
N6 N 0.7808(2) 0.4123(4) -0.2748(2) 0.0351(13) Uani 1 1 d . . . . .
C1 C 1.0434(2) 0.3693(4) 0.1462(2) 0.0298(14) Uani 1 1 d . . . . .
H1 H 1.0089 0.3748 0.1344 0.036 Uiso 1 1 calc R . . . .
C2 C 1.0757(2) 0.3596(4) 0.2016(2) 0.0308(14) Uani 1 1 d . . . . .
H2 H 1.0629 0.3601 0.2265 0.037 Uiso 1 1 calc R . . . .
C3 C 1.1253(2) 0.3496(4) 0.2195(2) 0.0301(14) Uani 1 1 d . . . . .
H3 H 1.1472 0.3417 0.2568 0.036 Uiso 1 1 calc R . . . .
C4 C 1.1440(2) 0.3511(4) 0.1827(2) 0.0288(14) Uani 1 1 d . . . . .
C5 C 1.1952(2) 0.3409(4) 0.1975(2) 0.0315(15) Uani 1 1 d . . . . .
C6 C 1.2083(2) 0.3404(5) 0.1571(3) 0.0386(17) Uani 1 1 d . . . . .
H6 H 1.2421 0.3303 0.1664 0.046 Uiso 1 1 calc R . . . .
C7 C 1.1740(2) 0.3541(4) 0.1028(2) 0.0318(15) Uani 1 1 d . . . . .
H7 H 1.1848 0.3514 0.0763 0.038 Uiso 1 1 calc R . . . .
C8 C 1.1250(2) 0.3712(4) 0.0873(2) 0.0259(13) Uani 1 1 d . . . . .
C9 C 1.1090(2) 0.3635(4) 0.1272(2) 0.0255(13) Uani 1 1 d . . . . .
C10 C 1.2733(3) 0.3517(5) 0.2690(3) 0.0403(17) Uani 1 1 d . . . . .
H10 H 1.2820 0.3763 0.2433 0.048 Uiso 1 1 calc R . . . .
C11 C 1.3127(2) 0.3424(5) 0.3246(3) 0.0375(16) Uani 1 1 d . . . . .
C12 C 1.3616(3) 0.3654(6) 0.3356(3) 0.052(2) Uani 1 1 d . . . . .
H12 H 1.3679 0.3856 0.3073 0.063 Uiso 1 1 calc R . . . .
C13 C 1.4003(3) 0.3582(6) 0.3877(3) 0.058(2) Uani 1 1 d . . . . .
H13 H 1.4331 0.3735 0.3951 0.070 Uiso 1 1 calc R . . . .
C14 C 1.3914(3) 0.3296(5) 0.4278(3) 0.059(3) Uani 1 1 d . . . . .
H14 H 1.4181 0.3250 0.4634 0.071 Uiso 1 1 calc R . . . .
C15 C 1.3442(3) 0.3069(6) 0.4175(3) 0.064(3) Uani 1 1 d . . . . .
H15 H 1.3384 0.2867 0.4461 0.077 Uiso 1 1 calc R . . . .
C16 C 1.3048(3) 0.3134(5) 0.3658(3) 0.0487(19) Uani 1 1 d . . . . .
H16 H 1.2722 0.2975 0.3591 0.058 Uiso 1 1 calc R . . . .
C17 C 0.8180(3) 0.3551(5) 0.0372(3) 0.0418(17) Uani 1 1 d . . . . .
H17 H 0.7999 0.4107 0.0246 0.050 Uiso 1 1 calc R . . . .
C18 C 0.7982(3) 0.2850(5) 0.0569(3) 0.0446(18) Uani 1 1 d . . . . .
H18 H 0.7677 0.2945 0.0575 0.053 Uiso 1 1 calc R . . . .
C19 C 0.8229(3) 0.2054(5) 0.0745(3) 0.0442(18) Uani 1 1 d . . . . .
H19 H 0.8096 0.1576 0.0869 0.053 Uiso 1 1 calc R . . . .
C20 C 0.8692(3) 0.1931(5) 0.0746(3) 0.0383(16) Uani 1 1 d . . . . .
C21 C 0.8980(3) 0.1127(5) 0.0945(3) 0.0404(17) Uani 1 1 d . . . . .
C22 C 0.9437(3) 0.1091(5) 0.0959(3) 0.0435(18) Uani 1 1 d . . . . .
H22 H 0.9635 0.0554 0.1094 0.052 Uiso 1 1 calc DR . . . .
C23 C 0.9616(3) 0.1824(5) 0.0780(3) 0.0391(16) Uani 1 1 d . . . . .
H23 H 0.9937 0.1786 0.0805 0.047 Uiso 1 1 calc R . . . .
C24 C 0.9331(2) 0.2609(4) 0.0564(2) 0.0316(15) Uani 1 1 d . . . . .
C25 C 0.8867(3) 0.2665(5) 0.0557(3) 0.0353(15) Uani 1 1 d . . . . .
C26 C 0.9046(3) -0.0121(5) 0.1495(3) 0.0430(18) Uani 1 1 d . . . . .
H26 H 0.9390 0.0017 0.1698 0.052 Uiso 1 1 calc R . . . .
C27 C 0.8844(3) -0.0921(5) 0.1643(3) 0.0375(16) Uani 1 1 d . . . . .
C28 C 0.8366(3) -0.1219(5) 0.1293(3) 0.0412(17) Uani 1 1 d . . . . .
H28 H 0.8178 -0.0929 0.0953 0.049 Uiso 1 1 calc R . . . .
C29 C 0.8169(3) -0.1941(5) 0.1444(3) 0.0472(18) Uani 1 1 d . . . . .
H29 H 0.7844 -0.2154 0.1207 0.057 Uiso 1 1 calc R . . . .
C30 C 0.8437(3) -0.2350(6) 0.1932(3) 0.0499(19) Uani 1 1 d . . . . .
H30 H 0.8290 -0.2828 0.2039 0.060 Uiso 1 1 calc R . . . .
C31 C 0.8913(3) -0.2085(5) 0.2270(3) 0.054(2) Uani 1 1 d . . . . .
H31 H 0.9101 -0.2398 0.2602 0.065 Uiso 1 1 calc R . . . .
C32 C 0.9120(3) -0.1359(5) 0.2129(3) 0.0506(19) Uani 1 1 d . . . . .
H32 H 0.9449 -0.1165 0.2364 0.061 Uiso 1 1 calc R . . . .
C33 C 0.7801(2) 0.4385(5) -0.0981(3) 0.0390(16) Uani 1 1 d . . . . .
H33 H 0.7713 0.4485 -0.0704 0.047 Uiso 1 1 calc R . . . .
C34 C 0.7420(2) 0.4329(6) -0.1510(3) 0.0435(18) Uani 1 1 d . . . . .
H34 H 0.7083 0.4354 -0.1584 0.052 Uiso 1 1 calc R . . . .
C35 C 0.7533(2) 0.4240(5) -0.1917(3) 0.0386(16) Uani 1 1 d . . . . .
H35 H 0.7277 0.4214 -0.2280 0.046 Uiso 1 1 calc R . . . .
C36 C 0.8036(2) 0.4185(4) -0.1799(2) 0.0328(15) Uani 1 1 d . . . . .
C37 C 0.8186(2) 0.4141(4) -0.2205(2) 0.0311(14) Uani 1 1 d . . . . .
C38 C 0.8688(2) 0.4071(4) -0.2043(3) 0.0333(15) Uani 1 1 d . . . . .
H38 H 0.8793 0.4056 -0.2311 0.040 Uiso 1 1 calc R . . . .
C39 C 0.9049(2) 0.4021(4) -0.1500(2) 0.0282(14) Uani 1 1 d . . . . .
H39 H 0.9388 0.3942 -0.1409 0.034 Uiso 1 1 calc R . . . .
C40 C 0.8916(2) 0.4086(4) -0.1096(2) 0.0265(13) Uani 1 1 d . . . . .
C41 C 0.8398(2) 0.4195(4) -0.1253(2) 0.0281(14) Uani 1 1 d . . . . .
C42 C 0.7862(3) 0.4565(5) -0.3106(2) 0.0342(15) Uani 1 1 d . . . . .
H42 H 0.8146 0.4944 -0.3000 0.041 Uiso 1 1 calc R . . . .
C43 C 0.7497(3) 0.4505(5) -0.3678(3) 0.0372(16) Uani 1 1 d . . . . .
C44 C 0.7514(3) 0.5117(5) -0.4046(3) 0.0483(19) Uani 1 1 d . . . . .
H44 H 0.7771 0.5562 -0.3925 0.058 Uiso 1 1 calc R . . . .
C45 C 0.7160(3) 0.5092(6) -0.4594(3) 0.052(2) Uani 1 1 d . . . . .
H45 H 0.7168 0.5528 -0.4840 0.062 Uiso 1 1 calc R . . . .
C46 C 0.6800(3) 0.4421(6) -0.4763(3) 0.050(2) Uani 1 1 d . . . . .
H46 H 0.6559 0.4395 -0.5132 0.060 Uiso 1 1 calc R . . . .
C47 C 0.6782(3) 0.3788(6) -0.4410(3) 0.0461(19) Uani 1 1 d . . . . .
H47 H 0.6536 0.3321 -0.4536 0.055 Uiso 1 1 calc R . . . .
C48 C 0.7128(2) 0.3839(5) -0.3868(3) 0.0417(17) Uani 1 1 d . . . . .
H48 H 0.7112 0.3411 -0.3622 0.050 Uiso 1 1 calc R . . . .
C49 C 1.0222(3) 0.2304(6) -0.1340(3) 0.055(2) Uani 1 1 d . . . . .
H49A H 0.9994 0.2773 -0.1579 0.083 Uiso 1 1 calc GR . . . .
H49B H 1.0109 0.1694 -0.1500 0.083 Uiso 1 1 calc GR . . . .
H49C H 1.0557 0.2417 -0.1291 0.083 Uiso 1 1 calc GR . . . .
C50 C 1.0231(2) 0.2344(5) -0.0799(3) 0.0344(15) Uani 1 1 d . . . . .
C51 C 1.0399(3) 0.1574(5) -0.0461(3) 0.0385(17) Uani 1 1 d . . . . .
H51 H 1.0507 0.1056 -0.0583 0.046 Uiso 1 1 calc R . . . .
C52 C 1.0417(2) 0.1518(4) 0.0039(3) 0.0348(16) Uani 1 1 d . . . . .
C53 C 1.0576(3) 0.0626(5) 0.0348(4) 0.056(2) Uani 1 1 d . . . . .
H53A H 1.0910 0.0697 0.0652 0.084 Uiso 1 1 calc GR . . . .
H53B H 1.0579 0.0138 0.0109 0.084 Uiso 1 1 calc GR . . . .
H53C H 1.0343 0.0465 0.0482 0.084 Uiso 1 1 calc GR . . . .
C54 C 0.9475(3) 0.5425(8) 0.1841(3) 0.072(3) Uani 1 1 d . . . . .
H54A H 0.9447 0.4822 0.1980 0.108 Uiso 1 1 calc GR . . . .
H54B H 0.9365 0.5904 0.2005 0.108 Uiso 1 1 calc GR . . . .
H54C H 0.9821 0.5536 0.1930 0.108 Uiso 1 1 calc GR . . . .
C55 C 0.9151(3) 0.5445(5) 0.1231(3) 0.0412(17) Uani 1 1 d . . . . .
C56 C 0.8707(3) 0.5944(5) 0.1010(3) 0.0460(19) Uani 1 1 d . . . . .
H56 H 0.8628 0.6274 0.1250 0.055 Uiso 1 1 calc R . . . .
C57 C 0.8376(2) 0.5990(5) 0.0463(3) 0.0358(16) Uani 1 1 d . . . . .
C58 C 0.7941(3) 0.6642(5) 0.0273(3) 0.0443(18) Uani 1 1 d . . . . .
H58A H 0.7667 0.6411 -0.0063 0.066 Uiso 1 1 calc GR . . . .
H58B H 0.8041 0.7250 0.0210 0.066 Uiso 1 1 calc GR . . . .
H58C H 0.7832 0.6687 0.0548 0.066 Uiso 1 1 calc GR . . . .
N7 N 1.1254(5) 0.1205(9) 0.1765(5) 0.054(3) Uani 0.5 1 d D U P . .
C60 C 1.0990(6) 0.0940(12) 0.1919(7) 0.070(5) Uani 0.5 1 d D U P . .
C61 C 1.0578(6) 0.0373(12) 0.1932(7) 0.067(5) Uani 0.5 1 d D U P . .
H61A H 1.0300 0.0777 0.1873 0.100 Uiso 0.5 1 calc DGR . P . .
H61B H 1.0703 0.0072 0.2284 0.100 Uiso 0.5 1 calc GR . P . .
H61C H 1.0464 -0.0094 0.1648 0.100 Uiso 0.5 1 calc GR . P . .
Cl1 Cl 0.95562(19) 0.2992(4) 0.1923(2) 0.0237(12) Uani 0.25 1 d D U P A 1
Cl2 Cl 1.0353(3) 0.2400(6) 0.2913(3) 0.0491(18) Uani 0.25 1 d D U P A 1
C59 C 0.9870(6) 0.1997(8) 0.2282(5) 0.019(5) Uani 0.25 1 d D U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.8428(10) 5_765 ?
Dy1 Dy2 3.5390(9) . ?
Dy1 Dy2 3.8378(8) 5_765 ?
Dy1 O1 2.344(4) . ?
Dy1 O2 2.413(4) . ?
Dy1 O3 2.398(4) . ?
Dy1 O4 2.319(4) . ?
Dy1 O5 2.301(4) . ?
Dy1 O8 2.334(4) 5_765 ?
Dy1 O8 2.361(4) . ?
Dy1 N1 2.552(5) . ?
Dy2 Dy1 3.8378(8) 5_765 ?
Dy2 O1 2.400(4) 5_765 ?
Dy2 O2 2.381(4) . ?
Dy2 O3 2.361(4) . ?
Dy2 O6 2.318(4) . ?
Dy2 O7 2.278(4) . ?
Dy2 O8 2.312(4) . ?
Dy2 N3 2.518(5) . ?
Dy2 N5 2.515(5) . ?
O1 Dy2 2.400(4) 5_765 ?
O1 C8 1.333(7) . ?
O2 C24 1.310(7) . ?
O3 C40 1.332(7) . ?
O4 C50 1.264(7) . ?
O5 C52 1.275(8) . ?
O6 C55 1.257(8) . ?
O7 C57 1.254(8) . ?
O8 Dy1 2.335(4) 5_765 ?
O8 H8 1.0000 . ?
N1 C1 1.322(8) . ?
N1 C9 1.365(7) . ?
N2 C5 1.417(7) . ?
N2 C10 1.250(9) . ?
N3 C17 1.314(9) . ?
N3 C25 1.379(9) . ?
N4 C21 1.423(9) . ?
N4 C26 1.266(9) . ?
N5 C33 1.312(8) . ?
N5 C41 1.387(8) . ?
N6 C37 1.417(8) . ?
N6 C42 1.270(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.402(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.362(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(9) . ?
C4 C5 1.422(9) . ?
C4 C9 1.428(8) . ?
C5 C6 1.374(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(8) . ?
C8 C9 1.429(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.462(9) . ?
C11 C12 1.417(11) . ?
C11 C16 1.359(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.345(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(10) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.425(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.344(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.427(10) . ?
C20 C21 1.412(10) . ?
C20 C25 1.406(9) . ?
C21 C22 1.380(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(9) . ?
C24 C25 1.412(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.469(9) . ?
C27 C28 1.390(10) . ?
C27 C32 1.378(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.361(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(11) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.393(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.352(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.413(9) . ?
C36 C37 1.421(9) . ?
C36 C41 1.406(8) . ?
C37 C38 1.382(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.403(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(9) . ?
C40 C41 1.437(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.466(9) . ?
C43 C44 1.386(10) . ?
C43 C48 1.388(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.404(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.376(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.374(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(9) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.513(10) . ?
C50 C51 1.401(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(10) . ?
C52 C53 1.509(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C55 1.525(9) . ?
C55 C56 1.399(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(9) . ?
C57 C58 1.510(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N7 C60 1.151(8) . ?
C60 C61 1.522(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
Cl1 Cl2 0.954(8) 2_755 ?
Cl1 C59 1.766(9) . ?
Cl2 Cl1 0.954(8) 2_755 ?
Cl2 Cl2 2.309(13) 2_755 ?
Cl2 C59 1.789(9) . ?
Cl2 C59 0.870(12) 2_755 ?
C59 Cl2 0.870(12) 2_755 ?
C59 C59 1.10(2) 2_755 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Dy2 Dy1 Dy1 54.876(14) 5_765 5_765 ?
Dy2 Dy1 Dy1 62.491(10) . 5_765 ?
Dy2 Dy1 Dy2 117.367(19) . 5_765 ?
O1 Dy1 Dy1 85.75(9) . 5_765 ?
O1 Dy1 Dy2 36.50(9) . 5_765 ?
O1 Dy1 Dy2 142.30(10) . . ?
O1 Dy1 O2 142.96(13) . . ?
O1 Dy1 O3 146.65(14) . . ?
O1 Dy1 O8 102.04(13) . . ?
O1 Dy1 N1 66.48(14) . . ?
O2 Dy1 Dy1 101.74(10) . 5_765 ?
O2 Dy1 Dy2 152.66(10) . 5_765 ?
O2 Dy1 Dy2 42.07(10) . . ?
O2 Dy1 N1 76.69(14) . . ?
O3 Dy1 Dy1 70.40(10) . 5_765 ?
O3 Dy1 Dy2 110.74(10) . 5_765 ?
O3 Dy1 Dy2 41.55(9) . . ?
O3 Dy1 O2 67.19(14) . . ?
O3 Dy1 N1 136.46(14) . . ?
O4 Dy1 Dy1 109.21(11) . 5_765 ?
O4 Dy1 Dy2 79.33(11) . 5_765 ?
O4 Dy1 Dy2 123.92(10) . . ?
O4 Dy1 O1 83.91(14) . . ?
O4 Dy1 O2 125.63(15) . . ?
O4 Dy1 O3 82.47(14) . . ?
O4 Dy1 O8 140.92(14) . . ?
O4 Dy1 O8 75.90(14) . 5_765 ?
O4 Dy1 N1 140.17(15) . . ?
O5 Dy1 Dy1 169.76(11) . 5_765 ?
O5 Dy1 Dy2 125.11(11) . . ?
O5 Dy1 Dy2 117.06(11) . 5_765 ?
O5 Dy1 O1 84.57(14) . . ?
O5 Dy1 O2 84.13(14) . . ?
O5 Dy1 O3 119.81(14) . . ?
O5 Dy1 O4 73.05(15) . . ?
O5 Dy1 O8 145.46(14) . . ?
O5 Dy1 O8 141.88(14) . 5_765 ?
O5 Dy1 N1 77.97(15) . . ?
O8 Dy1 Dy1 34.85(9) . 5_765 ?
O8 Dy1 Dy1 35.31(9) 5_765 5_765 ?
O8 Dy1 Dy2 34.14(9) 5_765 5_765 ?
O8 Dy1 Dy2 40.27(9) . . ?
O8 Dy1 Dy2 83.22(9) . 5_765 ?
O8 Dy1 Dy2 90.66(9) 5_765 . ?
O8 Dy1 O1 70.55(13) 5_765 . ?
O8 Dy1 O2 132.72(13) 5_765 . ?
O8 Dy1 O2 70.15(13) . . ?
O8 Dy1 O3 71.48(13) . . ?
O8 Dy1 O3 76.64(14) 5_765 . ?
O8 Dy1 O8 70.16(15) 5_765 . ?
O8 Dy1 N1 74.03(14) . . ?
O8 Dy1 N1 115.12(14) 5_765 . ?
N1 Dy1 Dy1 95.09(11) . 5_765 ?
N1 Dy1 Dy2 95.05(11) . . ?
N1 Dy1 Dy2 90.44(11) . 5_765 ?
Dy1 Dy2 Dy1 62.635(18) . 5_765 ?
O1 Dy2 Dy1 92.16(9) 5_765 . ?
O1 Dy2 Dy1 35.50(9) 5_765 5_765 ?
O1 Dy2 N3 158.37(15) 5_765 . ?
O1 Dy2 N5 85.49(15) 5_765 . ?
O2 Dy2 Dy1 42.77(10) . . ?
O2 Dy2 Dy1 102.53(10) . 5_765 ?
O2 Dy2 O1 134.86(13) . 5_765 ?
O2 Dy2 N3 65.96(16) . . ?
O2 Dy2 N5 107.49(16) . . ?
O3 Dy2 Dy1 70.77(10) . 5_765 ?
O3 Dy2 Dy1 42.36(9) . . ?
O3 Dy2 O1 78.64(14) . 5_765 ?
O3 Dy2 O2 68.30(14) . . ?
O3 Dy2 N3 110.98(16) . . ?
O3 Dy2 N5 66.92(15) . . ?
O6 Dy2 Dy1 93.06(11) . 5_765 ?
O6 Dy2 Dy1 100.42(10) . . ?
O6 Dy2 O1 107.78(15) . 5_765 ?
O6 Dy2 O2 83.75(15) . . ?
O6 Dy2 O3 142.78(14) . . ?
O6 Dy2 N3 76.76(16) . . ?
O6 Dy2 N5 148.34(16) . . ?
O7 Dy2 Dy1 108.22(11) . 5_765 ?
O7 Dy2 Dy1 169.76(11) . . ?
O7 Dy2 O1 81.08(14) . 5_765 ?
O7 Dy2 O2 142.97(14) . . ?
O7 Dy2 O3 141.72(13) . . ?
O7 Dy2 O6 74.63(14) . . ?
O7 Dy2 O8 128.53(14) . . ?
O7 Dy2 N3 79.85(17) . . ?
O7 Dy2 N5 79.46(16) . . ?
O8 Dy2 Dy1 34.51(9) . 5_765 ?
O8 Dy2 Dy1 41.30(9) . . ?
O8 Dy2 O1 69.93(13) . 5_765 ?
O8 Dy2 O2 71.53(14) . . ?
O8 Dy2 O3 73.01(13) . . ?
O8 Dy2 O6 75.13(14) . . ?
O8 Dy2 N3 130.82(15) . . ?
O8 Dy2 N5 136.30(15) . . ?
N3 Dy2 Dy1 108.04(13) . . ?
N3 Dy2 Dy1 165.10(12) . 5_765 ?
N5 Dy2 Dy1 112.33(12) . 5_765 ?
N5 Dy2 Dy1 107.83(12) . . ?
N5 Dy2 N3 81.08(17) . . ?
Dy1 O1 Dy2 108.00(14) . 5_765 ?
C8 O1 Dy1 119.5(3) . . ?
C8 O1 Dy2 123.1(4) . 5_765 ?
Dy2 O2 Dy1 95.16(14) . . ?
C24 O2 Dy1 141.5(4) . . ?
C24 O2 Dy2 122.3(4) . . ?
Dy2 O3 Dy1 96.09(14) . . ?
C40 O3 Dy1 143.9(4) . . ?
C40 O3 Dy2 119.8(4) . . ?
C50 O4 Dy1 136.6(4) . . ?
C52 O5 Dy1 136.7(4) . . ?
C55 O6 Dy2 134.7(4) . . ?
C57 O7 Dy2 135.3(4) . . ?
Dy1 O8 Dy1 109.84(15) 5_765 . ?
Dy1 O8 H8 112.2 . . ?
Dy1 O8 H8 112.2 5_765 . ?
Dy2 O8 Dy1 98.43(14) . . ?
Dy2 O8 Dy1 111.35(15) . 5_765 ?
Dy2 O8 H8 112.2 . . ?
C1 N1 Dy1 128.0(4) . . ?
C1 N1 C9 118.3(5) . . ?
C9 N1 Dy1 113.3(4) . . ?
C10 N2 C5 118.0(6) . . ?
C17 N3 Dy2 126.2(5) . . ?
C17 N3 C25 117.6(6) . . ?
C25 N3 Dy2 116.0(4) . . ?
C26 N4 C21 120.4(7) . . ?
C33 N5 Dy2 127.8(4) . . ?
C33 N5 C41 117.4(5) . . ?
C41 N5 Dy2 113.4(4) . . ?
C42 N6 C37 120.2(6) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(6) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(6) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(6) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 124.0(5) . . ?
C3 C4 C9 116.9(6) . . ?
C5 C4 C9 119.1(6) . . ?
N2 C5 C4 117.7(6) . . ?
C6 C5 N2 124.3(6) . . ?
C6 C5 C4 118.0(5) . . ?
C5 C6 H6 118.6 . . ?
C5 C6 C7 122.8(6) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(6) . . ?
C8 C7 H7 119.4 . . ?
O1 C8 C7 123.7(5) . . ?
O1 C8 C9 118.7(5) . . ?
C7 C8 C9 117.7(5) . . ?
N1 C9 C4 122.3(5) . . ?
N1 C9 C8 116.8(5) . . ?
C4 C9 C8 120.8(5) . . ?
N2 C10 H10 117.8 . . ?
N2 C10 C11 124.4(7) . . ?
C11 C10 H10 117.8 . . ?
C12 C11 C10 117.4(7) . . ?
C16 C11 C10 123.7(7) . . ?
C16 C11 C12 118.9(7) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(8) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(8) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(7) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(9) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 120.1(8) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N3 C17 H17 118.4 . . ?
N3 C17 C18 123.2(7) . . ?
C18 C17 H17 118.4 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(7) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(7) . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 122.5(6) . . ?
C25 C20 C19 117.3(7) . . ?
C25 C20 C21 120.1(6) . . ?
C20 C21 N4 117.6(6) . . ?
C22 C21 N4 123.9(7) . . ?
C22 C21 C20 118.5(6) . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(7) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(7) . . ?
C24 C23 H23 119.6 . . ?
O2 C24 C23 122.6(6) . . ?
O2 C24 C25 119.1(6) . . ?
C23 C24 C25 118.3(6) . . ?
N3 C25 C20 122.7(6) . . ?
N3 C25 C24 116.7(6) . . ?
C20 C25 C24 120.6(6) . . ?
N4 C26 H26 119.4 . . ?
N4 C26 C27 121.3(7) . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 119.2(7) . . ?
C32 C27 C26 120.4(7) . . ?
C32 C27 C28 120.3(7) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.1(7) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(8) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.0(7) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(8) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 119.3(8) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
N5 C33 H33 118.0 . . ?
N5 C33 C34 124.0(6) . . ?
C34 C33 H33 118.0 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.5(6) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(6) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 122.8(6) . . ?
C41 C36 C35 117.7(6) . . ?
C41 C36 C37 119.5(6) . . ?
N6 C37 C36 117.5(6) . . ?
C38 C37 N6 124.4(6) . . ?
C38 C37 C36 118.0(6) . . ?
C37 C38 H38 118.7 . . ?
C37 C38 C39 122.7(6) . . ?
C39 C38 H38 118.7 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(6) . . ?
C40 C39 H39 119.7 . . ?
O3 C40 C39 124.4(6) . . ?
O3 C40 C41 117.9(5) . . ?
C39 C40 C41 117.7(5) . . ?
N5 C41 C36 121.8(6) . . ?
N5 C41 C40 117.0(5) . . ?
C36 C41 C40 121.2(6) . . ?
N6 C42 H42 119.2 . . ?
N6 C42 C43 121.7(6) . . ?
C43 C42 H42 119.2 . . ?
C44 C43 C42 120.4(7) . . ?
C44 C43 C48 118.2(6) . . ?
C48 C43 C42 121.5(6) . . ?
C43 C44 H44 119.2 . . ?
C43 C44 C45 121.5(8) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 H45 120.9 . . ?
C46 C45 C44 118.2(7) . . ?
C46 C45 H45 120.9 . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.6(7) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.3(7) . . ?
C48 C47 H47 120.3 . . ?
C43 C48 C47 121.2(7) . . ?
C43 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
O4 C50 C49 117.3(6) . . ?
O4 C50 C51 124.1(6) . . ?
C51 C50 C49 118.6(6) . . ?
C50 C51 H51 117.9 . . ?
C52 C51 C50 124.2(6) . . ?
C52 C51 H51 117.9 . . ?
O5 C52 C51 124.6(6) . . ?
O5 C52 C53 116.5(6) . . ?
C51 C52 C53 118.9(6) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
O6 C55 C54 116.0(6) . . ?
O6 C55 C56 124.8(6) . . ?
C56 C55 C54 119.2(6) . . ?
C55 C56 H56 117.9 . . ?
C57 C56 C55 124.3(6) . . ?
C57 C56 H56 117.9 . . ?
O7 C57 C56 125.3(6) . . ?
O7 C57 C58 115.9(6) . . ?
C56 C57 C58 118.9(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N7 C60 C61 158.3(18) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Cl2 Cl1 C59 13.8(8) 2_755 . ?
Cl1 Cl2 Cl2 114.0(6) 2_755 2_755 ?
Cl1 Cl2 C59 133.6(8) 2_755 . ?
C59 Cl2 Cl1 151.1(15) 2_755 2_755 ?
C59 Cl2 Cl2 19.8(4) . 2_755 ?
C59 Cl2 Cl2 44.1(9) 2_755 2_755 ?
C59 Cl2 C59 28.2(12) 2_755 . ?
Cl1 C59 Cl2 105.7(6) . . ?
Cl2 C59 Cl1 15.1(8) 2_755 . ?
Cl2 C59 Cl2 116.2(13) 2_755 . ?
Cl2 C59 C59 130.0(19) 2_755 2_755 ?
C59 C59 Cl1 123.3(7) 2_755 . ?
C59 C59 Cl2 21.9(8) 2_755 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C8 C7 156.8(5) . . . . ?
Dy1 O1 C8 C9 -24.1(7) . . . . ?
Dy1 O2 C24 C23 18.5(10) . . . . ?
Dy1 O2 C24 C25 -163.1(4) . . . . ?
Dy1 O3 C40 C39 -14.7(10) . . . . ?
Dy1 O3 C40 C41 165.8(4) . . . . ?
Dy1 O4 C50 C49 -172.7(5) . . . . ?
Dy1 O4 C50 C51 6.6(10) . . . . ?
Dy1 O5 C52 C51 -2.8(10) . . . . ?
Dy1 O5 C52 C53 177.2(5) . . . . ?
Dy1 N1 C1 C2 172.0(4) . . . . ?
Dy1 N1 C9 C4 -171.5(4) . . . . ?
Dy1 N1 C9 C8 10.2(6) . . . . ?
Dy2 O1 C8 C7 -60.7(7) 5_765 . . . ?
Dy2 O1 C8 C9 118.4(5) 5_765 . . . ?
Dy2 O2 C24 C23 -176.7(5) . . . . ?
Dy2 O2 C24 C25 1.7(7) . . . . ?
Dy2 O3 C40 C39 159.2(5) . . . . ?
Dy2 O3 C40 C41 -20.3(7) . . . . ?
Dy2 O6 C55 C54 177.2(6) . . . . ?
Dy2 O6 C55 C56 -2.2(12) . . . . ?
Dy2 O7 C57 C56 -14.3(11) . . . . ?
Dy2 O7 C57 C58 165.4(5) . . . . ?
Dy2 N3 C17 C18 -177.2(5) . . . . ?
Dy2 N3 C25 C20 179.4(5) . . . . ?
Dy2 N3 C25 C24 -0.9(7) . . . . ?
Dy2 N5 C33 C34 167.8(6) . . . . ?
Dy2 N5 C41 C36 -166.1(5) . . . . ?
Dy2 N5 C41 C40 14.0(7) . . . . ?
O1 C8 C9 N1 7.6(8) . . . . ?
O1 C8 C9 C4 -170.7(5) . . . . ?
O2 C24 C25 N3 -0.4(8) . . . . ?
O2 C24 C25 C20 179.3(6) . . . . ?
O3 C40 C41 N5 2.8(8) . . . . ?
O3 C40 C41 C36 -177.1(5) . . . . ?
O4 C50 C51 C52 1.9(11) . . . . ?
O6 C55 C56 C57 1.4(13) . . . . ?
N1 C1 C2 C3 -1.4(10) . . . . ?
N2 C5 C6 C7 -178.5(6) . . . . ?
N2 C10 C11 C12 176.1(7) . . . . ?
N2 C10 C11 C16 -4.1(11) . . . . ?
N3 C17 C18 C19 -0.4(11) . . . . ?
N4 C21 C22 C23 177.3(7) . . . . ?
N4 C26 C27 C28 11.4(11) . . . . ?
N4 C26 C27 C32 -167.3(7) . . . . ?
N5 C33 C34 C35 -3.7(12) . . . . ?
N6 C37 C38 C39 -175.1(6) . . . . ?
N6 C42 C43 C44 167.9(7) . . . . ?
N6 C42 C43 C48 -12.4(10) . . . . ?
C1 N1 C9 C4 1.9(9) . . . . ?
C1 N1 C9 C8 -176.4(5) . . . . ?
C1 C2 C3 C4 1.4(9) . . . . ?
C2 C3 C4 C5 -179.8(6) . . . . ?
C2 C3 C4 C9 0.2(9) . . . . ?
C3 C4 C5 N2 -0.5(9) . . . . ?
C3 C4 C5 C6 177.7(6) . . . . ?
C3 C4 C9 N1 -1.9(9) . . . . ?
C3 C4 C9 C8 176.4(6) . . . . ?
C4 C5 C6 C7 3.4(11) . . . . ?
C5 N2 C10 C11 -178.9(6) . . . . ?
C5 C4 C9 N1 178.1(6) . . . . ?
C5 C4 C9 C8 -3.7(9) . . . . ?
C5 C6 C7 C8 1.6(11) . . . . ?
C6 C7 C8 O1 171.7(6) . . . . ?
C6 C7 C8 C9 -7.5(10) . . . . ?
C7 C8 C9 N1 -173.2(6) . . . . ?
C7 C8 C9 C4 8.5(9) . . . . ?
C9 N1 C1 C2 -0.2(9) . . . . ?
C9 C4 C5 N2 179.5(5) . . . . ?
C9 C4 C5 C6 -2.3(9) . . . . ?
C10 N2 C5 C4 -155.7(6) . . . . ?
C10 N2 C5 C6 26.2(10) . . . . ?
C10 C11 C12 C13 179.7(7) . . . . ?
C10 C11 C16 C15 -179.6(7) . . . . ?
C11 C12 C13 C14 -0.1(12) . . . . ?
C12 C11 C16 C15 0.2(11) . . . . ?
C12 C13 C14 C15 0.2(12) . . . . ?
C13 C14 C15 C16 -0.1(13) . . . . ?
C14 C15 C16 C11 -0.1(13) . . . . ?
C16 C11 C12 C13 -0.1(11) . . . . ?
C17 N3 C25 C20 3.9(9) . . . . ?
C17 N3 C25 C24 -176.4(6) . . . . ?
C17 C18 C19 C20 1.5(11) . . . . ?
C18 C19 C20 C21 177.5(7) . . . . ?
C18 C19 C20 C25 0.0(10) . . . . ?
C19 C20 C21 N4 6.1(10) . . . . ?
C19 C20 C21 C22 -176.2(7) . . . . ?
C19 C20 C25 N3 -2.8(10) . . . . ?
C19 C20 C25 C24 177.5(6) . . . . ?
C20 C21 C22 C23 -0.3(11) . . . . ?
C21 N4 C26 C27 -176.4(6) . . . . ?
C21 C20 C25 N3 179.6(6) . . . . ?
C21 C20 C25 C24 0.0(10) . . . . ?
C21 C22 C23 C24 -2.0(11) . . . . ?
C22 C23 C24 O2 -178.3(6) . . . . ?
C22 C23 C24 C25 3.2(10) . . . . ?
C23 C24 C25 N3 178.1(6) . . . . ?
C23 C24 C25 C20 -2.2(9) . . . . ?
C25 N3 C17 C18 -2.2(10) . . . . ?
C25 C20 C21 N4 -176.4(6) . . . . ?
C25 C20 C21 C22 1.3(10) . . . . ?
C26 N4 C21 C20 -145.4(7) . . . . ?
C26 N4 C21 C22 37.1(11) . . . . ?
C26 C27 C28 C29 -177.0(6) . . . . ?
C26 C27 C32 C31 177.1(7) . . . . ?
C27 C28 C29 C30 0.6(11) . . . . ?
C28 C27 C32 C31 -1.6(11) . . . . ?
C28 C29 C30 C31 -3.1(12) . . . . ?
C29 C30 C31 C32 3.3(12) . . . . ?
C30 C31 C32 C27 -0.9(12) . . . . ?
C32 C27 C28 C29 1.8(11) . . . . ?
C33 N5 C41 C36 1.5(9) . . . . ?
C33 N5 C41 C40 -178.4(6) . . . . ?
C33 C34 C35 C36 1.3(12) . . . . ?
C34 C35 C36 C37 -176.4(7) . . . . ?
C34 C35 C36 C41 2.2(10) . . . . ?
C35 C36 C37 N6 -2.0(10) . . . . ?
C35 C36 C37 C38 -178.8(6) . . . . ?
C35 C36 C41 N5 -3.7(9) . . . . ?
C35 C36 C41 C40 176.2(6) . . . . ?
C36 C37 C38 C39 1.5(10) . . . . ?
C37 N6 C42 C43 175.1(6) . . . . ?
C37 C36 C41 N5 175.0(6) . . . . ?
C37 C36 C41 C40 -5.1(9) . . . . ?
C37 C38 C39 C40 -3.2(10) . . . . ?
C38 C39 C40 O3 -178.7(6) . . . . ?
C38 C39 C40 C41 0.7(9) . . . . ?
C39 C40 C41 N5 -176.7(5) . . . . ?
C39 C40 C41 C36 3.4(9) . . . . ?
C41 N5 C33 C34 2.3(10) . . . . ?
C41 C36 C37 N6 179.4(6) . . . . ?
C41 C36 C37 C38 2.6(9) . . . . ?
C42 N6 C37 C36 141.1(6) . . . . ?
C42 N6 C37 C38 -42.4(10) . . . . ?
C42 C43 C44 C45 -178.0(7) . . . . ?
C42 C43 C48 C47 179.8(7) . . . . ?
C43 C44 C45 C46 -2.1(12) . . . . ?
C44 C43 C48 C47 -0.5(11) . . . . ?
C44 C45 C46 C47 0.2(12) . . . . ?
C45 C46 C47 C48 1.5(12) . . . . ?
C46 C47 C48 C43 -1.4(11) . . . . ?
C48 C43 C44 C45 2.3(11) . . . . ?
C49 C50 C51 C52 -178.8(7) . . . . ?
C50 C51 C52 O5 -3.8(11) . . . . ?
C50 C51 C52 C53 176.3(7) . . . . ?
C54 C55 C56 C57 -178.0(8) . . . . ?
C55 C56 C57 O7 6.7(13) . . . . ?
C55 C56 C57 C58 -172.9(8) . . . . ?
Cl1 Cl2 C59 Cl1 4.5(19) 2_755 . . . ?
Cl1 Cl2 C59 Cl2 -7(3) 2_755 . . 2_755 ?
Cl1 Cl2 C59 C59 -142(4) 2_755 . . 2_755 ?
Cl2 Cl1 C59 Cl2 -136(4) 2_755 . . . ?
Cl2 Cl1 C59 C59 -121(6) 2_755 . . 2_755 ?
Cl2 Cl2 C59 Cl1 11.7(12) 2_755 . . . ?
Cl2 Cl2 C59 C59 -134(6) 2_755 . . 2_755 ?
C59 Cl2 C59 Cl1 146(5) 2_755 . . . ?
C59 Cl2 C59 Cl2 134(6) 2_755 . . 2_755 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1491596'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-03-10 downloaded from the CCDC.
;
_audit_creation_date             2017-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C116 H96 Gd4 N12 O16, C2 H3 N, 0.25(C2 Cl4)'
_chemical_formula_sum            'C118.50 H99 Cl Gd4 N13 O16'
_chemical_formula_weight         2625.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.800(6)
_cell_length_b                   14.613(3)
_cell_length_c                   28.155(6)
_cell_angle_alpha                90
_cell_angle_beta                 118.39(3)
_cell_angle_gamma                90
_cell_volume                     11147(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8009
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.0058
_cell_measurement_theta_min      1.5031
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    2.443
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5208
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_av_unetI/netI     0.1301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            44964
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.503
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6395
_reflns_number_total             9843
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.867
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         9843
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+47.7291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1726
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C59-Cl1 = C59-Cl2
 1.78 with sigma of 0.01
 Cl1-Cl2
 2.8 with sigma of 0.01
 C60-N7
 1.12 with sigma of 0.01
 C60-C61
 1.54 with sigma of 0.01
 C61-N7
 2.66 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C59: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C61) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: N7(0.5) C60(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) Cl1(0.25)
 Cl2(0.25) C59(0.25)
5.a Ternary CH refined with riding coordinates:
 O8(H8)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C38(H38), C39(H39), C42(H42), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C51(H51), C56(H56)
5.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C58(H58A,H58B,
 H58C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 1.00659(2) 0.36723(4) 0.00710(2) 0.03275(17) Uani 1 1 d . . . . .
Gd2 Gd 0.90023(2) 0.46881(4) 0.00620(2) 0.03476(18) Uani 1 1 d . . . . .
O1 O 1.0916(2) 0.3943(5) 0.0375(3) 0.0359(19) Uani 1 1 d . . . . .
O2 O 0.9476(3) 0.3310(5) 0.0386(3) 0.0363(19) Uani 1 1 d . . . . .
O3 O 0.9226(3) 0.4057(5) -0.0577(3) 0.0379(19) Uani 1 1 d . . . . .
O4 O 1.0079(3) 0.3044(5) -0.0688(3) 0.041(2) Uani 1 1 d . . . . .
O5 O 1.0301(3) 0.2146(5) 0.0262(3) 0.041(2) Uani 1 1 d . . . . .
O6 O 0.9306(3) 0.5015(5) 0.0978(3) 0.043(2) Uani 1 1 d . . . . .
O7 O 0.8397(3) 0.5559(5) 0.0111(3) 0.0368(19) Uani 1 1 d . . . . .
O8 O 0.9834(2) 0.5030(4) 0.0375(3) 0.0300(17) Uani 1 1 d . . . . .
H8 H 1.0018 0.5094 0.0777 0.036 Uiso 1 1 calc R . . . .
N1 N 1.0590(3) 0.3696(6) 0.1104(4) 0.035(2) Uani 1 1 d . . . . .
N2 N 1.2285(4) 0.3284(7) 0.2542(4) 0.045(3) Uani 1 1 d . . . . .
N3 N 0.8594(4) 0.3475(6) 0.0372(4) 0.041(3) Uani 1 1 d . . . . .
N4 N 0.8768(4) 0.0386(7) 0.1116(4) 0.055(3) Uani 1 1 d . . . . .
N5 N 0.8269(3) 0.4310(6) -0.0840(4) 0.037(2) Uani 1 1 d . . . . .
N6 N 0.7799(3) 0.4119(7) -0.2756(4) 0.046(3) Uani 1 1 d . . . . .
C1 C 1.0439(4) 0.3691(7) 0.1466(5) 0.038(3) Uani 1 1 d . . . . .
H1 H 1.0096 0.3752 0.1345 0.046 Uiso 1 1 calc R . . . .
C2 C 1.0755(5) 0.3600(8) 0.2026(5) 0.045(3) Uani 1 1 d . . . . .
H2 H 1.0628 0.3611 0.2274 0.054 Uiso 1 1 calc R . . . .
C3 C 1.1259(4) 0.3496(8) 0.2205(5) 0.041(3) Uani 1 1 d . . . . .
H3 H 1.1479 0.3419 0.2579 0.049 Uiso 1 1 calc R . . . .
C4 C 1.1440(4) 0.3503(7) 0.1838(5) 0.039(3) Uani 1 1 d . . . . .
C5 C 1.1942(4) 0.3411(8) 0.1980(5) 0.043(3) Uani 1 1 d . . . . .
C6 C 1.2081(4) 0.3403(8) 0.1580(5) 0.048(3) Uani 1 1 d . . . . .
H6 H 1.2418 0.3307 0.1678 0.057 Uiso 1 1 calc R . . . .
C7 C 1.1736(4) 0.3535(8) 0.1027(5) 0.047(3) Uani 1 1 d . . . . .
H7 H 1.1844 0.3509 0.0762 0.056 Uiso 1 1 calc R . . . .
C8 C 1.1247(4) 0.3700(7) 0.0872(5) 0.037(3) Uani 1 1 d . . . . .
C9 C 1.1093(4) 0.3628(8) 0.1277(4) 0.036(3) Uani 1 1 d . . . . .
C10 C 1.2727(5) 0.3519(8) 0.2699(5) 0.054(4) Uani 1 1 d . . . . .
H10 H 1.2808 0.3779 0.2442 0.065 Uiso 1 1 calc R . . . .
C11 C 1.3126(4) 0.3409(8) 0.3262(5) 0.048(4) Uani 1 1 d . . . . .
C12 C 1.3604(5) 0.3640(10) 0.3377(6) 0.069(4) Uani 1 1 d . . . . .
H12 H 1.3665 0.3849 0.3095 0.082 Uiso 1 1 calc R . . . .
C13 C 1.3988(5) 0.3571(11) 0.3891(7) 0.075(5) Uani 1 1 d . . . . .
H13 H 1.4314 0.3724 0.3964 0.090 Uiso 1 1 calc R . . . .
C14 C 1.3899(6) 0.3281(9) 0.4301(6) 0.073(5) Uani 1 1 d . . . . .
H14 H 1.4164 0.3235 0.4658 0.087 Uiso 1 1 calc R . . . .
C15 C 1.3431(6) 0.3056(10) 0.4198(6) 0.078(5) Uani 1 1 d . . . . .
H15 H 1.3375 0.2852 0.4484 0.094 Uiso 1 1 calc R . . . .
C16 C 1.3039(5) 0.3123(9) 0.3680(6) 0.061(4) Uani 1 1 d . . . . .
H16 H 1.2714 0.2975 0.3612 0.073 Uiso 1 1 calc R . . . .
C17 C 0.8182(5) 0.3540(9) 0.0389(5) 0.053(4) Uani 1 1 d . . . . .
H17 H 0.7999 0.4091 0.0262 0.064 Uiso 1 1 calc R . . . .
C18 C 0.7987(5) 0.2848(9) 0.0583(5) 0.051(3) Uani 1 1 d . . . . .
H18 H 0.7686 0.2949 0.0592 0.061 Uiso 1 1 calc R . . . .
C19 C 0.8223(4) 0.2055(9) 0.0754(5) 0.045(3) Uani 1 1 d . . . . .
H19 H 0.8086 0.1576 0.0869 0.054 Uiso 1 1 calc R . . . .
C20 C 0.8685(4) 0.1940(9) 0.0761(5) 0.044(3) Uani 1 1 d . . . . .
C21 C 0.8982(5) 0.1145(9) 0.0968(5) 0.054(4) Uani 1 1 d . . . . .
C22 C 0.9436(5) 0.1100(9) 0.0974(6) 0.054(4) Uani 1 1 d . . . . .
H22 H 0.9628 0.0559 0.1101 0.065 Uiso 1 1 calc R . . . .
C23 C 0.9615(5) 0.1831(8) 0.0798(5) 0.050(3) Uani 1 1 d . . . . .
H23 H 0.9933 0.1783 0.0825 0.061 Uiso 1 1 calc R . . . .
C24 C 0.9340(4) 0.2639(8) 0.0583(5) 0.041(3) Uani 1 1 d . . . . .
C25 C 0.8876(4) 0.2678(8) 0.0577(4) 0.040(3) Uani 1 1 d . . . . .
C26 C 0.9055(5) -0.0117(8) 0.1519(6) 0.054(4) Uani 1 1 d . . . . .
H26 H 0.9396 0.0018 0.1731 0.064 Uiso 1 1 calc R . . . .
C27 C 0.8829(5) -0.0911(8) 0.1637(6) 0.047(3) Uani 1 1 d . . . . .
C28 C 0.8362(4) -0.1190(9) 0.1300(5) 0.048(3) Uani 1 1 d . . . . .
H28 H 0.8176 -0.0886 0.0964 0.058 Uiso 1 1 calc R . . . .
C29 C 0.8151(5) -0.1917(9) 0.1438(6) 0.057(4) Uani 1 1 d . . . . .
H29 H 0.7826 -0.2120 0.1199 0.068 Uiso 1 1 calc R . . . .
C30 C 0.8430(5) -0.2336(9) 0.1937(5) 0.053(3) Uani 1 1 d . . . . .
H30 H 0.8286 -0.2817 0.2042 0.063 Uiso 1 1 calc R . . . .
C31 C 0.8901(6) -0.2078(10) 0.2279(6) 0.068(4) Uani 1 1 d . . . . .
H31 H 0.9089 -0.2388 0.2612 0.081 Uiso 1 1 calc R . . . .
C32 C 0.9103(5) -0.1344(9) 0.2128(6) 0.058(4) Uani 1 1 d . . . . .
H32 H 0.9429 -0.1144 0.2365 0.069 Uiso 1 1 calc R . . . .
C33 C 0.7802(4) 0.4407(8) -0.0980(5) 0.050(3) Uani 1 1 d . . . . .
H33 H 0.7715 0.4522 -0.0704 0.060 Uiso 1 1 calc R . . . .
C34 C 0.7417(5) 0.4350(9) -0.1520(6) 0.056(4) Uani 1 1 d . . . . .
H34 H 0.7082 0.4384 -0.1597 0.067 Uiso 1 1 calc R . . . .
C35 C 0.7535(4) 0.4246(9) -0.1925(5) 0.050(3) Uani 1 1 d . . . . .
H35 H 0.7281 0.4212 -0.2289 0.060 Uiso 1 1 calc R . . . .
C36 C 0.8032(4) 0.4187(8) -0.1804(5) 0.042(3) Uani 1 1 d . . . . .
C37 C 0.8175(4) 0.4135(8) -0.2216(5) 0.045(3) Uani 1 1 d . . . . .
C38 C 0.8679(4) 0.4077(8) -0.2055(5) 0.042(3) Uani 1 1 d . . . . .
H38 H 0.8782 0.4068 -0.2324 0.050 Uiso 1 1 calc R . . . .
C39 C 0.9035(4) 0.4031(8) -0.1514(4) 0.037(3) Uani 1 1 d . . . . .
H39 H 0.9372 0.3964 -0.1424 0.045 Uiso 1 1 calc R . . . .
C40 C 0.8910(4) 0.4082(7) -0.1101(5) 0.036(3) Uani 1 1 d . . . . .
C41 C 0.8383(4) 0.4192(7) -0.1264(5) 0.038(3) Uani 1 1 d . . . . .
C42 C 0.7852(5) 0.4570(9) -0.3121(5) 0.047(3) Uani 1 1 d . . . . .
H42 H 0.8132 0.4953 -0.3017 0.057 Uiso 1 1 calc R . . . .
C43 C 0.7483(5) 0.4496(9) -0.3697(5) 0.051(3) Uani 1 1 d . . . . .
C44 C 0.7508(5) 0.5096(10) -0.4070(6) 0.066(4) Uani 1 1 d . . . . .
H44 H 0.7767 0.5531 -0.3959 0.080 Uiso 1 1 calc R . . . .
C45 C 0.7138(6) 0.5043(11) -0.4616(7) 0.082(5) Uani 1 1 d . . . . .
H45 H 0.7141 0.5479 -0.4865 0.098 Uiso 1 1 calc R . . . .
C46 C 0.6785(5) 0.4406(11) -0.4795(6) 0.059(4) Uani 1 1 d . . . . .
H46 H 0.6548 0.4383 -0.5166 0.070 Uiso 1 1 calc R . . . .
C47 C 0.6765(5) 0.3778(10) -0.4438(5) 0.058(4) Uani 1 1 d . . . . .
H47 H 0.6514 0.3325 -0.4565 0.070 Uiso 1 1 calc R . . . .
C48 C 0.7119(5) 0.3811(10) -0.3884(5) 0.059(4) Uani 1 1 d . . . . .
H48 H 0.7111 0.3371 -0.3640 0.071 Uiso 1 1 calc R . . . .
C49 C 1.0213(5) 0.2262(10) -0.1346(6) 0.068(4) Uani 1 1 d . . . . .
H49A H 0.9968 0.2695 -0.1596 0.102 Uiso 1 1 calc GR . . . .
H49B H 1.0124 0.1640 -0.1490 0.102 Uiso 1 1 calc GR . . . .
H49C H 1.0539 0.2418 -0.1304 0.102 Uiso 1 1 calc GR . . . .
C50 C 1.0225(4) 0.2314(8) -0.0805(5) 0.042(3) Uani 1 1 d . . . . .
C51 C 1.0390(4) 0.1555(8) -0.0465(5) 0.049(3) Uani 1 1 d . . . . .
H51 H 1.0495 0.1036 -0.0587 0.058 Uiso 1 1 calc R . . . .
C52 C 1.0412(4) 0.1499(8) 0.0038(5) 0.041(3) Uani 1 1 d . . . . .
C53 C 1.0578(5) 0.0600(8) 0.0342(6) 0.064(4) Uani 1 1 d . . . . .
H53A H 1.0917 0.0663 0.0637 0.095 Uiso 1 1 calc GR . . . .
H53B H 1.0568 0.0118 0.0094 0.095 Uiso 1 1 calc GR . . . .
H53C H 1.0358 0.0437 0.0490 0.095 Uiso 1 1 calc GR . . . .
C54 C 0.9461(5) 0.5459(12) 0.1857(5) 0.080(5) Uani 1 1 d . . . . .
H54A H 0.9478 0.4837 0.1995 0.121 Uiso 1 1 calc GR . . . .
H54B H 0.9315 0.5869 0.2018 0.121 Uiso 1 1 calc GR . . . .
H54C H 0.9794 0.5672 0.1951 0.121 Uiso 1 1 calc GR . . . .
C55 C 0.9141(5) 0.5460(9) 0.1241(5) 0.047(3) Uani 1 1 d . . . . .
C56 C 0.8698(4) 0.5974(9) 0.1015(5) 0.052(4) Uani 1 1 d . . . . .
H56 H 0.8625 0.6311 0.1257 0.062 Uiso 1 1 calc R . . . .
C57 C 0.8365(4) 0.6023(8) 0.0476(5) 0.039(3) Uani 1 1 d . . . . .
C58 C 0.7941(5) 0.6659(9) 0.0268(5) 0.061(4) Uani 1 1 d . . . . .
H58A H 0.7649 0.6355 -0.0015 0.091 Uiso 1 1 calc GR . . . .
H58B H 0.8017 0.7204 0.0119 0.091 Uiso 1 1 calc GR . . . .
H58C H 0.7875 0.6840 0.0564 0.091 Uiso 1 1 calc GR . . . .
N7 N 1.1252(7) 0.1226(14) 0.1746(9) 0.056(6) Uani 0.5 1 d D U P . .
C60 C 1.0999(9) 0.0946(18) 0.1902(11) 0.068(8) Uani 0.5 1 d D U P . .
C61 C 1.0597(8) 0.0429(16) 0.1959(10) 0.051(7) Uani 0.5 1 d D U P . .
H61A H 1.0448 -0.0028 0.1671 0.077 Uiso 0.5 1 calc GR . P . .
H61B H 1.0342 0.0861 0.1932 0.077 Uiso 0.5 1 calc GR . P . .
H61C H 1.0740 0.0123 0.2311 0.077 Uiso 0.5 1 calc GR . P . .
Cl1 Cl 0.9567(4) 0.3031(9) 0.1930(5) 0.052(3) Uani 0.25 1 d D U P . .
Cl2 Cl 1.0346(5) 0.2415(13) 0.2907(6) 0.086(5) Uani 0.25 1 d D U P . .
C59 C 0.9856(12) 0.2006(12) 0.2293(11) 0.043(11) Uani 0.25 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd1 3.9020(13) 5_765 ?
Gd1 Gd2 3.5854(10) . ?
Gd1 Gd2 3.8911(10) 5_765 ?
Gd1 O1 2.368(7) . ?
Gd1 O2 2.429(8) . ?
Gd1 O3 2.418(7) . ?
Gd1 O4 2.345(8) . ?
Gd1 O5 2.327(8) . ?
Gd1 O8 2.400(7) . ?
Gd1 O8 2.375(7) 5_765 ?
Gd1 N1 2.569(9) . ?
Gd2 Gd1 3.8910(10) 5_765 ?
Gd2 O1 2.424(7) 5_765 ?
Gd2 O2 2.397(7) . ?
Gd2 O3 2.395(7) . ?
Gd2 O6 2.336(8) . ?
Gd2 O7 2.315(7) . ?
Gd2 O8 2.332(7) . ?
Gd2 N3 2.555(9) . ?
Gd2 N5 2.529(9) . ?
O1 Gd2 2.424(7) 5_765 ?
O1 C8 1.329(12) . ?
O2 C24 1.291(13) . ?
O3 C40 1.328(12) . ?
O4 C50 1.261(13) . ?
O5 C52 1.271(14) . ?
O6 C55 1.259(13) . ?
O7 C57 1.274(13) . ?
O8 Gd1 2.375(7) 5_765 ?
O8 H8 1.0000 . ?
N1 C1 1.305(14) . ?
N1 C9 1.391(13) . ?
N2 C5 1.437(14) . ?
N2 C10 1.263(14) . ?
N3 C17 1.295(14) . ?
N3 C25 1.402(14) . ?
N4 C21 1.451(15) . ?
N4 C26 1.288(15) . ?
N5 C33 1.305(14) . ?
N5 C41 1.408(14) . ?
N6 C37 1.407(14) . ?
N6 C42 1.295(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.410(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(16) . ?
C4 C5 1.409(15) . ?
C4 C9 1.436(15) . ?
C5 C6 1.380(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.420(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(15) . ?
C8 C9 1.431(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.481(15) . ?
C11 C12 1.391(17) . ?
C11 C16 1.390(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.37(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.37(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(17) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.413(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.330(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.424(15) . ?
C20 C21 1.421(17) . ?
C20 C25 1.439(16) . ?
C21 C22 1.389(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.410(15) . ?
C24 C25 1.421(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.469(16) . ?
C27 C28 1.355(16) . ?
C27 C32 1.385(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.358(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.403(17) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.417(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.360(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.405(15) . ?
C36 C37 1.424(16) . ?
C36 C41 1.385(15) . ?
C37 C38 1.398(15) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(14) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(16) . ?
C40 C41 1.469(15) . ?
C42 H42 0.9500 . ?
C42 C43 1.477(16) . ?
C43 C44 1.396(18) . ?
C43 C48 1.406(17) . ?
C44 H44 0.9500 . ?
C44 C45 1.416(19) . ?
C45 H45 0.9500 . ?
C45 C46 1.335(19) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(18) . ?
C47 H47 0.9500 . ?
C47 C48 1.416(17) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.506(16) . ?
C50 C51 1.393(16) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(17) . ?
C52 C53 1.517(16) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C55 1.534(16) . ?
C55 C56 1.417(16) . ?
C56 H56 0.9500 . ?
C56 C57 1.370(15) . ?
C57 C58 1.479(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N7 C60 1.137(9) . ?
C60 C61 1.523(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
Cl1 Cl2 0.988(18) 2_755 ?
Cl1 C59 1.793(10) . ?
Cl2 Cl1 0.988(18) 2_755 ?
Cl2 Cl2 2.27(3) 2_755 ?
Cl2 C59 1.773(10) . ?
Cl2 C59 0.85(2) 2_755 ?
C59 Cl2 0.85(2) 2_755 ?
C59 C59 1.08(3) 2_755 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Gd2 Gd1 Gd1 54.783(19) 5_765 5_765 ?
Gd2 Gd1 Gd1 62.452(18) . 5_765 ?
Gd2 Gd1 Gd2 117.24(2) . 5_765 ?
O1 Gd1 Gd1 85.08(17) . 5_765 ?
O1 Gd1 Gd2 36.20(17) . 5_765 ?
O1 Gd1 Gd2 141.48(18) . . ?
O1 Gd1 O2 142.6(2) . . ?
O1 Gd1 O3 146.7(3) . . ?
O1 Gd1 O8 101.4(2) . . ?
O1 Gd1 O8 70.0(2) . 5_765 ?
O1 Gd1 N1 66.2(3) . . ?
O2 Gd1 Gd1 101.22(17) . 5_765 ?
O2 Gd1 Gd2 41.68(17) . . ?
O2 Gd1 Gd2 152.05(17) . 5_765 ?
O2 Gd1 N1 76.5(3) . . ?
O3 Gd1 Gd1 70.71(17) . 5_765 ?
O3 Gd1 Gd2 110.96(18) . 5_765 ?
O3 Gd1 Gd2 41.60(18) . . ?
O3 Gd1 O2 66.9(2) . . ?
O3 Gd1 N1 136.2(3) . . ?
O4 Gd1 Gd1 110.00(19) . 5_765 ?
O4 Gd1 Gd2 79.62(19) . 5_765 ?
O4 Gd1 Gd2 124.59(18) . . ?
O4 Gd1 O1 84.2(3) . . ?
O4 Gd1 O2 126.0(3) . . ?
O4 Gd1 O3 83.1(2) . . ?
O4 Gd1 O8 141.8(2) . . ?
O4 Gd1 O8 76.6(3) . 5_765 ?
O4 Gd1 N1 139.8(3) . . ?
O5 Gd1 Gd1 169.22(19) . 5_765 ?
O5 Gd1 Gd2 116.72(19) . 5_765 ?
O5 Gd1 Gd2 125.53(19) . . ?
O5 Gd1 O1 84.7(2) . . ?
O5 Gd1 O2 84.9(3) . . ?
O5 Gd1 O3 120.0(3) . . ?
O5 Gd1 O4 72.3(3) . . ?
O5 Gd1 O8 141.5(3) . 5_765 ?
O5 Gd1 O8 145.3(3) . . ?
O5 Gd1 N1 78.0(3) . . ?
O8 Gd1 Gd1 35.40(17) 5_765 5_765 ?
O8 Gd1 Gd1 34.99(16) . 5_765 ?
O8 Gd1 Gd2 40.05(16) . . ?
O8 Gd1 Gd2 83.33(16) . 5_765 ?
O8 Gd1 Gd2 90.78(16) 5_765 . ?
O8 Gd1 Gd2 33.90(16) 5_765 5_765 ?
O8 Gd1 O2 132.4(2) 5_765 . ?
O8 Gd1 O2 69.4(2) . . ?
O8 Gd1 O3 71.6(2) . . ?
O8 Gd1 O3 77.1(2) 5_765 . ?
O8 Gd1 O8 70.4(3) 5_765 . ?
O8 Gd1 N1 114.8(3) 5_765 . ?
O8 Gd1 N1 73.6(3) . . ?
N1 Gd1 Gd1 94.68(19) . 5_765 ?
N1 Gd1 Gd2 94.7(2) . . ?
N1 Gd1 Gd2 90.3(2) . 5_765 ?
Gd1 Gd2 Gd1 62.76(2) . 5_765 ?
O1 Gd2 Gd1 91.70(17) 5_765 . ?
O1 Gd2 Gd1 35.23(16) 5_765 5_765 ?
O1 Gd2 N3 158.9(3) 5_765 . ?
O1 Gd2 N5 86.0(3) 5_765 . ?
O2 Gd2 Gd1 102.15(18) . 5_765 ?
O2 Gd2 Gd1 42.36(19) . . ?
O2 Gd2 O1 134.0(2) . 5_765 ?
O2 Gd2 N3 66.2(3) . . ?
O2 Gd2 N5 106.8(3) . . ?
O3 Gd2 Gd1 42.09(18) . . ?
O3 Gd2 Gd1 71.10(18) . 5_765 ?
O3 Gd2 O1 78.4(3) . 5_765 ?
O3 Gd2 O2 67.8(3) . . ?
O3 Gd2 N3 110.7(3) . . ?
O3 Gd2 N5 66.5(3) . . ?
O6 Gd2 Gd1 93.1(2) . 5_765 ?
O6 Gd2 Gd1 101.07(19) . . ?
O6 Gd2 O1 108.0(3) . 5_765 ?
O6 Gd2 O2 84.3(3) . . ?
O6 Gd2 O3 143.2(3) . . ?
O6 Gd2 N3 76.6(3) . . ?
O6 Gd2 N5 148.2(3) . . ?
O7 Gd2 Gd1 108.61(19) . 5_765 ?
O7 Gd2 Gd1 170.45(18) . . ?
O7 Gd2 O1 81.9(3) . 5_765 ?
O7 Gd2 O2 143.2(3) . . ?
O7 Gd2 O3 141.6(3) . . ?
O7 Gd2 O6 74.5(3) . . ?
O7 Gd2 O8 129.1(2) . . ?
O7 Gd2 N3 79.6(3) . . ?
O7 Gd2 N5 79.6(3) . . ?
O8 Gd2 Gd1 34.61(16) . 5_765 ?
O8 Gd2 Gd1 41.45(17) . . ?
O8 Gd2 O1 69.8(2) . 5_765 ?
O8 Gd2 O2 71.1(2) . . ?
O8 Gd2 O3 73.1(2) . . ?
O8 Gd2 O6 75.4(3) . . ?
O8 Gd2 N3 130.5(3) . . ?
O8 Gd2 N5 136.2(3) . . ?
N3 Gd2 Gd1 164.9(2) . 5_765 ?
N3 Gd2 Gd1 107.9(2) . . ?
N5 Gd2 Gd1 107.1(2) . . ?
N5 Gd2 Gd1 112.7(2) . 5_765 ?
N5 Gd2 N3 80.9(3) . . ?
Gd1 O1 Gd2 108.6(3) . 5_765 ?
C8 O1 Gd1 120.0(7) . . ?
C8 O1 Gd2 122.8(7) . 5_765 ?
Gd2 O2 Gd1 96.0(3) . . ?
C24 O2 Gd1 140.7(7) . . ?
C24 O2 Gd2 122.6(7) . . ?
Gd2 O3 Gd1 96.3(3) . . ?
C40 O3 Gd1 143.2(7) . . ?
C40 O3 Gd2 120.2(7) . . ?
C50 O4 Gd1 137.1(8) . . ?
C52 O5 Gd1 136.6(8) . . ?
C55 O6 Gd2 133.9(7) . . ?
C57 O7 Gd2 135.6(7) . . ?
Gd1 O8 Gd1 109.6(3) 5_765 . ?
Gd1 O8 H8 112.2 5_765 . ?
Gd1 O8 H8 112.2 . . ?
Gd2 O8 Gd1 98.5(2) . . ?
Gd2 O8 Gd1 111.5(3) . 5_765 ?
Gd2 O8 H8 112.2 . . ?
C1 N1 Gd1 128.3(7) . . ?
C1 N1 C9 118.5(10) . . ?
C9 N1 Gd1 113.0(7) . . ?
C10 N2 C5 117.1(11) . . ?
C17 N3 Gd2 127.7(9) . . ?
C17 N3 C25 118.2(11) . . ?
C25 N3 Gd2 114.0(7) . . ?
C26 N4 C21 118.3(12) . . ?
C33 N5 Gd2 127.6(8) . . ?
C33 N5 C41 116.0(10) . . ?
C41 N5 Gd2 114.5(7) . . ?
C42 N6 C37 120.0(11) . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.1(11) . . ?
C2 C1 H1 117.9 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(12) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(11) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 124.4(11) . . ?
C3 C4 C9 118.0(11) . . ?
C5 C4 C9 117.7(11) . . ?
C4 C5 N2 117.1(11) . . ?
C6 C5 N2 123.2(11) . . ?
C6 C5 C4 119.6(11) . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.2(12) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(12) . . ?
C8 C7 H7 119.8 . . ?
O1 C8 C7 123.9(11) . . ?
O1 C8 C9 118.6(10) . . ?
C7 C8 C9 117.4(10) . . ?
N1 C9 C4 121.0(11) . . ?
N1 C9 C8 116.8(10) . . ?
C8 C9 C4 122.1(10) . . ?
N2 C10 H10 118.2 . . ?
N2 C10 C11 123.6(13) . . ?
C11 C10 H10 118.2 . . ?
C12 C11 C10 118.1(14) . . ?
C16 C11 C10 122.9(13) . . ?
C16 C11 C12 118.9(12) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(16) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.5(15) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(14) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(16) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 120.3 . . ?
C15 C16 C11 119.4(14) . . ?
C15 C16 H16 120.3 . . ?
N3 C17 H17 117.8 . . ?
N3 C17 C18 124.5(13) . . ?
C18 C17 H17 117.8 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(12) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(12) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C25 118.9(11) . . ?
C21 C20 C19 123.2(12) . . ?
C21 C20 C25 117.8(11) . . ?
C20 C21 N4 116.7(11) . . ?
C22 C21 N4 123.5(12) . . ?
C22 C21 C20 119.5(11) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.5(12) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 118.8 . . ?
C22 C23 C24 122.4(12) . . ?
C24 C23 H23 118.8 . . ?
O2 C24 C23 124.8(11) . . ?
O2 C24 C25 119.5(10) . . ?
C23 C24 C25 115.7(12) . . ?
N3 C25 C20 119.4(11) . . ?
N3 C25 C24 117.5(11) . . ?
C24 C25 C20 123.1(11) . . ?
N4 C26 H26 121.7 . . ?
N4 C26 C27 116.6(13) . . ?
C27 C26 H26 121.7 . . ?
C28 C27 C26 122.6(13) . . ?
C28 C27 C32 120.1(12) . . ?
C32 C27 C26 117.2(12) . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 120.9(13) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 121.0 . . ?
C30 C29 C28 118.0(13) . . ?
C30 C29 H29 121.0 . . ?
C29 C30 H30 118.9 . . ?
C31 C30 C29 122.2(13) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118.3(14) . . ?
C32 C31 H31 120.8 . . ?
C27 C32 C31 120.4(13) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
N5 C33 H33 118.0 . . ?
N5 C33 C34 124.0(13) . . ?
C34 C33 H33 118.0 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(13) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(12) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C37 122.0(11) . . ?
C41 C36 C35 117.3(12) . . ?
C41 C36 C37 120.7(11) . . ?
N6 C37 C36 117.8(11) . . ?
C38 C37 N6 124.4(12) . . ?
C38 C37 C36 117.8(11) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 122.1(12) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.7(11) . . ?
C40 C39 H39 119.1 . . ?
O3 C40 C39 125.5(10) . . ?
O3 C40 C41 117.9(11) . . ?
C39 C40 C41 116.7(10) . . ?
N5 C41 C40 115.6(10) . . ?
C36 C41 N5 123.6(11) . . ?
C36 C41 C40 120.8(11) . . ?
N6 C42 H42 119.6 . . ?
N6 C42 C43 120.9(12) . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 119.4(13) . . ?
C44 C43 C48 119.0(13) . . ?
C48 C43 C42 121.6(12) . . ?
C43 C44 H44 120.7 . . ?
C43 C44 C45 118.6(14) . . ?
C45 C44 H44 120.7 . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.5(15) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.9(14) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(14) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 119.7(14) . . ?
C43 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
O4 C50 C49 117.7(11) . . ?
O4 C50 C51 123.6(12) . . ?
C51 C50 C49 118.7(11) . . ?
C50 C51 H51 117.5 . . ?
C52 C51 C50 125.0(11) . . ?
C52 C51 H51 117.5 . . ?
O5 C52 C51 124.6(11) . . ?
O5 C52 C53 117.7(12) . . ?
C51 C52 C53 117.8(12) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
O6 C55 C54 116.3(11) . . ?
O6 C55 C56 125.6(11) . . ?
C56 C55 C54 118.1(11) . . ?
C55 C56 H56 117.3 . . ?
C57 C56 C55 125.3(11) . . ?
C57 C56 H56 117.3 . . ?
O7 C57 C56 124.2(11) . . ?
O7 C57 C58 114.1(11) . . ?
C56 C57 C58 121.7(12) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N7 C60 C61 164(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Cl2 Cl1 C59 12.2(17) 2_755 . ?
Cl1 Cl2 Cl2 112.7(13) 2_755 2_755 ?
Cl1 Cl2 C59 132.6(16) 2_755 . ?
C59 Cl2 Cl1 154(3) 2_755 2_755 ?
C59 Cl2 Cl2 19.9(6) . 2_755 ?
C59 Cl2 Cl2 45.1(15) 2_755 2_755 ?
C59 Cl2 C59 26(2) 2_755 . ?
Cl2 C59 Cl1 14.2(18) 2_755 . ?
Cl2 C59 Cl1 103.6(8) . . ?
Cl2 C59 Cl2 115(2) 2_755 . ?
Cl2 C59 C59 133(3) 2_755 2_755 ?
C59 C59 Cl1 123.1(9) 2_755 . ?
C59 C59 Cl2 20.7(13) 2_755 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C8 C7 157.0(9) . . . . ?
Gd1 O1 C8 C9 -24.8(13) . . . . ?
Gd1 O2 C24 C23 15.1(19) . . . . ?
Gd1 O2 C24 C25 -163.0(8) . . . . ?
Gd1 O3 C40 C39 -15.8(19) . . . . ?
Gd1 O3 C40 C41 165.6(8) . . . . ?
Gd1 O4 C50 C49 -172.2(8) . . . . ?
Gd1 O4 C50 C51 8.7(19) . . . . ?
Gd1 O5 C52 C51 -4.2(19) . . . . ?
Gd1 O5 C52 C53 176.2(7) . . . . ?
Gd1 N1 C1 C2 172.5(8) . . . . ?
Gd1 N1 C9 C4 -171.3(8) . . . . ?
Gd1 N1 C9 C8 9.4(12) . . . . ?
Gd2 O1 C8 C7 -59.0(14) 5_765 . . . ?
Gd2 O1 C8 C9 119.1(9) 5_765 . . . ?
Gd2 O2 C24 C23 -177.3(9) . . . . ?
Gd2 O2 C24 C25 4.6(14) . . . . ?
Gd2 O3 C40 C39 157.4(9) . . . . ?
Gd2 O3 C40 C41 -21.2(12) . . . . ?
Gd2 O6 C55 C54 177.0(9) . . . . ?
Gd2 O6 C55 C56 -5(2) . . . . ?
Gd2 O7 C57 C56 -13.6(19) . . . . ?
Gd2 O7 C57 C58 164.5(8) . . . . ?
Gd2 N3 C17 C18 -177.8(9) . . . . ?
Gd2 N3 C25 C20 -179.5(8) . . . . ?
Gd2 N3 C25 C24 -0.4(12) . . . . ?
Gd2 N5 C33 C34 167.2(9) . . . . ?
Gd2 N5 C41 C36 -164.9(9) . . . . ?
Gd2 N5 C41 C40 14.2(12) . . . . ?
O1 C8 C9 N1 8.6(15) . . . . ?
O1 C8 C9 C4 -170.6(10) . . . . ?
O2 C24 C25 N3 -2.6(16) . . . . ?
O2 C24 C25 C20 176.5(11) . . . . ?
O3 C40 C41 N5 3.3(14) . . . . ?
O3 C40 C41 C36 -177.5(10) . . . . ?
O4 C50 C51 C52 0(2) . . . . ?
O6 C55 C56 C57 4(2) . . . . ?
N1 C1 C2 C3 -1.0(17) . . . . ?
N2 C5 C6 C7 -179.6(11) . . . . ?
N2 C10 C11 C12 176.0(13) . . . . ?
N2 C10 C11 C16 -7(2) . . . . ?
N3 C17 C18 C19 -2(2) . . . . ?
N4 C21 C22 C23 176.2(13) . . . . ?
N4 C26 C27 C28 9(2) . . . . ?
N4 C26 C27 C32 -166.9(13) . . . . ?
N5 C33 C34 C35 -4(2) . . . . ?
N6 C37 C38 C39 -175.4(11) . . . . ?
N6 C42 C43 C44 169.9(13) . . . . ?
N6 C42 C43 C48 -12.9(19) . . . . ?
C1 N1 C9 C4 3.5(15) . . . . ?
C1 N1 C9 C8 -175.8(10) . . . . ?
C1 C2 C3 C4 1.5(17) . . . . ?
C2 C3 C4 C5 179.4(11) . . . . ?
C2 C3 C4 C9 0.5(16) . . . . ?
C3 C4 C5 N2 1.2(17) . . . . ?
C3 C4 C5 C6 178.3(11) . . . . ?
C3 C4 C9 N1 -3.0(16) . . . . ?
C3 C4 C9 C8 176.2(10) . . . . ?
C4 C5 C6 C7 3.4(19) . . . . ?
C5 N2 C10 C11 -178.4(11) . . . . ?
C5 C4 C9 N1 178.0(10) . . . . ?
C5 C4 C9 C8 -2.8(17) . . . . ?
C5 C6 C7 C8 1.7(19) . . . . ?
C6 C7 C8 O1 171.2(11) . . . . ?
C6 C7 C8 C9 -7.0(17) . . . . ?
C7 C8 C9 N1 -173.0(10) . . . . ?
C7 C8 C9 C4 7.7(17) . . . . ?
C9 N1 C1 C2 -1.5(16) . . . . ?
C9 C4 C5 N2 -179.9(10) . . . . ?
C9 C4 C5 C6 -2.8(17) . . . . ?
C10 N2 C5 C4 -155.7(11) . . . . ?
C10 N2 C5 C6 27.3(18) . . . . ?
C10 C11 C12 C13 178.8(13) . . . . ?
C10 C11 C16 C15 -178.7(12) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C12 C11 C16 C15 -1(2) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C15 C16 C11 1(2) . . . . ?
C16 C11 C12 C13 1(2) . . . . ?
C17 N3 C25 C20 4.4(16) . . . . ?
C17 N3 C25 C24 -176.6(11) . . . . ?
C17 C18 C19 C20 3.1(19) . . . . ?
C18 C19 C20 C21 175.7(12) . . . . ?
C18 C19 C20 C25 -0.8(18) . . . . ?
C19 C20 C21 N4 7.6(19) . . . . ?
C19 C20 C21 C22 -178.1(12) . . . . ?
C19 C20 C25 N3 -2.9(17) . . . . ?
C19 C20 C25 C24 178.1(11) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?
C21 N4 C26 C27 -176.5(11) . . . . ?
C21 C20 C25 N3 -179.7(11) . . . . ?
C21 C20 C25 C24 1.3(18) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C22 C23 C24 O2 -175.7(12) . . . . ?
C22 C23 C24 C25 2.5(18) . . . . ?
C23 C24 C25 N3 179.2(10) . . . . ?
C23 C24 C25 C20 -1.8(17) . . . . ?
C25 N3 C17 C18 -2.2(19) . . . . ?
C25 C20 C21 N4 -175.9(11) . . . . ?
C25 C20 C21 C22 -1.5(19) . . . . ?
C26 N4 C21 C20 -146.3(13) . . . . ?
C26 N4 C21 C22 40(2) . . . . ?
C26 C27 C28 C29 -176.5(12) . . . . ?
C26 C27 C32 C31 176.8(13) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C28 C27 C32 C31 0(2) . . . . ?
C28 C29 C30 C31 -2(2) . . . . ?
C29 C30 C31 C32 2(2) . . . . ?
C30 C31 C32 C27 -1(2) . . . . ?
C32 C27 C28 C29 0(2) . . . . ?
C33 N5 C41 C36 0.9(17) . . . . ?
C33 N5 C41 C40 -179.9(10) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C34 C35 C36 C37 -176.0(12) . . . . ?
C34 C35 C36 C41 3.4(19) . . . . ?
C35 C36 C37 N6 -1.6(18) . . . . ?
C35 C36 C37 C38 -179.8(11) . . . . ?
C35 C36 C41 N5 -4.3(17) . . . . ?
C35 C36 C41 C40 176.6(10) . . . . ?
C36 C37 C38 C39 2.7(18) . . . . ?
C37 N6 C42 C43 174.5(11) . . . . ?
C37 C36 C41 N5 175.1(10) . . . . ?
C37 C36 C41 C40 -4.0(17) . . . . ?
C37 C38 C39 C40 -2.9(18) . . . . ?
C38 C39 C40 O3 -179.0(10) . . . . ?
C38 C39 C40 C41 -0.4(16) . . . . ?
C39 C40 C41 N5 -175.4(10) . . . . ?
C39 C40 C41 C36 3.8(16) . . . . ?
C41 N5 C33 C34 3.5(18) . . . . ?
C41 C36 C37 N6 179.0(11) . . . . ?
C41 C36 C37 C38 0.8(17) . . . . ?
C42 N6 C37 C36 140.4(12) . . . . ?
C42 N6 C37 C38 -41.6(18) . . . . ?
C42 C43 C44 C45 -177.1(13) . . . . ?
C42 C43 C48 C47 178.5(12) . . . . ?
C43 C44 C45 C46 -4(3) . . . . ?
C44 C43 C48 C47 -4(2) . . . . ?
C44 C45 C46 C47 2(2) . . . . ?
C45 C46 C47 C48 0(2) . . . . ?
C46 C47 C48 C43 2(2) . . . . ?
C48 C43 C44 C45 6(2) . . . . ?
C49 C50 C51 C52 -178.7(12) . . . . ?
C50 C51 C52 O5 -3(2) . . . . ?
C50 C51 C52 C53 177.1(11) . . . . ?
C54 C55 C56 C57 -178.0(13) . . . . ?
C55 C56 C57 O7 5(2) . . . . ?
C55 C56 C57 C58 -172.8(13) . . . . ?
Cl1 Cl2 C59 Cl1 10(4) 2_755 . . . ?
Cl1 Cl2 C59 Cl2 1(6) 2_755 . . 2_755 ?
Cl1 Cl2 C59 C59 -152(11) 2_755 . . 2_755 ?
Cl2 Cl1 C59 Cl2 -145(11) 2_755 . . . ?
Cl2 Cl1 C59 C59 -137(17) 2_755 . . 2_755 ?
Cl2 Cl2 C59 Cl1 9(3) 2_755 . . . ?
Cl2 Cl2 C59 C59 -153(17) 2_755 . . 2_755 ?
C59 Cl2 C59 Cl1 162(14) 2_755 . . . ?
C59 Cl2 C59 Cl2 153(17) 2_755 . . 2_755 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1491593'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-03-10 downloaded from the CCDC.
;
_audit_creation_date             2017-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C116 H96 Ho4 N12 O16, C2 H3 N, 0.25(C2 Cl4)'
_chemical_formula_sum            'C118.50 H99 Cl Ho4 N13 O16'
_chemical_formula_weight         2656.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.518(6)
_cell_length_b                   14.610(2)
_cell_length_c                   28.148(5)
_cell_angle_alpha                90
_cell_angle_beta                 118.193(3)
_cell_angle_gamma                90
_cell_volume                     11061(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16036
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    2.925
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5256
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46472
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         3.029
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8883
_reflns_number_total             9714
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.166
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         9714
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+51.4487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0827
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-Cl2
 2.8 with sigma of 0.01
 C59-Cl1 = C59-Cl2
 1.78 with sigma of 0.01
 C61-N7
 2.66 with sigma of 0.01
 C60-C61
 1.54 with sigma of 0.01
 C60-N7
 1.12 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C59: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C61) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: N7(0.5) C60(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) Cl1(0.25)
 Cl2(0.25) C59(0.25)
5.a Ternary CH refined with riding coordinates:
 O8(H8)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C38(H38), C39(H39), C42(H42), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C51(H51), C56(H56)
5.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C58(H58A,H58B,
 H58C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 1.00744(2) 0.36996(2) 0.00755(2) 0.02367(7) Uani 1 1 d . . . . .
Ho2 Ho 0.90093(2) 0.46698(2) 0.00572(2) 0.02500(7) Uani 1 1 d . . . . .
O1 O 1.09188(10) 0.39674(19) 0.03725(11) 0.0272(6) Uani 1 1 d . . . . .
O2 O 0.94839(10) 0.3314(2) 0.03803(11) 0.0309(6) Uani 1 1 d . . . . .
O3 O 0.92408(10) 0.4067(2) -0.05707(11) 0.0288(6) Uani 1 1 d . . . . .
O4 O 1.00895(11) 0.3100(2) -0.06788(11) 0.0332(7) Uani 1 1 d . . . . .
O5 O 1.03116(11) 0.2193(2) 0.02692(12) 0.0345(7) Uani 1 1 d . . . . .
O6 O 0.93080(10) 0.4984(2) 0.09642(11) 0.0340(7) Uani 1 1 d . . . . .
O7 O 0.84045(10) 0.5524(2) 0.00995(11) 0.0323(7) Uani 1 1 d . . . . .
O8 O 0.98324(9) 0.50286(18) 0.03662(10) 0.0247(6) Uani 1 1 d . . . . .
H8 H 1.0015 0.5099 0.0767 0.030 Uiso 1 1 calc R . . . .
N1 N 1.05879(12) 0.3718(2) 0.10976(13) 0.0273(7) Uani 1 1 d . . . . .
N2 N 1.22894(13) 0.3302(3) 0.25335(14) 0.0374(9) Uani 1 1 d . . . . .
N3 N 0.85991(13) 0.3470(3) 0.03610(14) 0.0342(8) Uani 1 1 d . . . . .
N4 N 0.87702(16) 0.0399(3) 0.11003(17) 0.0447(10) Uani 1 1 d . . . . .
N5 N 0.82793(12) 0.4311(3) -0.08388(14) 0.0321(8) Uani 1 1 d . . . . .
N6 N 0.78093(13) 0.4118(3) -0.27477(14) 0.0352(8) Uani 1 1 d . . . . .
C1 C 1.04296(16) 0.3706(3) 0.14611(17) 0.0325(9) Uani 1 1 d . . . . .
H1 H 1.0083 0.3765 0.1341 0.039 Uiso 1 1 calc R . . . .
C2 C 1.07473(17) 0.3611(3) 0.20146(18) 0.0368(10) Uani 1 1 d . . . . .
H2 H 1.0618 0.3620 0.2262 0.044 Uiso 1 1 calc R . . . .
C3 C 1.12491(16) 0.3505(3) 0.21965(17) 0.0331(9) Uani 1 1 d . . . . .
H3 H 1.1468 0.3425 0.2570 0.040 Uiso 1 1 calc R . . . .
C4 C 1.14364(16) 0.3516(3) 0.18263(16) 0.0304(9) Uani 1 1 d . . . . .
C5 C 1.19481(16) 0.3413(3) 0.19752(17) 0.0347(10) Uani 1 1 d . . . . .
C6 C 1.20830(16) 0.3405(4) 0.15726(18) 0.0398(11) Uani 1 1 d . . . . .
H6 H 1.2421 0.3296 0.1667 0.048 Uiso 1 1 calc R . . . .
C7 C 1.17416(16) 0.3553(3) 0.10288(18) 0.0354(10) Uani 1 1 d . . . . .
H7 H 1.1853 0.3537 0.0765 0.043 Uiso 1 1 calc R . . . .
C8 C 1.12482(15) 0.3720(3) 0.08717(16) 0.0282(9) Uani 1 1 d . . . . .
C9 C 1.10881(15) 0.3648(3) 0.12737(16) 0.0286(9) Uani 1 1 d . . . . .
C10 C 1.27346(17) 0.3532(3) 0.26945(19) 0.0418(11) Uani 1 1 d . . . . .
H10 H 1.2820 0.3788 0.2439 0.050 Uiso 1 1 calc R . . . .
C11 C 1.31291(17) 0.3431(3) 0.32490(18) 0.0396(11) Uani 1 1 d . . . . .
C12 C 1.36189(19) 0.3681(4) 0.3361(2) 0.0538(14) Uani 1 1 d . . . . .
H12 H 1.3680 0.3909 0.3082 0.065 Uiso 1 1 calc R . . . .
C13 C 1.4006(2) 0.3589(4) 0.3880(2) 0.0604(16) Uani 1 1 d . . . . .
H13 H 1.4336 0.3735 0.3955 0.073 Uiso 1 1 calc R . . . .
C14 C 1.3917(2) 0.3293(4) 0.4281(2) 0.0626(17) Uani 1 1 d . . . . .
H14 H 1.4183 0.3248 0.4638 0.075 Uiso 1 1 calc R . . . .
C15 C 1.3446(2) 0.3058(4) 0.4179(2) 0.0650(17) Uani 1 1 d . . . . .
H15 H 1.3390 0.2846 0.4465 0.078 Uiso 1 1 calc R . . . .
C16 C 1.3050(2) 0.3127(4) 0.3663(2) 0.0512(13) Uani 1 1 d . . . . .
H16 H 1.2724 0.2963 0.3597 0.061 Uiso 1 1 calc R . . . .
C17 C 0.81782(17) 0.3556(4) 0.03805(19) 0.0412(11) Uani 1 1 d . . . . .
H17 H 0.8001 0.4116 0.0262 0.049 Uiso 1 1 calc R . . . .
C18 C 0.79776(18) 0.2862(4) 0.05680(19) 0.0439(12) Uani 1 1 d . . . . .
H18 H 0.7671 0.2955 0.0571 0.053 Uiso 1 1 calc R . . . .
C19 C 0.82249(17) 0.2067(4) 0.07429(19) 0.0427(11) Uani 1 1 d . . . . .
H19 H 0.8090 0.1590 0.0864 0.051 Uiso 1 1 calc R . . . .
C20 C 0.86884(17) 0.1941(3) 0.07469(18) 0.0389(10) Uani 1 1 d . . . . .
C21 C 0.89822(19) 0.1138(3) 0.09493(19) 0.0418(11) Uani 1 1 d . . . . .
C22 C 0.94395(19) 0.1097(3) 0.0961(2) 0.0433(11) Uani 1 1 d . . . . .
H22 H 0.9634 0.0557 0.1091 0.052 Uiso 1 1 calc R . . . .
C23 C 0.96236(18) 0.1830(3) 0.07858(19) 0.0380(10) Uani 1 1 d . . . . .
H23 H 0.9945 0.1789 0.0813 0.046 Uiso 1 1 calc R . . . .
C24 C 0.93391(16) 0.2620(3) 0.05712(17) 0.0328(9) Uani 1 1 d . . . . .
C25 C 0.88678(16) 0.2675(3) 0.05626(17) 0.0353(10) Uani 1 1 d . . . . .
C26 C 0.9045(2) -0.0109(3) 0.1492(2) 0.0434(11) Uani 1 1 d . . . . .
H26 H 0.9390 0.0026 0.1696 0.052 Uiso 1 1 calc R . . . .
C27 C 0.88387(18) -0.0908(3) 0.1638(2) 0.0405(11) Uani 1 1 d . . . . .
C28 C 0.83619(19) -0.1214(3) 0.1287(2) 0.0422(11) Uani 1 1 d . . . . .
H28 H 0.8173 -0.0923 0.0948 0.051 Uiso 1 1 calc R . . . .
C29 C 0.8166(2) -0.1939(4) 0.1435(2) 0.0479(12) Uani 1 1 d . . . . .
H29 H 0.7842 -0.2156 0.1195 0.058 Uiso 1 1 calc R . . . .
C30 C 0.8435(2) -0.2353(4) 0.1930(2) 0.0522(13) Uani 1 1 d . . . . .
H30 H 0.8292 -0.2836 0.2037 0.063 Uiso 1 1 calc R . . . .
C31 C 0.8907(2) -0.2069(4) 0.2266(2) 0.0568(14) Uani 1 1 d . . . . .
H31 H 0.9095 -0.2370 0.2602 0.068 Uiso 1 1 calc R . . . .
C32 C 0.9113(2) -0.1352(4) 0.2126(2) 0.0497(13) Uani 1 1 d . . . . .
H32 H 0.9443 -0.1161 0.2362 0.060 Uiso 1 1 calc R . . . .
C33 C 0.78045(16) 0.4389(4) -0.09724(18) 0.0403(11) Uani 1 1 d . . . . .
H33 H 0.7719 0.4490 -0.0693 0.048 Uiso 1 1 calc R . . . .
C34 C 0.74199(16) 0.4332(4) -0.15030(18) 0.0441(12) Uani 1 1 d . . . . .
H34 H 0.7083 0.4359 -0.1577 0.053 Uiso 1 1 calc R . . . .
C35 C 0.75353(16) 0.4239(4) -0.19116(18) 0.0398(11) Uani 1 1 d . . . . .
H35 H 0.7278 0.4213 -0.2274 0.048 Uiso 1 1 calc R . . . .
C36 C 0.80378(16) 0.4181(3) -0.17973(17) 0.0327(9) Uani 1 1 d . . . . .
C37 C 0.81882(15) 0.4140(3) -0.22060(17) 0.0323(9) Uani 1 1 d . . . . .
C38 C 0.86896(16) 0.4073(3) -0.20469(17) 0.0323(9) Uani 1 1 d . . . . .
H38 H 0.8795 0.4058 -0.2315 0.039 Uiso 1 1 calc R . . . .
C39 C 0.90527(15) 0.4026(3) -0.14988(17) 0.0310(9) Uani 1 1 d . . . . .
H39 H 0.9392 0.3949 -0.1409 0.037 Uiso 1 1 calc R . . . .
C40 C 0.89236(14) 0.4090(3) -0.10913(16) 0.0269(8) Uani 1 1 d . . . . .
C41 C 0.84018(15) 0.4190(3) -0.12500(16) 0.0299(9) Uani 1 1 d . . . . .
C42 C 0.78614(17) 0.4560(3) -0.31044(18) 0.0359(10) Uani 1 1 d . . . . .
H42 H 0.8144 0.4942 -0.2999 0.043 Uiso 1 1 calc R . . . .
C43 C 0.74921(17) 0.4498(3) -0.36833(17) 0.0364(10) Uani 1 1 d . . . . .
C44 C 0.7504(2) 0.5114(4) -0.4051(2) 0.0490(12) Uani 1 1 d . . . . .
H44 H 0.7758 0.5564 -0.3933 0.059 Uiso 1 1 calc R . . . .
C45 C 0.7144(2) 0.5080(4) -0.4596(2) 0.0545(14) Uani 1 1 d . . . . .
H45 H 0.7146 0.5521 -0.4843 0.065 Uiso 1 1 calc R . . . .
C46 C 0.67899(19) 0.4404(4) -0.4769(2) 0.0513(13) Uani 1 1 d . . . . .
H46 H 0.6550 0.4373 -0.5139 0.062 Uiso 1 1 calc R . . . .
C47 C 0.67791(18) 0.3774(4) -0.4414(2) 0.0472(12) Uani 1 1 d . . . . .
H47 H 0.6535 0.3305 -0.4539 0.057 Uiso 1 1 calc R . . . .
C48 C 0.71264(17) 0.3823(4) -0.38720(18) 0.0408(11) Uani 1 1 d . . . . .
H48 H 0.7114 0.3391 -0.3626 0.049 Uiso 1 1 calc R . . . .
C49 C 1.0218(2) 0.2315(4) -0.1342(2) 0.0552(14) Uani 1 1 d . . . . .
H49A H 1.0022 0.2827 -0.1566 0.083 Uiso 1 1 calc GR . . . .
H49B H 1.0067 0.1736 -0.1519 0.083 Uiso 1 1 calc GR . . . .
H49C H 1.0558 0.2352 -0.1293 0.083 Uiso 1 1 calc GR . . . .
C50 C 1.02319(16) 0.2359(3) -0.07993(19) 0.0372(10) Uani 1 1 d . . . . .
C51 C 1.03951(17) 0.1591(3) -0.0464(2) 0.0417(11) Uani 1 1 d . . . . .
H51 H 1.0497 0.1070 -0.0589 0.050 Uiso 1 1 calc R . . . .
C52 C 1.04170(16) 0.1541(3) 0.0040(2) 0.0378(10) Uani 1 1 d . . . . .
C53 C 1.0574(2) 0.0649(4) 0.0348(3) 0.0557(14) Uani 1 1 d . . . . .
H53A H 1.0903 0.0723 0.0661 0.084 Uiso 1 1 calc GR . . . .
H53B H 1.0588 0.0168 0.0113 0.084 Uiso 1 1 calc GR . . . .
H53C H 1.0333 0.0479 0.0470 0.084 Uiso 1 1 calc GR . . . .
C54 C 0.9467(2) 0.5420(5) 0.1843(2) 0.070(2) Uani 1 1 d . . . . .
H54A H 0.9488 0.4793 0.1976 0.105 Uiso 1 1 calc GR . . . .
H54B H 0.9318 0.5818 0.2008 0.105 Uiso 1 1 calc GR . . . .
H54C H 0.9802 0.5641 0.1938 0.105 Uiso 1 1 calc GR . . . .
C55 C 0.91476(18) 0.5432(4) 0.12334(18) 0.0425(11) Uani 1 1 d . . . . .
C56 C 0.87029(18) 0.5931(4) 0.10128(19) 0.0476(13) Uani 1 1 d . . . . .
H56 H 0.8622 0.6254 0.1254 0.057 Uiso 1 1 calc R . . . .
C57 C 0.83711(16) 0.5985(3) 0.04637(18) 0.0373(10) Uani 1 1 d . . . . .
C58 C 0.7938(2) 0.6637(4) 0.0272(2) 0.0513(13) Uani 1 1 d . . . . .
H58A H 0.7655 0.6384 -0.0048 0.077 Uiso 1 1 calc GR . . . .
H58B H 0.8033 0.7227 0.0181 0.077 Uiso 1 1 calc GR . . . .
H58C H 0.7846 0.6725 0.0558 0.077 Uiso 1 1 calc GR . . . .
N7 N 1.1260(3) 0.1208(6) 0.1772(4) 0.055(2) Uani 0.5 1 d D U P . .
C60 C 1.0986(4) 0.0925(9) 0.1912(6) 0.072(3) Uani 0.5 1 d D U P . .
C61 C 1.0585(4) 0.0396(9) 0.1945(6) 0.070(3) Uani 0.5 1 d D U P . .
H61A H 1.0523 -0.0171 0.1736 0.104 Uiso 0.5 1 calc GR . P . .
H61B H 1.0280 0.0763 0.1797 0.104 Uiso 0.5 1 calc GR . P . .
H61C H 1.0687 0.0247 0.2322 0.104 Uiso 0.5 1 calc GR . P . .
Cl1 Cl 0.95509(16) 0.2975(3) 0.19247(17) 0.0394(10) Uani 0.25 1 d D U P . .
Cl2 Cl 1.0357(2) 0.2398(5) 0.2913(2) 0.0650(15) Uani 0.25 1 d D U P . .
C59 C 0.9871(5) 0.1974(8) 0.2293(5) 0.042(4) Uani 0.25 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 Ho1 3.8266(6) 5_765 ?
Ho1 Ho2 3.5243(6) . ?
Ho1 Ho2 3.8237(5) 5_765 ?
Ho1 O1 2.336(3) . ?
Ho1 O2 2.401(3) . ?
Ho1 O3 2.387(3) . ?
Ho1 O4 2.317(3) . ?
Ho1 O5 2.301(3) . ?
Ho1 O8 2.326(3) 5_765 ?
Ho1 O8 2.357(3) . ?
Ho1 N1 2.544(3) . ?
Ho2 Ho1 3.8238(5) 5_765 ?
Ho2 O1 2.393(3) 5_765 ?
Ho2 O2 2.368(3) . ?
Ho2 O3 2.362(3) . ?
Ho2 O6 2.315(3) . ?
Ho2 O7 2.277(3) . ?
Ho2 O8 2.297(3) . ?
Ho2 N3 2.527(4) . ?
Ho2 N5 2.508(3) . ?
O1 Ho2 2.393(3) 5_765 ?
O1 C8 1.334(5) . ?
O2 C24 1.318(5) . ?
O3 C40 1.321(5) . ?
O4 C50 1.271(5) . ?
O5 C52 1.274(5) . ?
O6 C55 1.262(6) . ?
O7 C57 1.271(5) . ?
O8 Ho1 2.326(3) 5_765 ?
O8 H8 1.0000 . ?
N1 C1 1.322(5) . ?
N1 C9 1.368(5) . ?
N2 C5 1.426(5) . ?
N2 C10 1.258(6) . ?
N3 C17 1.318(6) . ?
N3 C25 1.379(6) . ?
N4 C21 1.423(6) . ?
N4 C26 1.264(6) . ?
N5 C33 1.319(6) . ?
N5 C41 1.386(5) . ?
N6 C37 1.413(5) . ?
N6 C42 1.266(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.400(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(6) . ?
C4 C5 1.421(6) . ?
C4 C9 1.423(6) . ?
C5 C6 1.377(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(6) . ?
C8 C9 1.433(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.460(6) . ?
C11 C12 1.422(7) . ?
C11 C16 1.373(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.351(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.410(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.345(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.421(7) . ?
C20 C21 1.421(7) . ?
C20 C25 1.410(6) . ?
C21 C22 1.382(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.403(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(6) . ?
C24 C25 1.429(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.473(7) . ?
C27 C28 1.390(7) . ?
C27 C32 1.387(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.361(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.400(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.360(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.413(6) . ?
C36 C37 1.427(6) . ?
C36 C41 1.411(6) . ?
C37 C38 1.380(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.413(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(6) . ?
C40 C41 1.444(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.483(6) . ?
C43 C44 1.384(7) . ?
C43 C48 1.392(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.404(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.372(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.371(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(7) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.510(7) . ?
C50 C51 1.397(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(7) . ?
C52 C53 1.513(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C55 1.521(7) . ?
C55 C56 1.401(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.394(6) . ?
C57 C58 1.506(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N7 C60 1.158(8) . ?
C60 C61 1.486(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
Cl1 Cl2 0.937(7) 2_755 ?
Cl1 C59 1.793(9) . ?
Cl2 Cl1 0.937(7) 2_755 ?
Cl2 Cl2 2.317(11) 2_755 ?
Cl2 C59 1.784(9) . ?
Cl2 C59 0.908(11) 2_755 ?
C59 Cl2 0.908(11) 2_755 ?
C59 C59 1.05(2) 2_755 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ho2 Ho1 Ho1 54.859(9) 5_765 5_765 ?
Ho2 Ho1 Ho1 62.529(7) . 5_765 ?
Ho2 Ho1 Ho2 117.389(12) . 5_765 ?
O1 Ho1 Ho1 85.78(7) . 5_765 ?
O1 Ho1 Ho2 36.55(7) . 5_765 ?
O1 Ho1 Ho2 142.35(7) . . ?
O1 Ho1 O2 143.02(9) . . ?
O1 Ho1 O3 146.48(10) . . ?
O1 Ho1 O8 102.20(9) . . ?
O1 Ho1 N1 66.90(10) . . ?
O2 Ho1 Ho1 101.72(7) . 5_765 ?
O2 Ho1 Ho2 152.67(7) . 5_765 ?
O2 Ho1 Ho2 41.99(7) . . ?
O2 Ho1 N1 76.32(10) . . ?
O3 Ho1 Ho1 70.39(7) . 5_765 ?
O3 Ho1 Ho2 110.56(7) . 5_765 ?
O3 Ho1 Ho2 41.81(7) . . ?
O3 Ho1 O2 67.36(10) . . ?
O3 Ho1 N1 136.43(10) . . ?
O4 Ho1 Ho1 109.05(7) . 5_765 ?
O4 Ho1 Ho2 79.28(8) . 5_765 ?
O4 Ho1 Ho2 123.79(7) . . ?
O4 Ho1 O1 83.99(10) . . ?
O4 Ho1 O2 125.58(10) . . ?
O4 Ho1 O3 82.08(10) . . ?
O4 Ho1 O8 140.76(10) . . ?
O4 Ho1 O8 75.64(10) . 5_765 ?
O4 Ho1 N1 140.52(10) . . ?
O5 Ho1 Ho1 169.70(7) . 5_765 ?
O5 Ho1 Ho2 124.96(7) . . ?
O5 Ho1 Ho2 117.17(7) . 5_765 ?
O5 Ho1 O1 84.56(10) . . ?
O5 Ho1 O2 84.02(10) . . ?
O5 Ho1 O3 119.88(10) . . ?
O5 Ho1 O4 73.46(11) . . ?
O5 Ho1 O8 145.17(10) . . ?
O5 Ho1 O8 141.87(10) . 5_765 ?
O5 Ho1 N1 77.60(10) . . ?
O8 Ho1 Ho1 34.95(7) . 5_765 ?
O8 Ho1 Ho1 35.48(7) 5_765 5_765 ?
O8 Ho1 Ho2 33.97(6) 5_765 5_765 ?
O8 Ho1 Ho2 40.15(6) . . ?
O8 Ho1 Ho2 83.35(7) . 5_765 ?
O8 Ho1 Ho2 90.90(6) 5_765 . ?
O8 Ho1 O1 70.43(9) 5_765 . ?
O8 Ho1 O2 132.88(9) 5_765 . ?
O8 Ho1 O2 70.01(10) . . ?
O8 Ho1 O3 71.55(9) . . ?
O8 Ho1 O3 76.63(9) 5_765 . ?
O8 Ho1 O8 70.43(11) 5_765 . ?
O8 Ho1 N1 74.06(10) . . ?
O8 Ho1 N1 115.50(10) 5_765 . ?
N1 Ho1 Ho1 95.31(7) . 5_765 ?
N1 Ho1 Ho2 94.78(8) . . ?
N1 Ho1 Ho2 90.91(8) . 5_765 ?
Ho1 Ho2 Ho1 62.611(13) . 5_765 ?
O1 Ho2 Ho1 92.16(6) 5_765 . ?
O1 Ho2 Ho1 35.54(6) 5_765 5_765 ?
O1 Ho2 N3 157.95(11) 5_765 . ?
O1 Ho2 N5 85.16(11) 5_765 . ?
O2 Ho2 Ho1 42.71(7) . . ?
O2 Ho2 Ho1 102.47(7) . 5_765 ?
O2 Ho2 O1 134.82(9) . 5_765 ?
O2 Ho2 N3 66.44(11) . . ?
O2 Ho2 N5 107.63(11) . . ?
O3 Ho2 Ho1 70.63(7) . 5_765 ?
O3 Ho2 Ho1 42.35(6) . . ?
O3 Ho2 O1 78.52(10) . 5_765 ?
O3 Ho2 O2 68.30(10) . . ?
O3 Ho2 N3 111.43(11) . . ?
O3 Ho2 N5 66.87(10) . . ?
O6 Ho2 Ho1 93.38(8) . 5_765 ?
O6 Ho2 Ho1 100.59(7) . . ?
O6 Ho2 O1 108.06(10) . 5_765 ?
O6 Ho2 O2 83.79(10) . . ?
O6 Ho2 O3 142.94(9) . . ?
O6 Ho2 N3 76.38(11) . . ?
O6 Ho2 N5 148.23(11) . . ?
O7 Ho2 Ho1 108.18(8) . 5_765 ?
O7 Ho2 Ho1 169.88(8) . . ?
O7 Ho2 O1 80.84(10) . 5_765 ?
O7 Ho2 O2 143.35(10) . . ?
O7 Ho2 O3 141.25(9) . . ?
O7 Ho2 O6 74.94(10) . . ?
O7 Ho2 O8 128.58(10) . . ?
O7 Ho2 N3 79.58(12) . . ?
O7 Ho2 N5 79.06(11) . . ?
O8 Ho2 Ho1 34.46(6) . 5_765 ?
O8 Ho2 Ho1 41.42(7) . . ?
O8 Ho2 O1 69.91(9) . 5_765 ?
O8 Ho2 O2 71.61(9) . . ?
O8 Ho2 O3 73.04(9) . . ?
O8 Ho2 O6 75.34(10) . . ?
O8 Ho2 N3 131.17(10) . . ?
O8 Ho2 N5 136.17(10) . . ?
N3 Ho2 Ho1 108.48(9) . . ?
N3 Ho2 Ho1 165.36(8) . 5_765 ?
N5 Ho2 Ho1 112.04(8) . 5_765 ?
N5 Ho2 Ho1 107.79(8) . . ?
N5 Ho2 N3 81.28(12) . . ?
Ho1 O1 Ho2 107.91(10) . 5_765 ?
C8 O1 Ho1 119.1(2) . . ?
C8 O1 Ho2 123.6(2) . 5_765 ?
Ho2 O2 Ho1 95.30(10) . . ?
C24 O2 Ho1 141.2(3) . . ?
C24 O2 Ho2 122.6(3) . . ?
Ho2 O3 Ho1 95.83(10) . . ?
C40 O3 Ho1 144.1(3) . . ?
C40 O3 Ho2 120.0(2) . . ?
C50 O4 Ho1 136.4(3) . . ?
C52 O5 Ho1 136.2(3) . . ?
C55 O6 Ho2 134.7(3) . . ?
C57 O7 Ho2 135.1(3) . . ?
Ho1 O8 Ho1 109.57(11) 5_765 . ?
Ho1 O8 H8 112.2 . . ?
Ho1 O8 H8 112.2 5_765 . ?
Ho2 O8 Ho1 98.42(10) . . ?
Ho2 O8 Ho1 111.58(10) . 5_765 ?
Ho2 O8 H8 112.2 . . ?
C1 N1 Ho1 128.3(3) . . ?
C1 N1 C9 118.2(4) . . ?
C9 N1 Ho1 113.2(3) . . ?
C10 N2 C5 118.0(4) . . ?
C17 N3 Ho2 126.6(3) . . ?
C17 N3 C25 117.8(4) . . ?
C25 N3 Ho2 115.5(3) . . ?
C26 N4 C21 119.9(4) . . ?
C33 N5 Ho2 127.1(3) . . ?
C33 N5 C41 117.8(4) . . ?
C41 N5 Ho2 113.9(2) . . ?
C42 N6 C37 119.9(4) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(4) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 123.7(4) . . ?
C3 C4 C9 117.2(4) . . ?
C5 C4 C9 119.1(4) . . ?
C4 C5 N2 117.8(4) . . ?
C6 C5 N2 124.0(4) . . ?
C6 C5 C4 118.2(4) . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.7(4) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.5 . . ?
O1 C8 C7 123.5(4) . . ?
O1 C8 C9 118.9(4) . . ?
C7 C8 C9 117.6(4) . . ?
N1 C9 C4 122.4(4) . . ?
N1 C9 C8 116.5(4) . . ?
C4 C9 C8 121.1(4) . . ?
N2 C10 H10 117.9 . . ?
N2 C10 C11 124.3(5) . . ?
C11 C10 H10 117.9 . . ?
C12 C11 C10 117.4(5) . . ?
C16 C11 C10 123.6(5) . . ?
C16 C11 C12 118.9(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.5(6) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(6) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(5) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(6) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 119.8(6) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N3 C17 H17 118.3 . . ?
N3 C17 C18 123.4(5) . . ?
C18 C17 H17 118.3 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(5) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 123.2(4) . . ?
C25 C20 C19 117.2(4) . . ?
C25 C20 C21 119.6(4) . . ?
C20 C21 N4 117.1(4) . . ?
C22 C21 N4 123.8(5) . . ?
C22 C21 C20 119.0(4) . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.7(5) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
O2 C24 C23 123.5(4) . . ?
O2 C24 C25 118.6(4) . . ?
C23 C24 C25 117.9(4) . . ?
N3 C25 C20 122.2(4) . . ?
N3 C25 C24 116.9(4) . . ?
C20 C25 C24 120.9(4) . . ?
N4 C26 H26 119.6 . . ?
N4 C26 C27 120.9(5) . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.9(5) . . ?
C32 C27 C26 120.6(5) . . ?
C32 C27 C28 119.5(5) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.5(5) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.7(5) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 C27 119.9(5) . . ?
C31 C32 H32 120.1 . . ?
N5 C33 H33 118.2 . . ?
N5 C33 C34 123.6(4) . . ?
C34 C33 H33 118.2 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.1(4) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 123.1(4) . . ?
C41 C36 C35 117.3(4) . . ?
C41 C36 C37 119.6(4) . . ?
N6 C37 C36 117.4(4) . . ?
C38 C37 N6 124.4(4) . . ?
C38 C37 C36 118.1(4) . . ?
C37 C38 H38 118.8 . . ?
C37 C38 C39 122.3(4) . . ?
C39 C38 H38 118.8 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.3(4) . . ?
C40 C39 H39 119.4 . . ?
O3 C40 C39 124.9(4) . . ?
O3 C40 C41 117.9(4) . . ?
C39 C40 C41 117.1(4) . . ?
N5 C41 C36 121.9(4) . . ?
N5 C41 C40 116.6(3) . . ?
C36 C41 C40 121.4(4) . . ?
N6 C42 H42 119.2 . . ?
N6 C42 C43 121.7(4) . . ?
C43 C42 H42 119.2 . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 C48 118.3(4) . . ?
C48 C43 C42 121.3(4) . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.7(5) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.5(5) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.7(5) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.8(5) . . ?
C48 C47 H47 120.1 . . ?
C43 C48 H48 119.5 . . ?
C47 C48 C43 120.9(5) . . ?
C47 C48 H48 119.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
O4 C50 C49 117.2(4) . . ?
O4 C50 C51 124.2(4) . . ?
C51 C50 C49 118.6(4) . . ?
C50 C51 H51 117.9 . . ?
C52 C51 C50 124.1(4) . . ?
C52 C51 H51 117.9 . . ?
O5 C52 C51 125.2(4) . . ?
O5 C52 C53 116.1(5) . . ?
C51 C52 C53 118.7(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
O6 C55 C54 116.6(4) . . ?
O6 C55 C56 124.9(4) . . ?
C56 C55 C54 118.4(4) . . ?
C55 C56 H56 117.8 . . ?
C57 C56 C55 124.4(4) . . ?
C57 C56 H56 117.8 . . ?
O7 C57 C56 124.8(4) . . ?
O7 C57 C58 116.0(4) . . ?
C56 C57 C58 119.2(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N7 C60 C61 162.9(14) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Cl2 Cl1 C59 13.5(7) 2_755 . ?
Cl1 Cl2 Cl2 114.4(5) 2_755 2_755 ?
Cl1 Cl2 C59 135.2(7) 2_755 . ?
C59 Cl2 Cl1 152.6(13) 2_755 2_755 ?
C59 Cl2 Cl2 20.9(4) . 2_755 ?
C59 Cl2 Cl2 44.4(8) 2_755 2_755 ?
C59 Cl2 C59 26.7(11) 2_755 . ?
Cl2 C59 Cl1 13.9(7) 2_755 . ?
Cl2 C59 Cl1 104.8(6) . . ?
Cl2 C59 Cl2 114.8(11) 2_755 . ?
Cl2 C59 C59 130.6(16) 2_755 2_755 ?
C59 C59 Cl1 123.8(6) 2_755 . ?
C59 C59 Cl2 22.7(7) 2_755 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O1 C8 C7 157.2(3) . . . . ?
Ho1 O1 C8 C9 -24.7(5) . . . . ?
Ho1 O2 C24 C23 17.0(7) . . . . ?
Ho1 O2 C24 C25 -163.4(3) . . . . ?
Ho1 O3 C40 C39 -14.6(7) . . . . ?
Ho1 O3 C40 C41 165.5(3) . . . . ?
Ho1 O4 C50 C49 -173.2(3) . . . . ?
Ho1 O4 C50 C51 7.2(7) . . . . ?
Ho1 O5 C52 C51 -2.4(7) . . . . ?
Ho1 O5 C52 C53 178.0(3) . . . . ?
Ho1 N1 C1 C2 172.3(3) . . . . ?
Ho1 N1 C9 C4 -171.0(3) . . . . ?
Ho1 N1 C9 C8 9.4(4) . . . . ?
Ho2 O1 C8 C7 -60.3(5) 5_765 . . . ?
Ho2 O1 C8 C9 117.8(3) 5_765 . . . ?
Ho2 O2 C24 C23 -177.1(3) . . . . ?
Ho2 O2 C24 C25 2.6(5) . . . . ?
Ho2 O3 C40 C39 159.3(3) . . . . ?
Ho2 O3 C40 C41 -20.6(5) . . . . ?
Ho2 O6 C55 C54 177.2(4) . . . . ?
Ho2 O6 C55 C56 -2.8(8) . . . . ?
Ho2 O7 C57 C56 -14.5(8) . . . . ?
Ho2 O7 C57 C58 165.0(3) . . . . ?
Ho2 N3 C17 C18 -178.4(3) . . . . ?
Ho2 N3 C25 C20 -179.8(3) . . . . ?
Ho2 N3 C25 C24 -0.6(5) . . . . ?
Ho2 N5 C33 C34 168.2(4) . . . . ?
Ho2 N5 C41 C36 -166.0(3) . . . . ?
Ho2 N5 C41 C40 12.9(5) . . . . ?
O1 C8 C9 N1 8.6(6) . . . . ?
O1 C8 C9 C4 -170.9(4) . . . . ?
O2 C24 C25 N3 -1.2(6) . . . . ?
O2 C24 C25 C20 178.1(4) . . . . ?
O3 C40 C41 N5 3.9(6) . . . . ?
O3 C40 C41 C36 -177.3(4) . . . . ?
O4 C50 C51 C52 0.7(8) . . . . ?
O6 C55 C56 C57 1.4(9) . . . . ?
N1 C1 C2 C3 -1.4(7) . . . . ?
N2 C5 C6 C7 -177.4(4) . . . . ?
N2 C10 C11 C12 176.8(5) . . . . ?
N2 C10 C11 C16 -4.3(8) . . . . ?
N3 C17 C18 C19 0.7(7) . . . . ?
N4 C21 C22 C23 177.2(5) . . . . ?
N4 C26 C27 C28 12.1(7) . . . . ?
N4 C26 C27 C32 -166.9(5) . . . . ?
N5 C33 C34 C35 -3.6(8) . . . . ?
N6 C37 C38 C39 -174.9(4) . . . . ?
N6 C42 C43 C44 167.4(5) . . . . ?
N6 C42 C43 C48 -12.6(7) . . . . ?
C1 N1 C9 C4 3.3(6) . . . . ?
C1 N1 C9 C8 -176.2(4) . . . . ?
C1 C2 C3 C4 1.6(7) . . . . ?
C2 C3 C4 C5 180.0(4) . . . . ?
C2 C3 C4 C9 0.6(6) . . . . ?
C3 C4 C5 N2 -0.7(7) . . . . ?
C3 C4 C5 C6 177.9(4) . . . . ?
C3 C4 C9 N1 -3.1(6) . . . . ?
C3 C4 C9 C8 176.4(4) . . . . ?
C4 C5 C6 C7 4.2(7) . . . . ?
C5 N2 C10 C11 -177.9(4) . . . . ?
C5 C4 C9 N1 177.5(4) . . . . ?
C5 C4 C9 C8 -3.0(6) . . . . ?
C5 C6 C7 C8 0.4(8) . . . . ?
C6 C7 C8 O1 172.1(4) . . . . ?
C6 C7 C8 C9 -6.1(7) . . . . ?
C7 C8 C9 N1 -173.1(4) . . . . ?
C7 C8 C9 C4 7.4(6) . . . . ?
C9 N1 C1 C2 -1.0(6) . . . . ?
C9 C4 C5 N2 178.7(4) . . . . ?
C9 C4 C5 C6 -2.8(7) . . . . ?
C10 N2 C5 C4 -155.1(4) . . . . ?
C10 N2 C5 C6 26.4(7) . . . . ?
C10 C11 C12 C13 -179.4(5) . . . . ?
C10 C11 C16 C15 -179.5(5) . . . . ?
C11 C12 C13 C14 -2.1(8) . . . . ?
C12 C11 C16 C15 -0.6(8) . . . . ?
C12 C13 C14 C15 1.6(9) . . . . ?
C13 C14 C15 C16 -0.6(9) . . . . ?
C14 C15 C16 C11 0.1(9) . . . . ?
C16 C11 C12 C13 1.6(8) . . . . ?
C17 N3 C25 C20 4.9(6) . . . . ?
C17 N3 C25 C24 -175.9(4) . . . . ?
C17 C18 C19 C20 1.2(7) . . . . ?
C18 C19 C20 C21 176.9(5) . . . . ?
C18 C19 C20 C25 0.0(7) . . . . ?
C19 C20 C21 N4 6.7(7) . . . . ?
C19 C20 C21 C22 -176.8(5) . . . . ?
C19 C20 C25 N3 -3.1(6) . . . . ?
C19 C20 C25 C24 177.7(4) . . . . ?
C20 C21 C22 C23 1.0(8) . . . . ?
C21 N4 C26 C27 -176.7(4) . . . . ?
C21 C20 C25 N3 179.9(4) . . . . ?
C21 C20 C25 C24 0.6(7) . . . . ?
C21 C22 C23 C24 -2.7(8) . . . . ?
C22 C23 C24 O2 -177.1(4) . . . . ?
C22 C23 C24 C25 3.2(7) . . . . ?
C23 C24 C25 N3 178.5(4) . . . . ?
C23 C24 C25 C20 -2.2(6) . . . . ?
C25 N3 C17 C18 -3.6(7) . . . . ?
C25 C20 C21 N4 -176.4(4) . . . . ?
C25 C20 C21 C22 0.0(7) . . . . ?
C26 N4 C21 C20 -146.0(5) . . . . ?
C26 N4 C21 C22 37.7(7) . . . . ?
C26 C27 C28 C29 -177.7(5) . . . . ?
C26 C27 C32 C31 177.0(5) . . . . ?
C27 C28 C29 C30 1.1(8) . . . . ?
C28 C27 C32 C31 -2.1(8) . . . . ?
C28 C29 C30 C31 -2.8(8) . . . . ?
C29 C30 C31 C32 2.2(9) . . . . ?
C30 C31 C32 C27 0.3(9) . . . . ?
C32 C27 C28 C29 1.4(7) . . . . ?
C33 N5 C41 C36 2.2(6) . . . . ?
C33 N5 C41 C40 -178.9(4) . . . . ?
C33 C34 C35 C36 1.3(8) . . . . ?
C34 C35 C36 C37 -176.0(5) . . . . ?
C34 C35 C36 C41 2.3(7) . . . . ?
C35 C36 C37 N6 -2.7(7) . . . . ?
C35 C36 C37 C38 -179.2(4) . . . . ?
C35 C36 C41 N5 -4.2(7) . . . . ?
C35 C36 C41 C40 177.0(4) . . . . ?
C36 C37 C38 C39 1.4(7) . . . . ?
C37 N6 C42 C43 175.0(4) . . . . ?
C37 C36 C41 N5 174.2(4) . . . . ?
C37 C36 C41 C40 -4.6(6) . . . . ?
C37 C38 C39 C40 -3.2(7) . . . . ?
C38 C39 C40 O3 -178.9(4) . . . . ?
C38 C39 C40 C41 1.1(6) . . . . ?
C39 C40 C41 N5 -176.1(4) . . . . ?
C39 C40 C41 C36 2.8(6) . . . . ?
C41 N5 C33 C34 1.8(7) . . . . ?
C41 C36 C37 N6 179.0(4) . . . . ?
C41 C36 C37 C38 2.5(6) . . . . ?
C42 N6 C37 C36 140.9(4) . . . . ?
C42 N6 C37 C38 -42.8(7) . . . . ?
C42 C43 C44 C45 -177.6(5) . . . . ?
C42 C43 C48 C47 179.4(4) . . . . ?
C43 C44 C45 C46 -2.8(9) . . . . ?
C44 C43 C48 C47 -0.6(7) . . . . ?
C44 C45 C46 C47 1.2(9) . . . . ?
C45 C46 C47 C48 0.7(8) . . . . ?
C46 C47 C48 C43 -1.0(8) . . . . ?
C48 C43 C44 C45 2.4(8) . . . . ?
C49 C50 C51 C52 -178.9(5) . . . . ?
C50 C51 C52 O5 -3.0(8) . . . . ?
C50 C51 C52 C53 176.6(5) . . . . ?
C54 C55 C56 C57 -178.7(6) . . . . ?
C55 C56 C57 O7 7.1(9) . . . . ?
C55 C56 C57 C58 -172.4(5) . . . . ?
Cl1 Cl2 C59 Cl1 5.9(17) 2_755 . . . ?
Cl1 Cl2 C59 Cl2 -5(2) 2_755 . . 2_755 ?
Cl1 Cl2 C59 C59 -143(3) 2_755 . . 2_755 ?
Cl2 Cl1 C59 Cl2 -137(3) 2_755 . . . ?
Cl2 Cl1 C59 C59 -123(5) 2_755 . . 2_755 ?
Cl2 Cl2 C59 Cl1 10.4(10) 2_755 . . . ?
Cl2 Cl2 C59 C59 -139(5) 2_755 . . 2_755 ?
C59 Cl2 C59 Cl1 149(4) 2_755 . . . ?
C59 Cl2 C59 Cl2 139(5) 2_755 . . 2_755 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1491595'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-03-10 downloaded from the CCDC.
;
_audit_creation_date             2017-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C116 H96 N12 O16 Tb4, C2 H3 N, 0.25(C2 Cl4)'
_chemical_formula_sum            'C118.50 H99 Cl N13 O16 Tb4'
_chemical_formula_weight         2632.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.677(6)
_cell_length_b                   14.610(3)
_cell_length_c                   28.137(6)
_cell_angle_alpha                90
_cell_angle_beta                 118.34(3)
_cell_angle_gamma                90
_cell_volume                     11099(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8434
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.0154
_cell_measurement_theta_min      1.5084
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    2.612
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5224
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1312
_diffrn_reflns_av_unetI/netI     0.1374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40283
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.508
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5921
_reflns_number_total             9786
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.991
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         9786
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²+25.2178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C61-N7
 2.66 with sigma of 0.01
 C60-C61
 1.54 with sigma of 0.01
 C60-N7
 1.12 with sigma of 0.01
 Cl1-Cl2
 2.8 with sigma of 0.01
 C59-Cl1 = C59-Cl2
 1.78 with sigma of 0.01
 H22-H61A
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C59: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C61) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: N7(0.5) C60(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) Cl1(0.25)
 Cl2(0.25) C59(0.25)
5.a Ternary CH refined with riding coordinates:
 O8(H8)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C38(H38), C39(H39), C42(H42), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C51(H51), C56(H56)
5.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C58(H58A,H58B,
 H58C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 1.00706(2) 0.36825(4) 0.00726(2) 0.03360(19) Uani 1 1 d . . . . .
Tb2 Tb 0.90033(2) 0.46806(4) 0.00602(2) 0.03533(19) Uani 1 1 d . . . . .
O1 O 1.0920(3) 0.3950(5) 0.0374(3) 0.035(2) Uani 1 1 d . . . . .
O2 O 0.9475(3) 0.3309(6) 0.0381(3) 0.037(2) Uani 1 1 d . . . . .
O3 O 0.9233(3) 0.4070(5) -0.0570(3) 0.034(2) Uani 1 1 d . . . . .
O4 O 1.0091(3) 0.3079(6) -0.0682(3) 0.041(2) Uani 1 1 d . . . . .
O5 O 1.0310(3) 0.2164(6) 0.0267(3) 0.042(2) Uani 1 1 d . . . . .
O6 O 0.9306(3) 0.4992(6) 0.0973(3) 0.042(2) Uani 1 1 d . . . . .
O7 O 0.8398(3) 0.5544(6) 0.0111(3) 0.038(2) Uani 1 1 d . . . . .
O8 O 0.9834(3) 0.5026(5) 0.0368(3) 0.034(2) Uani 1 1 d . . . . .
H8 H 1.0018 0.5092 0.0770 0.041 Uiso 1 1 calc R . . . .
N1 N 1.0593(4) 0.3711(6) 0.1105(4) 0.034(2) Uani 1 1 d . . . . .
N2 N 1.2293(4) 0.3298(8) 0.2544(4) 0.046(3) Uani 1 1 d . . . . .
N3 N 0.8590(4) 0.3485(7) 0.0363(4) 0.041(3) Uani 1 1 d . . . . .
N4 N 0.8775(5) 0.0398(8) 0.1102(5) 0.056(3) Uani 1 1 d . . . . .
N5 N 0.8276(4) 0.4312(7) -0.0837(4) 0.040(3) Uani 1 1 d . . . . .
N6 N 0.7811(4) 0.4128(8) -0.2752(4) 0.046(3) Uani 1 1 d . . . . .
C1 C 1.0441(5) 0.3703(9) 0.1470(5) 0.045(3) Uani 1 1 d . . . . .
H1 H 1.0097 0.3781 0.1354 0.054 Uiso 1 1 calc R . . . .
C2 C 1.0759(5) 0.3587(8) 0.2016(5) 0.041(3) Uani 1 1 d . . . . .
H2 H 1.0631 0.3569 0.2263 0.049 Uiso 1 1 calc R . . . .
C3 C 1.1250(5) 0.3499(8) 0.2197(5) 0.039(3) Uani 1 1 d . . . . .
H3 H 1.1467 0.3422 0.2573 0.047 Uiso 1 1 calc R . . . .
C4 C 1.1442(5) 0.3520(8) 0.1831(5) 0.041(3) Uani 1 1 d . . . . .
C5 C 1.1950(5) 0.3421(9) 0.1974(6) 0.044(3) Uani 1 1 d . . . . .
C6 C 1.2085(5) 0.3416(10) 0.1580(6) 0.053(4) Uani 1 1 d . . . . .
H6 H 1.2423 0.3319 0.1675 0.063 Uiso 1 1 calc R . . . .
C7 C 1.1742(5) 0.3549(9) 0.1037(5) 0.046(4) Uani 1 1 d . . . . .
H7 H 1.1851 0.3526 0.0773 0.056 Uiso 1 1 calc R . . . .
C8 C 1.1252(4) 0.3712(9) 0.0880(5) 0.038(3) Uani 1 1 d . . . . .
C9 C 1.1099(5) 0.3644(9) 0.1274(5) 0.043(3) Uani 1 1 d . . . . .
C10 C 1.2728(6) 0.3518(10) 0.2690(5) 0.053(4) Uani 1 1 d . . . . .
H10 H 1.2810 0.3756 0.2428 0.064 Uiso 1 1 calc R . . . .
C11 C 1.3122(5) 0.3428(9) 0.3247(6) 0.053(4) Uani 1 1 d . . . . .
C12 C 1.3613(6) 0.3657(11) 0.3374(7) 0.065(4) Uani 1 1 d . . . . .
H12 H 1.3674 0.3881 0.3094 0.078 Uiso 1 1 calc R . . . .
C13 C 1.4003(6) 0.3567(12) 0.3883(7) 0.073(5) Uani 1 1 d . . . . .
H13 H 1.4331 0.3711 0.3953 0.088 Uiso 1 1 calc R . . . .
C14 C 1.3914(7) 0.3270(11) 0.4286(7) 0.072(5) Uani 1 1 d . . . . .
H14 H 1.4181 0.3208 0.4641 0.087 Uiso 1 1 calc R . . . .
C15 C 1.3439(8) 0.3056(12) 0.4183(6) 0.083(6) Uani 1 1 d . . . . .
H15 H 1.3383 0.2857 0.4471 0.100 Uiso 1 1 calc R . . . .
C16 C 1.3037(6) 0.3128(11) 0.3662(6) 0.066(5) Uani 1 1 d . . . . .
H16 H 1.2712 0.2973 0.3595 0.079 Uiso 1 1 calc R . . . .
C17 C 0.8171(6) 0.3547(11) 0.0381(6) 0.065(5) Uani 1 1 d . . . . .
H17 H 0.7980 0.4090 0.0251 0.078 Uiso 1 1 calc R . . . .
C18 C 0.7992(6) 0.2842(10) 0.0585(6) 0.054(4) Uani 1 1 d . . . . .
H18 H 0.7695 0.2935 0.0606 0.065 Uiso 1 1 calc R . . . .
C19 C 0.8229(6) 0.2058(11) 0.0746(6) 0.059(4) Uani 1 1 d . . . . .
H19 H 0.8091 0.1573 0.0857 0.071 Uiso 1 1 calc R . . . .
C20 C 0.8691(5) 0.1941(11) 0.0753(6) 0.052(4) Uani 1 1 d . . . . .
C21 C 0.8985(6) 0.1138(11) 0.0955(6) 0.060(4) Uani 1 1 d . . . . .
C22 C 0.9444(5) 0.1097(10) 0.0977(5) 0.048(4) Uani 1 1 d . . . . .
H22 H 0.9645 0.0567 0.1118 0.058 Uiso 1 1 calc DR . . . .
C23 C 0.9613(5) 0.1823(9) 0.0794(5) 0.045(3) Uani 1 1 d . . . . .
H23 H 0.9932 0.1772 0.0818 0.054 Uiso 1 1 calc R . . . .
C24 C 0.9348(4) 0.2620(9) 0.0577(5) 0.038(3) Uani 1 1 d . . . . .
C25 C 0.8878(5) 0.2682(9) 0.0571(6) 0.048(4) Uani 1 1 d . . . . .
C26 C 0.9053(6) -0.0113(10) 0.1508(6) 0.054(4) Uani 1 1 d . . . . .
H26 H 0.9395 0.0028 0.1719 0.065 Uiso 1 1 calc R . . . .
C27 C 0.8841(6) -0.0916(10) 0.1644(6) 0.051(4) Uani 1 1 d . . . . .
C28 C 0.8366(6) -0.1195(10) 0.1302(7) 0.059(4) Uani 1 1 d . . . . .
H28 H 0.8179 -0.0881 0.0970 0.071 Uiso 1 1 calc R . . . .
C29 C 0.8150(6) -0.1947(11) 0.1435(7) 0.065(4) Uani 1 1 d . . . . .
H29 H 0.7827 -0.2162 0.1191 0.078 Uiso 1 1 calc R . . . .
C30 C 0.8428(7) -0.2346(11) 0.1931(7) 0.065(5) Uani 1 1 d . . . . .
H30 H 0.8283 -0.2818 0.2041 0.078 Uiso 1 1 calc R . . . .
C31 C 0.8907(6) -0.2090(10) 0.2273(7) 0.065(5) Uani 1 1 d . . . . .
H31 H 0.9095 -0.2409 0.2603 0.079 Uiso 1 1 calc R . . . .
C32 C 0.9120(6) -0.1350(11) 0.2133(6) 0.064(5) Uani 1 1 d . . . . .
H32 H 0.9449 -0.1155 0.2370 0.077 Uiso 1 1 calc R . . . .
C33 C 0.7807(5) 0.4397(9) -0.0980(6) 0.048(4) Uani 1 1 d . . . . .
H33 H 0.7718 0.4518 -0.0706 0.058 Uiso 1 1 calc R . . . .
C34 C 0.7422(5) 0.4321(11) -0.1520(5) 0.059(4) Uani 1 1 d . . . . .
H34 H 0.7085 0.4342 -0.1598 0.070 Uiso 1 1 calc R . . . .
C35 C 0.7541(5) 0.4219(11) -0.1922(6) 0.055(4) Uani 1 1 d . . . . .
H35 H 0.7288 0.4176 -0.2286 0.066 Uiso 1 1 calc R . . . .
C36 C 0.8034(5) 0.4178(10) -0.1803(6) 0.047(4) Uani 1 1 d . . . . .
C37 C 0.8188(5) 0.4163(9) -0.2207(5) 0.044(3) Uani 1 1 d . . . . .
C38 C 0.8693(5) 0.4072(9) -0.2043(6) 0.051(4) Uani 1 1 d . . . . .
H38 H 0.8797 0.4037 -0.2312 0.061 Uiso 1 1 calc R . . . .
C39 C 0.9047(5) 0.4032(9) -0.1508(5) 0.042(3) Uani 1 1 d . . . . .
H39 H 0.9385 0.3957 -0.1417 0.050 Uiso 1 1 calc R . . . .
C40 C 0.8918(4) 0.4098(8) -0.1100(5) 0.034(3) Uani 1 1 d . . . . .
C41 C 0.8388(5) 0.4185(8) -0.1258(5) 0.040(3) Uani 1 1 d . . . . .
C42 C 0.7860(5) 0.4566(10) -0.3119(5) 0.047(4) Uani 1 1 d . . . . .
H42 H 0.8142 0.4944 -0.3018 0.057 Uiso 1 1 calc R . . . .
C43 C 0.7490(6) 0.4496(10) -0.3693(6) 0.052(4) Uani 1 1 d . . . . .
C44 C 0.7509(7) 0.5098(11) -0.4058(7) 0.068(5) Uani 1 1 d . . . . .
H44 H 0.7760 0.5553 -0.3941 0.082 Uiso 1 1 calc R . . . .
C45 C 0.7151(7) 0.5037(12) -0.4610(8) 0.077(5) Uani 1 1 d . . . . .
H45 H 0.7169 0.5446 -0.4863 0.092 Uiso 1 1 calc R . . . .
C46 C 0.6783(6) 0.4401(13) -0.4783(7) 0.066(5) Uani 1 1 d . . . . .
H46 H 0.6530 0.4396 -0.5148 0.079 Uiso 1 1 calc R . . . .
C47 C 0.6784(5) 0.3773(11) -0.4426(6) 0.056(4) Uani 1 1 d . . . . .
H47 H 0.6545 0.3295 -0.4553 0.067 Uiso 1 1 calc R . . . .
C48 C 0.7131(5) 0.3815(11) -0.3870(6) 0.055(4) Uani 1 1 d . . . . .
H48 H 0.7118 0.3386 -0.3623 0.066 Uiso 1 1 calc R . . . .
C49 C 1.0206(6) 0.2299(12) -0.1346(6) 0.072(5) Uani 1 1 d . . . . .
H49A H 0.9934 0.2691 -0.1595 0.108 Uiso 1 1 calc GR . . . .
H49B H 1.0148 0.1670 -0.1483 0.108 Uiso 1 1 calc GR . . . .
H49C H 1.0519 0.2523 -0.1317 0.108 Uiso 1 1 calc GR . . . .
C50 C 1.0232(5) 0.2320(10) -0.0804(5) 0.043(3) Uani 1 1 d . . . . .
C51 C 1.0398(5) 0.1567(10) -0.0465(6) 0.053(4) Uani 1 1 d . . . . .
H51 H 1.0504 0.1049 -0.0586 0.064 Uiso 1 1 calc R . . . .
C52 C 1.0421(5) 0.1513(8) 0.0044(6) 0.039(3) Uani 1 1 d . . . . .
C53 C 1.0573(6) 0.0624(10) 0.0355(7) 0.075(5) Uani 1 1 d . . . . .
H53A H 1.0919 0.0666 0.0637 0.113 Uiso 1 1 calc GR . . . .
H53B H 1.0539 0.0122 0.0108 0.113 Uiso 1 1 calc GR . . . .
H53C H 1.0361 0.0507 0.0521 0.113 Uiso 1 1 calc GR . . . .
C54 C 0.9469(6) 0.5451(13) 0.1850(5) 0.079(6) Uani 1 1 d . . . . .
H54A H 0.9511 0.4822 0.1985 0.118 Uiso 1 1 calc GR . . . .
H54B H 0.9312 0.5819 0.2019 0.118 Uiso 1 1 calc GR . . . .
H54C H 0.9793 0.5713 0.1939 0.118 Uiso 1 1 calc GR . . . .
C55 C 0.9143(5) 0.5454(10) 0.1244(5) 0.047(4) Uani 1 1 d . . . . .
C56 C 0.8698(5) 0.5962(10) 0.1014(5) 0.051(4) Uani 1 1 d . . . . .
H56 H 0.8623 0.6301 0.1254 0.061 Uiso 1 1 calc R . . . .
C57 C 0.8364(5) 0.6007(9) 0.0472(5) 0.042(3) Uani 1 1 d . . . . .
C58 C 0.7946(5) 0.6621(11) 0.0265(6) 0.066(5) Uani 1 1 d . . . . .
H58A H 0.7688 0.6394 -0.0084 0.100 Uiso 1 1 calc GR . . . .
H58B H 0.8051 0.7232 0.0218 0.100 Uiso 1 1 calc GR . . . .
H58C H 0.7813 0.6653 0.0521 0.100 Uiso 1 1 calc GR . . . .
N7 N 1.1262(8) 0.1234(16) 0.1753(10) 0.058(7) Uani 0.5 1 d D U P . .
C60 C 1.1003(10) 0.095(2) 0.1900(12) 0.068(9) Uani 0.5 1 d D U P . .
C61 C 1.0599(10) 0.040(2) 0.1946(12) 0.067(9) Uani 0.5 1 d D U P . .
H61A H 1.0322 0.0808 0.1882 0.101 Uiso 0.5 1 calc DGR . P . .
H61B H 1.0734 0.0136 0.2309 0.101 Uiso 0.5 1 calc GR . P . .
H61C H 1.0481 -0.0092 0.1677 0.101 Uiso 0.5 1 calc GR . P . .
Cl1 Cl 0.9555(4) 0.3012(9) 0.1922(5) 0.040(3) Uani 0.25 1 d D U P . .
Cl2 Cl 1.0346(5) 0.2412(11) 0.2902(5) 0.060(4) Uani 0.25 1 d D U P . .
C59 C 0.9869(10) 0.2002(12) 0.2275(9) 0.022(9) Uani 0.25 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb1 3.8739(14) 5_765 ?
Tb1 Tb2 3.5692(11) . ?
Tb1 Tb2 3.8651(10) 5_765 ?
Tb1 O1 2.357(8) . ?
Tb1 O2 2.429(8) . ?
Tb1 O3 2.405(8) . ?
Tb1 O4 2.326(8) . ?
Tb1 O5 2.319(9) . ?
Tb1 O8 2.352(8) 5_765 ?
Tb1 O8 2.375(8) . ?
Tb1 N1 2.567(10) . ?
Tb2 Tb1 3.8653(10) 5_765 ?
Tb2 O1 2.414(8) 5_765 ?
Tb2 O2 2.383(8) . ?
Tb2 O3 2.371(7) . ?
Tb2 O6 2.323(8) . ?
Tb2 O7 2.304(8) . ?
Tb2 O8 2.325(8) . ?
Tb2 N3 2.532(11) . ?
Tb2 N5 2.508(10) . ?
O1 Tb2 2.414(8) 5_765 ?
O1 C8 1.345(14) . ?
O2 C24 1.294(14) . ?
O3 C40 1.339(14) . ?
O4 C50 1.296(15) . ?
O5 C52 1.271(14) . ?
O6 C55 1.283(14) . ?
O7 C57 1.265(14) . ?
O8 Tb1 2.352(8) 5_765 ?
O8 H8 1.0000 . ?
N1 C1 1.316(15) . ?
N1 C9 1.392(16) . ?
N2 C5 1.452(16) . ?
N2 C10 1.237(16) . ?
N3 C17 1.313(17) . ?
N3 C25 1.418(16) . ?
N4 C21 1.417(17) . ?
N4 C26 1.290(17) . ?
N5 C33 1.303(15) . ?
N5 C41 1.393(15) . ?
N6 C37 1.418(15) . ?
N6 C42 1.283(16) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.348(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(17) . ?
C4 C5 1.418(18) . ?
C4 C9 1.425(16) . ?
C5 C6 1.357(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(16) . ?
C8 C9 1.398(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.461(17) . ?
C11 C12 1.41(2) . ?
C11 C16 1.38(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.37(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.36(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.38(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(19) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.411(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.32(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.419(19) . ?
C20 C21 1.42(2) . ?
C20 C25 1.428(19) . ?
C21 C22 1.380(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(17) . ?
C24 C25 1.436(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.479(19) . ?
C27 C28 1.373(19) . ?
C27 C32 1.38(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.42(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.37(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.37(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.41(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.419(18) . ?
C34 H34 0.9500 . ?
C34 C35 1.353(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(17) . ?
C36 C37 1.423(17) . ?
C36 C41 1.397(17) . ?
C37 C38 1.397(18) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(17) . ?
C40 C41 1.473(17) . ?
C42 H42 0.9500 . ?
C42 C43 1.471(18) . ?
C43 C44 1.373(19) . ?
C43 C48 1.391(19) . ?
C44 H44 0.9500 . ?
C44 C45 1.42(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.36(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.36(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.414(18) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.487(18) . ?
C50 C51 1.386(19) . ?
C51 H51 0.9500 . ?
C51 C52 1.403(18) . ?
C52 C53 1.511(19) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C55 1.514(17) . ?
C55 C56 1.412(17) . ?
C56 H56 0.9500 . ?
C56 C57 1.378(17) . ?
C57 C58 1.443(18) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N7 C60 1.138(9) . ?
C60 C61 1.530(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
Cl1 Cl2 0.981(17) 2_755 ?
Cl1 C59 1.784(10) . ?
Cl2 Cl1 0.981(17) 2_755 ?
Cl2 Cl2 2.25(2) 2_755 ?
Cl2 C59 1.779(10) . ?
Cl2 C59 0.85(2) 2_755 ?
C59 Cl2 0.85(2) 2_755 ?
C59 C59 1.13(3) 2_755 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Tb2 Tb1 Tb1 54.93(2) 5_765 5_765 ?
Tb2 Tb1 Tb1 62.414(19) . 5_765 ?
Tb2 Tb1 Tb2 117.34(2) . 5_765 ?
O1 Tb1 Tb1 85.56(19) . 5_765 ?
O1 Tb1 Tb2 36.40(19) . 5_765 ?
O1 Tb1 Tb2 141.96(18) . . ?
O1 Tb1 O2 143.1(3) . . ?
O1 Tb1 O3 146.6(3) . . ?
O1 Tb1 O8 101.9(3) . . ?
O1 Tb1 N1 66.4(3) . . ?
O2 Tb1 Tb1 101.3(2) . 5_765 ?
O2 Tb1 Tb2 152.4(2) . 5_765 ?
O2 Tb1 Tb2 41.63(19) . . ?
O2 Tb1 N1 76.8(3) . . ?
O3 Tb1 Tb1 70.15(19) . 5_765 ?
O3 Tb1 Tb2 110.7(2) . 5_765 ?
O3 Tb1 Tb2 41.27(18) . . ?
O3 Tb1 O2 66.7(3) . . ?
O3 Tb1 N1 135.9(3) . . ?
O4 Tb1 Tb1 109.3(2) . 5_765 ?
O4 Tb1 Tb2 78.9(2) . 5_765 ?
O4 Tb1 Tb2 124.6(2) . . ?
O4 Tb1 O1 83.5(3) . . ?
O4 Tb1 O2 126.3(3) . . ?
O4 Tb1 O3 83.4(3) . . ?
O4 Tb1 O8 76.0(3) . 5_765 ?
O4 Tb1 O8 141.0(3) . . ?
O4 Tb1 N1 140.0(3) . . ?
O5 Tb1 Tb1 169.3(2) . 5_765 ?
O5 Tb1 Tb2 116.7(2) . 5_765 ?
O5 Tb1 Tb2 125.4(2) . . ?
O5 Tb1 O1 84.4(3) . . ?
O5 Tb1 O2 84.8(3) . . ?
O5 Tb1 O3 120.5(3) . . ?
O5 Tb1 O4 73.1(3) . . ?
O5 Tb1 O8 145.4(3) . . ?
O5 Tb1 O8 141.9(3) . 5_765 ?
O5 Tb1 N1 78.0(3) . . ?
O8 Tb1 Tb1 34.76(19) . 5_765 ?
O8 Tb1 Tb1 35.16(19) 5_765 5_765 ?
O8 Tb1 Tb2 40.08(19) . . ?
O8 Tb1 Tb2 34.05(19) 5_765 5_765 ?
O8 Tb1 Tb2 83.29(19) . 5_765 ?
O8 Tb1 Tb2 90.57(19) 5_765 . ?
O8 Tb1 O1 70.4(3) 5_765 . ?
O8 Tb1 O2 69.7(3) . . ?
O8 Tb1 O2 132.2(3) 5_765 . ?
O8 Tb1 O3 71.0(3) . . ?
O8 Tb1 O3 76.7(3) 5_765 . ?
O8 Tb1 O8 69.9(3) 5_765 . ?
O8 Tb1 N1 73.8(3) . . ?
O8 Tb1 N1 114.6(3) 5_765 . ?
N1 Tb1 Tb1 94.7(2) . 5_765 ?
N1 Tb1 Tb2 90.4(2) . 5_765 ?
N1 Tb1 Tb2 94.7(2) . . ?
Tb1 Tb2 Tb1 62.66(2) . 5_765 ?
O1 Tb2 Tb1 35.41(18) 5_765 5_765 ?
O1 Tb2 Tb1 91.93(18) 5_765 . ?
O1 Tb2 N3 158.0(3) 5_765 . ?
O1 Tb2 N5 85.6(3) 5_765 . ?
O2 Tb2 Tb1 102.42(19) . 5_765 ?
O2 Tb2 Tb1 42.61(19) . . ?
O2 Tb2 O1 134.5(3) . 5_765 ?
O2 Tb2 N3 66.6(3) . . ?
O2 Tb2 N5 106.9(3) . . ?
O3 Tb2 Tb1 41.99(19) . . ?
O3 Tb2 Tb1 70.6(2) . 5_765 ?
O3 Tb2 O1 78.3(3) . 5_765 ?
O3 Tb2 O2 68.0(3) . . ?
O3 Tb2 N3 111.5(3) . . ?
O3 Tb2 N5 66.7(3) . . ?
O6 Tb2 Tb1 93.4(2) . 5_765 ?
O6 Tb2 Tb1 100.7(2) . . ?
O6 Tb2 O1 108.3(3) . 5_765 ?
O6 Tb2 O2 83.9(3) . . ?
O6 Tb2 O3 142.7(3) . . ?
O6 Tb2 O8 75.7(3) . . ?
O6 Tb2 N3 76.4(3) . . ?
O6 Tb2 N5 148.4(3) . . ?
O7 Tb2 Tb1 108.5(2) . 5_765 ?
O7 Tb2 Tb1 170.2(2) . . ?
O7 Tb2 O1 81.5(3) . 5_765 ?
O7 Tb2 O2 143.0(3) . . ?
O7 Tb2 O3 141.8(3) . . ?
O7 Tb2 O6 74.7(3) . . ?
O7 Tb2 O8 129.1(3) . . ?
O7 Tb2 N3 79.0(3) . . ?
O7 Tb2 N5 79.8(3) . . ?
O8 Tb2 Tb1 41.12(19) . . ?
O8 Tb2 Tb1 34.48(19) . 5_765 ?
O8 Tb2 O1 69.8(3) . 5_765 ?
O8 Tb2 O2 71.4(3) . . ?
O8 Tb2 O3 72.4(3) . . ?
O8 Tb2 N3 131.3(3) . . ?
O8 Tb2 N5 135.7(3) . . ?
N3 Tb2 Tb1 165.5(2) . 5_765 ?
N3 Tb2 Tb1 108.6(2) . . ?
N5 Tb2 Tb1 112.3(2) . 5_765 ?
N5 Tb2 Tb1 107.2(2) . . ?
N5 Tb2 N3 80.9(3) . . ?
Tb1 O1 Tb2 108.2(3) . 5_765 ?
C8 O1 Tb1 119.4(7) . . ?
C8 O1 Tb2 122.9(8) . 5_765 ?
Tb2 O2 Tb1 95.8(3) . . ?
C24 O2 Tb1 139.2(8) . . ?
C24 O2 Tb2 124.4(8) . . ?
Tb2 O3 Tb1 96.7(3) . . ?
C40 O3 Tb1 142.5(7) . . ?
C40 O3 Tb2 120.6(7) . . ?
C50 O4 Tb1 136.5(8) . . ?
C52 O5 Tb1 136.8(8) . . ?
C55 O6 Tb2 134.1(8) . . ?
C57 O7 Tb2 135.9(8) . . ?
Tb1 O8 Tb1 110.1(3) 5_765 . ?
Tb1 O8 H8 111.9 . . ?
Tb1 O8 H8 111.9 5_765 . ?
Tb2 O8 Tb1 98.8(3) . . ?
Tb2 O8 Tb1 111.5(3) . 5_765 ?
Tb2 O8 H8 111.9 . . ?
C1 N1 Tb1 128.4(8) . . ?
C1 N1 C9 118.9(11) . . ?
C9 N1 Tb1 112.4(8) . . ?
C10 N2 C5 116.0(12) . . ?
C17 N3 Tb2 128.4(10) . . ?
C17 N3 C25 118.0(12) . . ?
C25 N3 Tb2 113.4(8) . . ?
C26 N4 C21 119.9(14) . . ?
C33 N5 Tb2 127.9(9) . . ?
C33 N5 C41 115.5(11) . . ?
C41 N5 Tb2 115.1(8) . . ?
C42 N6 C37 120.3(12) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(13) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(13) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(12) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 124.9(12) . . ?
C3 C4 C9 117.4(12) . . ?
C5 C4 C9 117.7(13) . . ?
C4 C5 N2 116.8(12) . . ?
C6 C5 N2 124.0(13) . . ?
C6 C5 C4 119.2(13) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(14) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(13) . . ?
C8 C7 H7 119.4 . . ?
O1 C8 C7 123.4(12) . . ?
O1 C8 C9 119.1(11) . . ?
C7 C8 C9 117.5(12) . . ?
N1 C9 C4 120.4(12) . . ?
N1 C9 C8 117.6(11) . . ?
C8 C9 C4 121.9(12) . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C11 123.2(14) . . ?
C11 C10 H10 118.4 . . ?
C12 C11 C10 119.3(15) . . ?
C16 C11 C10 122.8(14) . . ?
C16 C11 C12 117.9(14) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 C11 122.6(17) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(18) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(16) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(17) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 118.9(16) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N3 C17 H17 118.5 . . ?
N3 C17 C18 122.9(15) . . ?
C18 C17 H17 118.5 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(15) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(14) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 123.0(14) . . ?
C19 C20 C25 118.2(14) . . ?
C21 C20 C25 118.7(13) . . ?
N4 C21 C20 117.0(13) . . ?
C22 C21 N4 123.3(15) . . ?
C22 C21 C20 119.6(14) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(14) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 117.9 . . ?
C22 C23 C24 124.2(13) . . ?
C24 C23 H23 117.9 . . ?
O2 C24 C23 127.5(12) . . ?
O2 C24 C25 116.7(12) . . ?
C23 C24 C25 115.8(12) . . ?
N3 C25 C20 119.9(12) . . ?
N3 C25 C24 118.8(12) . . ?
C20 C25 C24 121.3(13) . . ?
N4 C26 H26 119.9 . . ?
N4 C26 C27 120.2(15) . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.3(15) . . ?
C28 C27 C32 120.8(15) . . ?
C32 C27 C26 118.8(15) . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.1(16) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 121.5 . . ?
C30 C29 C28 116.9(17) . . ?
C30 C29 H29 121.5 . . ?
C29 C30 H30 118.7 . . ?
C31 C30 C29 122.6(16) . . ?
C31 C30 H30 118.7 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.7(15) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 118.6(16) . . ?
C27 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
N5 C33 H33 117.9 . . ?
N5 C33 C34 124.1(13) . . ?
C34 C33 H33 117.9 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(13) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(14) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 123.0(13) . . ?
C35 C36 C41 117.1(13) . . ?
C41 C36 C37 119.8(12) . . ?
N6 C37 C36 117.0(12) . . ?
C38 C37 N6 124.2(12) . . ?
C38 C37 C36 118.3(12) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 122.6(13) . . ?
C39 C38 H38 118.7 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.2(13) . . ?
C40 C39 H39 119.4 . . ?
O3 C40 C39 125.7(11) . . ?
O3 C40 C41 116.6(11) . . ?
C39 C40 C41 117.7(11) . . ?
N5 C41 C36 123.9(12) . . ?
N5 C41 C40 115.9(11) . . ?
C36 C41 C40 120.1(12) . . ?
N6 C42 H42 119.1 . . ?
N6 C42 C43 121.7(13) . . ?
C43 C42 H42 119.1 . . ?
C44 C43 C42 119.6(15) . . ?
C44 C43 C48 119.8(15) . . ?
C48 C43 C42 120.7(13) . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.7(16) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 120.9(16) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.1(16) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.6(15) . . ?
C48 C47 H47 119.2 . . ?
C43 C48 C47 118.7(15) . . ?
C43 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
O4 C50 C49 115.4(13) . . ?
O4 C50 C51 123.7(12) . . ?
C51 C50 C49 120.9(13) . . ?
C50 C51 H51 117.5 . . ?
C50 C51 C52 125.0(12) . . ?
C52 C51 H51 117.5 . . ?
O5 C52 C51 124.4(12) . . ?
O5 C52 C53 116.1(13) . . ?
C51 C52 C53 119.4(13) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
O6 C55 C54 115.7(12) . . ?
O6 C55 C56 124.7(11) . . ?
C56 C55 C54 119.6(12) . . ?
C55 C56 H56 117.2 . . ?
C57 C56 C55 125.5(12) . . ?
C57 C56 H56 117.2 . . ?
O7 C57 C56 124.2(12) . . ?
O7 C57 C58 113.9(12) . . ?
C56 C57 C58 121.8(12) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N7 C60 C61 163(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Cl2 Cl1 C59 12.7(16) 2_755 . ?
Cl1 Cl2 Cl2 115.2(12) 2_755 2_755 ?
Cl1 Cl2 C59 135.5(15) 2_755 . ?
C59 Cl2 Cl1 153(3) 2_755 2_755 ?
C59 Cl2 Cl2 20.5(6) . 2_755 ?
C59 Cl2 Cl2 46.8(14) 2_755 2_755 ?
C59 Cl2 C59 31(2) 2_755 . ?
Cl2 C59 Cl1 14.6(17) 2_755 . ?
Cl2 C59 Cl1 104.3(8) . . ?
Cl2 C59 Cl2 112.7(19) 2_755 . ?
Cl2 C59 C59 126(4) 2_755 2_755 ?
C59 C59 Cl1 122.1(14) 2_755 . ?
C59 C59 Cl2 22.7(14) 2_755 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C8 C7 157.4(10) . . . . ?
Tb1 O1 C8 C9 -24.0(15) . . . . ?
Tb1 O2 C24 C23 15(2) . . . . ?
Tb1 O2 C24 C25 -164.6(8) . . . . ?
Tb1 O3 C40 C39 -14(2) . . . . ?
Tb1 O3 C40 C41 164.3(9) . . . . ?
Tb1 O4 C50 C49 -174.9(9) . . . . ?
Tb1 O4 C50 C51 5(2) . . . . ?
Tb1 O5 C52 C51 -4(2) . . . . ?
Tb1 O5 C52 C53 178.1(9) . . . . ?
Tb1 N1 C1 C2 170.3(9) . . . . ?
Tb1 N1 C9 C4 -171.3(9) . . . . ?
Tb1 N1 C9 C8 9.4(14) . . . . ?
Tb2 O1 C8 C7 -60.3(15) 5_765 . . . ?
Tb2 O1 C8 C9 118.2(11) 5_765 . . . ?
Tb2 O2 C24 C23 -176.7(10) . . . . ?
Tb2 O2 C24 C25 3.4(15) . . . . ?
Tb2 O3 C40 C39 159.1(10) . . . . ?
Tb2 O3 C40 C41 -22.4(13) . . . . ?
Tb2 O6 C55 C54 178.6(10) . . . . ?
Tb2 O6 C55 C56 -3(2) . . . . ?
Tb2 O7 C57 C56 -14(2) . . . . ?
Tb2 O7 C57 C58 164.6(9) . . . . ?
Tb2 N3 C17 C18 -176.7(10) . . . . ?
Tb2 N3 C25 C20 -179.4(10) . . . . ?
Tb2 N3 C25 C24 -1.4(14) . . . . ?
Tb2 N5 C33 C34 168.8(11) . . . . ?
Tb2 N5 C41 C36 -165.1(10) . . . . ?
Tb2 N5 C41 C40 12.0(13) . . . . ?
O1 C8 C9 N1 8.1(18) . . . . ?
O1 C8 C9 C4 -171.2(11) . . . . ?
O2 C24 C25 N3 -1.1(18) . . . . ?
O2 C24 C25 C20 176.9(12) . . . . ?
O3 C40 C41 N5 5.5(16) . . . . ?
O3 C40 C41 C36 -177.2(11) . . . . ?
O4 C50 C51 C52 2(2) . . . . ?
O6 C55 C56 C57 3(3) . . . . ?
N1 C1 C2 C3 2(2) . . . . ?
N2 C5 C6 C7 -179.2(13) . . . . ?
N2 C10 C11 C12 177.1(14) . . . . ?
N2 C10 C11 C16 -3(2) . . . . ?
N3 C17 C18 C19 -3(2) . . . . ?
N4 C21 C22 C23 175.8(13) . . . . ?
N4 C26 C27 C28 9(2) . . . . ?
N4 C26 C27 C32 -168.2(14) . . . . ?
N5 C33 C34 C35 -5(2) . . . . ?
N6 C37 C38 C39 -174.3(13) . . . . ?
N6 C42 C43 C44 168.0(14) . . . . ?
N6 C42 C43 C48 -13(2) . . . . ?
C1 N1 C9 C4 3.3(18) . . . . ?
C1 N1 C9 C8 -176.1(12) . . . . ?
C1 C2 C3 C4 -0.3(19) . . . . ?
C2 C3 C4 C5 -179.0(12) . . . . ?
C2 C3 C4 C9 0.4(18) . . . . ?
C3 C4 C5 N2 -0.7(19) . . . . ?
C3 C4 C5 C6 177.3(13) . . . . ?
C3 C4 C9 N1 -1.9(18) . . . . ?
C3 C4 C9 C8 177.4(12) . . . . ?
C4 C5 C6 C7 3(2) . . . . ?
C5 N2 C10 C11 -179.3(12) . . . . ?
C5 C4 C9 N1 177.6(11) . . . . ?
C5 C4 C9 C8 -3.1(19) . . . . ?
C5 C6 C7 C8 2(2) . . . . ?
C6 C7 C8 O1 171.9(12) . . . . ?
C6 C7 C8 C9 -7(2) . . . . ?
C7 C8 C9 N1 -173.2(12) . . . . ?
C7 C8 C9 C4 7.5(19) . . . . ?
C9 N1 C1 C2 -3.2(19) . . . . ?
C9 C4 C5 N2 179.9(11) . . . . ?
C9 C4 C5 C6 -2.2(19) . . . . ?
C10 N2 C5 C4 -156.4(13) . . . . ?
C10 N2 C5 C6 26(2) . . . . ?
C10 C11 C12 C13 -178.3(14) . . . . ?
C10 C11 C16 C15 179.5(14) . . . . ?
C11 C12 C13 C14 -2(2) . . . . ?
C12 C11 C16 C15 -1(2) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C13 C14 C15 C16 1(3) . . . . ?
C14 C15 C16 C11 -1(3) . . . . ?
C16 C11 C12 C13 2(2) . . . . ?
C17 N3 C25 C20 4.8(19) . . . . ?
C17 N3 C25 C24 -177.2(13) . . . . ?
C17 C18 C19 C20 5(2) . . . . ?
C18 C19 C20 C21 175.8(15) . . . . ?
C18 C19 C20 C25 -1(2) . . . . ?
C19 C20 C21 N4 6(2) . . . . ?
C19 C20 C21 C22 -176.3(14) . . . . ?
C19 C20 C25 N3 -3(2) . . . . ?
C19 C20 C25 C24 178.7(12) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C21 N4 C26 C27 -176.5(13) . . . . ?
C21 C20 C25 N3 179.3(12) . . . . ?
C21 C20 C25 C24 1(2) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C22 C23 C24 O2 -177.3(13) . . . . ?
C22 C23 C24 C25 3(2) . . . . ?
C23 C24 C25 N3 179.0(11) . . . . ?
C23 C24 C25 C20 -3.1(19) . . . . ?
C25 N3 C17 C18 -2(2) . . . . ?
C25 C20 C21 N4 -176.4(13) . . . . ?
C25 C20 C21 C22 1(2) . . . . ?
C26 N4 C21 C20 -144.7(15) . . . . ?
C26 N4 C21 C22 38(2) . . . . ?
C26 C27 C28 C29 -177.8(14) . . . . ?
C26 C27 C32 C31 176.9(14) . . . . ?
C27 C28 C29 C30 3(2) . . . . ?
C28 C27 C32 C31 0(2) . . . . ?
C28 C29 C30 C31 -5(2) . . . . ?
C29 C30 C31 C32 4(3) . . . . ?
C30 C31 C32 C27 -2(2) . . . . ?
C32 C27 C28 C29 -1(2) . . . . ?
C33 N5 C41 C36 2.2(19) . . . . ?
C33 N5 C41 C40 179.3(11) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C34 C35 C36 C37 -173.6(15) . . . . ?
C34 C35 C36 C41 4(2) . . . . ?
C35 C36 C37 N6 -4(2) . . . . ?
C35 C36 C37 C38 -176.7(14) . . . . ?
C35 C36 C41 N5 -6(2) . . . . ?
C35 C36 C41 C40 177.0(13) . . . . ?
C36 C37 C38 C39 -3(2) . . . . ?
C37 N6 C42 C43 176.0(12) . . . . ?
C37 C36 C41 N5 171.8(12) . . . . ?
C37 C36 C41 C40 -5.2(19) . . . . ?
C37 C38 C39 C40 -1(2) . . . . ?
C38 C39 C40 O3 -179.7(12) . . . . ?
C38 C39 C40 C41 1.8(19) . . . . ?
C39 C40 C41 N5 -175.8(11) . . . . ?
C39 C40 C41 C36 1.4(18) . . . . ?
C41 N5 C33 C34 3(2) . . . . ?
C41 C36 C37 N6 178.1(12) . . . . ?
C41 C36 C37 C38 6(2) . . . . ?
C42 N6 C37 C36 143.3(14) . . . . ?
C42 N6 C37 C38 -45(2) . . . . ?
C42 C43 C44 C45 -179.5(14) . . . . ?
C42 C43 C48 C47 -179.9(13) . . . . ?
C43 C44 C45 C46 1(3) . . . . ?
C44 C43 C48 C47 -1(2) . . . . ?
C44 C45 C46 C47 -5(3) . . . . ?
C45 C46 C47 C48 6(2) . . . . ?
C46 C47 C48 C43 -3(2) . . . . ?
C48 C43 C44 C45 2(2) . . . . ?
C49 C50 C51 C52 -177.9(14) . . . . ?
C50 C51 C52 O5 -3(2) . . . . ?
C50 C51 C52 C53 175.4(14) . . . . ?
C54 C55 C56 C57 -178.6(15) . . . . ?
C55 C56 C57 O7 5(3) . . . . ?
C55 C56 C57 C58 -173.2(15) . . . . ?
Cl1 Cl2 C59 Cl1 4(4) 2_755 . . . ?
Cl1 Cl2 C59 Cl2 -9(5) 2_755 . . 2_755 ?
Cl1 Cl2 C59 C59 -140(7) 2_755 . . 2_755 ?
Cl2 Cl1 C59 Cl2 -127(8) 2_755 . . . ?
Cl2 Cl1 C59 C59 -112(11) 2_755 . . 2_755 ?
Cl2 Cl2 C59 Cl1 13(2) 2_755 . . . ?
Cl2 Cl2 C59 C59 -132(11) 2_755 . . 2_755 ?
C59 Cl2 C59 Cl1 144(9) 2_755 . . . ?
C59 Cl2 C59 Cl2 132(11) 2_755 . . 2_755 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1491594'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-03-10 downloaded from the CCDC.
;
_audit_creation_date             2017-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C116 H96 Er4 N12 O16, C2 H3 N, 0.25(C2 Cl4)'
_chemical_formula_sum            'C118.50 H99 Cl Er4 N13 O16'
_chemical_formula_weight         2665.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.4688(19)
_cell_length_b                   14.5825(6)
_cell_length_c                   28.1141(17)
_cell_angle_alpha                90
_cell_angle_beta                 118.165(11)
_cell_angle_gamma                90
_cell_volume                     11012.3(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12535
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    3.112
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5272
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58628
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         3.033
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8311
_reflns_number_total             9695
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.173
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         9695
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+71.6117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0849
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C61-N7
 2.66 with sigma of 0.01
 C60-C61
 1.54 with sigma of 0.01
 C60-N7
 1.12 with sigma of 0.01
 Cl1-Cl2
 2.8 with sigma of 0.01
 C59-Cl1 = C59-Cl2
 1.78 with sigma of 0.01
 H22-H61A
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C59: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C61) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: N7(0.5) C60(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) Cl1(0.25)
 Cl2(0.25) C59(0.25)
5.a Ternary CH refined with riding coordinates:
 O8(H8)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C38(H38), C39(H39), C42(H42), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C51(H51), C56(H56)
5.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C58(H58A,H58B,
 H58C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 1.00754(2) 0.37065(2) 0.00763(2) 0.02381(7) Uani 1 1 d . . . . .
Er2 Er 0.90129(2) 0.46680(2) 0.00555(2) 0.02508(7) Uani 1 1 d . . . . .
O1 O 1.09169(11) 0.3975(2) 0.03711(12) 0.0272(7) Uani 1 1 d . . . . .
O2 O 0.94833(12) 0.3314(2) 0.03744(13) 0.0310(8) Uani 1 1 d . . . . .
O3 O 0.92470(11) 0.4068(2) -0.05682(12) 0.0275(7) Uani 1 1 d . . . . .
O4 O 1.00913(12) 0.3105(2) -0.06748(13) 0.0347(8) Uani 1 1 d . . . . .
O5 O 1.03123(12) 0.2205(2) 0.02707(14) 0.0348(8) Uani 1 1 d . . . . .
O6 O 0.93107(12) 0.4979(3) 0.09586(13) 0.0344(8) Uani 1 1 d . . . . .
O7 O 0.84097(12) 0.5524(2) 0.00956(12) 0.0312(8) Uani 1 1 d . . . . .
O8 O 0.98312(11) 0.5027(2) 0.03624(12) 0.0241(7) Uani 1 1 d . . . . .
H8 H 1.0013 0.5098 0.0764 0.029 Uiso 1 1 calc R . . . .
N1 N 1.05843(14) 0.3722(3) 0.10949(15) 0.0266(9) Uani 1 1 d . . . . .
N2 N 1.22880(16) 0.3298(3) 0.25320(16) 0.0366(10) Uani 1 1 d . . . . .
N3 N 0.86012(15) 0.3474(3) 0.03579(16) 0.0344(10) Uani 1 1 d . . . . .
N4 N 0.87674(19) 0.0403(3) 0.10936(19) 0.0441(12) Uani 1 1 d . . . . .
N5 N 0.82851(14) 0.4308(3) -0.08351(15) 0.0313(9) Uani 1 1 d . . . . .
N6 N 0.78101(15) 0.4121(3) -0.27458(16) 0.0342(10) Uani 1 1 d . . . . .
C1 C 1.04260(19) 0.3708(4) 0.1456(2) 0.0324(11) Uani 1 1 d . . . . .
H1 H 1.0079 0.3768 0.1336 0.039 Uiso 1 1 calc R . . . .
C2 C 1.07470(19) 0.3610(4) 0.2012(2) 0.0338(12) Uani 1 1 d . . . . .
H2 H 1.0618 0.3621 0.2260 0.041 Uiso 1 1 calc R . . . .
C3 C 1.12453(18) 0.3498(4) 0.21920(19) 0.0318(11) Uani 1 1 d . . . . .
H3 H 1.1464 0.3411 0.2566 0.038 Uiso 1 1 calc R . . . .
C4 C 1.14340(18) 0.3513(3) 0.18224(19) 0.0302(11) Uani 1 1 d . . . . .
C5 C 1.19482(18) 0.3411(4) 0.1975(2) 0.0334(12) Uani 1 1 d . . . . .
C6 C 1.20828(19) 0.3405(4) 0.1571(2) 0.0379(13) Uani 1 1 d . . . . .
H6 H 1.2421 0.3292 0.1664 0.045 Uiso 1 1 calc R . . . .
C7 C 1.17393(18) 0.3557(4) 0.1027(2) 0.0358(12) Uani 1 1 d . . . . .
H7 H 1.1850 0.3544 0.0762 0.043 Uiso 1 1 calc R . . . .
C8 C 1.12477(17) 0.3725(3) 0.08699(18) 0.0274(10) Uani 1 1 d . . . . .
C9 C 1.10858(17) 0.3645(3) 0.12721(19) 0.0269(10) Uani 1 1 d . . . . .
C10 C 1.2729(2) 0.3526(4) 0.2691(2) 0.0409(13) Uani 1 1 d . . . . .
H10 H 1.2814 0.3779 0.2434 0.049 Uiso 1 1 calc R . . . .
C11 C 1.3126(2) 0.3431(4) 0.3247(2) 0.0407(13) Uani 1 1 d . . . . .
C12 C 1.3617(2) 0.3669(5) 0.3360(3) 0.0553(17) Uani 1 1 d . . . . .
H12 H 1.3679 0.3884 0.3078 0.066 Uiso 1 1 calc R . . . .
C13 C 1.4006(2) 0.3588(5) 0.3878(3) 0.0601(19) Uani 1 1 d . . . . .
H13 H 1.4335 0.3742 0.3951 0.072 Uiso 1 1 calc R . . . .
C14 C 1.3918(3) 0.3293(4) 0.4277(3) 0.061(2) Uani 1 1 d . . . . .
H14 H 1.4186 0.3244 0.4633 0.074 Uiso 1 1 calc R . . . .
C15 C 1.3442(3) 0.3061(5) 0.4177(3) 0.067(2) Uani 1 1 d . . . . .
H15 H 1.3386 0.2858 0.4465 0.080 Uiso 1 1 calc R . . . .
C16 C 1.3046(2) 0.3123(4) 0.3659(2) 0.0508(16) Uani 1 1 d . . . . .
H16 H 1.2721 0.2952 0.3592 0.061 Uiso 1 1 calc R . . . .
C17 C 0.8178(2) 0.3564(4) 0.0376(2) 0.0414(13) Uani 1 1 d . . . . .
H17 H 0.8000 0.4123 0.0254 0.050 Uiso 1 1 calc R . . . .
C18 C 0.7980(2) 0.2872(4) 0.0566(2) 0.0421(14) Uani 1 1 d . . . . .
H18 H 0.7674 0.2967 0.0572 0.051 Uiso 1 1 calc R . . . .
C19 C 0.8227(2) 0.2072(4) 0.0739(2) 0.0412(13) Uani 1 1 d . . . . .
H19 H 0.8090 0.1594 0.0858 0.049 Uiso 1 1 calc R . . . .
C20 C 0.8688(2) 0.1942(4) 0.0745(2) 0.0380(13) Uani 1 1 d . . . . .
C21 C 0.8980(2) 0.1137(4) 0.0944(2) 0.0421(14) Uani 1 1 d . . . . .
C22 C 0.9435(2) 0.1102(4) 0.0954(2) 0.0435(14) Uani 1 1 d . . . . .
H22 H 0.9632 0.0565 0.1087 0.052 Uiso 1 1 calc DR . . . .
C23 C 0.9618(2) 0.1833(4) 0.0776(2) 0.0387(13) Uani 1 1 d . . . . .
H23 H 0.9939 0.1786 0.0799 0.046 Uiso 1 1 calc R . . . .
C24 C 0.93397(18) 0.2625(4) 0.05662(19) 0.0323(11) Uani 1 1 d . . . . .
C25 C 0.88668(19) 0.2681(4) 0.05571(19) 0.0342(12) Uani 1 1 d . . . . .
C26 C 0.9043(2) -0.0108(4) 0.1486(2) 0.0425(14) Uani 1 1 d . . . . .
H26 H 0.9388 0.0025 0.1688 0.051 Uiso 1 1 calc R . . . .
C27 C 0.8837(2) -0.0903(4) 0.1632(2) 0.0397(13) Uani 1 1 d . . . . .
C28 C 0.8359(2) -0.1214(4) 0.1284(2) 0.0415(13) Uani 1 1 d . . . . .
H28 H 0.8167 -0.0919 0.0946 0.050 Uiso 1 1 calc R . . . .
C29 C 0.8165(2) -0.1944(4) 0.1429(3) 0.0474(14) Uani 1 1 d . . . . .
H29 H 0.7843 -0.2168 0.1187 0.057 Uiso 1 1 calc R . . . .
C30 C 0.8434(2) -0.2356(4) 0.1924(3) 0.0512(15) Uani 1 1 d . . . . .
H30 H 0.8290 -0.2839 0.2030 0.061 Uiso 1 1 calc R . . . .
C31 C 0.8909(3) -0.2071(4) 0.2263(3) 0.0550(17) Uani 1 1 d . . . . .
H31 H 0.9099 -0.2369 0.2600 0.066 Uiso 1 1 calc R . . . .
C32 C 0.9113(2) -0.1353(4) 0.2117(2) 0.0492(15) Uani 1 1 d . . . . .
H32 H 0.9445 -0.1164 0.2351 0.059 Uiso 1 1 calc R . . . .
C33 C 0.78101(18) 0.4388(4) -0.0967(2) 0.0393(13) Uani 1 1 d . . . . .
H33 H 0.7725 0.4489 -0.0687 0.047 Uiso 1 1 calc R . . . .
C34 C 0.74219(19) 0.4333(5) -0.1500(2) 0.0434(14) Uani 1 1 d . . . . .
H34 H 0.7084 0.4359 -0.1573 0.052 Uiso 1 1 calc R . . . .
C35 C 0.75379(19) 0.4241(4) -0.1910(2) 0.0392(13) Uani 1 1 d . . . . .
H35 H 0.7281 0.4216 -0.2273 0.047 Uiso 1 1 calc R . . . .
C36 C 0.80423(18) 0.4184(4) -0.17937(19) 0.0318(11) Uani 1 1 d . . . . .
C37 C 0.81908(18) 0.4138(4) -0.22020(19) 0.0326(11) Uani 1 1 d . . . . .
C38 C 0.86922(19) 0.4068(4) -0.20429(19) 0.0331(11) Uani 1 1 d . . . . .
H38 H 0.8797 0.4046 -0.2312 0.040 Uiso 1 1 calc R . . . .
C39 C 0.90538(18) 0.4027(3) -0.14989(19) 0.0297(11) Uani 1 1 d . . . . .
H39 H 0.9394 0.3953 -0.1410 0.036 Uiso 1 1 calc R . . . .
C40 C 0.89272(17) 0.4091(3) -0.10895(18) 0.0264(10) Uani 1 1 d . . . . .
C41 C 0.84057(17) 0.4193(3) -0.12460(18) 0.0281(11) Uani 1 1 d . . . . .
C42 C 0.7863(2) 0.4560(4) -0.3106(2) 0.0362(12) Uani 1 1 d . . . . .
H42 H 0.8147 0.4940 -0.3001 0.043 Uiso 1 1 calc R . . . .
C43 C 0.7494(2) 0.4497(4) -0.3684(2) 0.0358(12) Uani 1 1 d . . . . .
C44 C 0.7506(2) 0.5108(4) -0.4051(2) 0.0485(15) Uani 1 1 d . . . . .
H44 H 0.7761 0.5559 -0.3934 0.058 Uiso 1 1 calc R . . . .
C45 C 0.7146(2) 0.5070(5) -0.4595(2) 0.0511(16) Uani 1 1 d . . . . .
H45 H 0.7151 0.5508 -0.4843 0.061 Uiso 1 1 calc R . . . .
C46 C 0.6789(2) 0.4406(5) -0.4770(2) 0.0499(16) Uani 1 1 d . . . . .
H46 H 0.6548 0.4377 -0.5140 0.060 Uiso 1 1 calc R . . . .
C47 C 0.6780(2) 0.3775(5) -0.4409(2) 0.0478(15) Uani 1 1 d . . . . .
H47 H 0.6534 0.3306 -0.4531 0.057 Uiso 1 1 calc R . . . .
C48 C 0.7127(2) 0.3826(4) -0.3870(2) 0.0421(14) Uani 1 1 d . . . . .
H48 H 0.7115 0.3396 -0.3623 0.051 Uiso 1 1 calc R . . . .
C49 C 1.0215(2) 0.2321(5) -0.1340(2) 0.0541(17) Uani 1 1 d . . . . .
H49A H 0.9981 0.2781 -0.1580 0.081 Uiso 1 1 calc GR . . . .
H49B H 1.0105 0.1709 -0.1494 0.081 Uiso 1 1 calc GR . . . .
H49C H 1.0547 0.2442 -0.1299 0.081 Uiso 1 1 calc GR . . . .
C50 C 1.02314(18) 0.2369(4) -0.0796(2) 0.0368(12) Uani 1 1 d . . . . .
C51 C 1.0397(2) 0.1601(4) -0.0459(2) 0.0429(14) Uani 1 1 d . . . . .
H51 H 1.0501 0.1081 -0.0583 0.052 Uiso 1 1 calc R . . . .
C52 C 1.04185(18) 0.1549(4) 0.0046(2) 0.0380(13) Uani 1 1 d . . . . .
C53 C 1.0572(3) 0.0658(4) 0.0351(3) 0.0566(17) Uani 1 1 d . . . . .
H53A H 1.0902 0.0728 0.0665 0.085 Uiso 1 1 calc GR . . . .
H53B H 1.0584 0.0176 0.0115 0.085 Uiso 1 1 calc GR . . . .
H53C H 1.0330 0.0490 0.0474 0.085 Uiso 1 1 calc GR . . . .
C54 C 0.9473(3) 0.5413(6) 0.1838(2) 0.067(2) Uani 1 1 d . . . . .
H54A H 0.9497 0.4784 0.1972 0.100 Uiso 1 1 calc GR . . . .
H54B H 0.9322 0.5807 0.2003 0.100 Uiso 1 1 calc GR . . . .
H54C H 0.9806 0.5641 0.1932 0.100 Uiso 1 1 calc GR . . . .
C55 C 0.9151(2) 0.5423(4) 0.1227(2) 0.0418(14) Uani 1 1 d . . . . .
C56 C 0.8707(2) 0.5927(5) 0.1008(2) 0.0492(16) Uani 1 1 d . . . . .
H56 H 0.8627 0.6249 0.1250 0.059 Uiso 1 1 calc R . . . .
C57 C 0.83756(19) 0.5988(4) 0.0457(2) 0.0368(12) Uani 1 1 d . . . . .
C58 C 0.7941(2) 0.6632(5) 0.0265(2) 0.0494(15) Uani 1 1 d . . . . .
H58A H 0.7657 0.6369 -0.0051 0.074 Uiso 1 1 calc GR . . . .
H58B H 0.8031 0.7221 0.0166 0.074 Uiso 1 1 calc GR . . . .
H58C H 0.7851 0.6728 0.0553 0.074 Uiso 1 1 calc GR . . . .
N7 N 1.1259(4) 0.1209(7) 0.1778(4) 0.056(3) Uani 0.5 1 d D U P . .
C60 C 1.0989(5) 0.0932(11) 0.1927(6) 0.073(4) Uani 0.5 1 d D U P . .
C61 C 1.0580(5) 0.0371(10) 0.1940(6) 0.070(4) Uani 0.5 1 d D U P . .
H61A H 1.0296 0.0768 0.1868 0.105 Uiso 0.5 1 calc DGR . P . .
H61B H 1.0702 0.0089 0.2297 0.105 Uiso 0.5 1 calc GR . P . .
H61C H 1.0476 -0.0110 0.1665 0.105 Uiso 0.5 1 calc GR . P . .
Cl1 Cl 0.95468(17) 0.2964(4) 0.19231(18) 0.0313(10) Uani 0.25 1 d D U P . .
Cl2 Cl 1.0359(2) 0.2390(5) 0.2914(2) 0.0552(15) Uani 0.25 1 d D U P . .
C59 C 0.9874(5) 0.1977(8) 0.2288(5) 0.029(4) Uani 0.25 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 Er1 3.8000(4) 5_765 ?
Er1 Er2 3.5032(3) . ?
Er1 Er2 3.8005(3) 5_765 ?
Er1 O1 2.325(3) . ?
Er1 O2 2.390(3) . ?
Er1 O3 2.369(3) . ?
Er1 O4 2.308(3) . ?
Er1 O5 2.289(3) . ?
Er1 O8 2.312(3) 5_765 ?
Er1 O8 2.339(3) . ?
Er1 N1 2.533(4) . ?
Er2 Er1 3.8005(3) 5_765 ?
Er2 O1 2.375(3) 5_765 ?
Er2 O2 2.354(3) . ?
Er2 O3 2.352(3) . ?
Er2 O6 2.302(3) . ?
Er2 O7 2.268(3) . ?
Er2 O8 2.281(3) . ?
Er2 N3 2.517(4) . ?
Er2 N5 2.494(4) . ?
O1 Er2 2.375(3) 5_765 ?
O1 C8 1.335(5) . ?
O2 C24 1.309(6) . ?
O3 C40 1.323(5) . ?
O4 C50 1.261(6) . ?
O5 C52 1.270(7) . ?
O6 C55 1.252(6) . ?
O7 C57 1.266(6) . ?
O8 Er1 2.312(3) 5_765 ?
O8 H8 1.0000 . ?
N1 C1 1.314(6) . ?
N1 C9 1.370(6) . ?
N2 C5 1.422(6) . ?
N2 C10 1.245(7) . ?
N3 C17 1.319(7) . ?
N3 C25 1.370(7) . ?
N4 C21 1.415(7) . ?
N4 C26 1.266(7) . ?
N5 C33 1.319(6) . ?
N5 C41 1.378(6) . ?
N6 C37 1.417(6) . ?
N6 C42 1.270(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.406(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(7) . ?
C4 C5 1.424(7) . ?
C4 C9 1.417(6) . ?
C5 C6 1.377(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(7) . ?
C8 C9 1.436(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.463(7) . ?
C11 C12 1.419(9) . ?
C11 C16 1.367(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.342(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.405(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.349(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.409(8) . ?
C20 C21 1.418(8) . ?
C20 C25 1.419(7) . ?
C21 C22 1.374(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.400(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(8) . ?
C24 C25 1.431(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.466(8) . ?
C27 C28 1.392(8) . ?
C27 C32 1.384(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.369(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.407(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.362(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.414(7) . ?
C36 C37 1.420(7) . ?
C36 C41 1.410(6) . ?
C37 C38 1.378(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.402(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(7) . ?
C40 C41 1.442(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.480(7) . ?
C43 C44 1.377(8) . ?
C43 C48 1.388(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.401(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.364(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(8) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.507(8) . ?
C50 C51 1.399(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(8) . ?
C52 C53 1.506(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C55 1.525(7) . ?
C55 C56 1.402(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.396(7) . ?
C57 C58 1.501(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N7 C60 1.158(8) . ?
C60 C61 1.506(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
Cl1 Cl2 0.932(7) 2_755 ?
Cl1 C59 1.775(9) . ?
Cl2 Cl1 0.932(7) 2_755 ?
Cl2 Cl2 2.323(11) 2_755 ?
Cl2 C59 1.785(9) . ?
Cl2 C59 0.899(11) 2_755 ?
C59 Cl2 0.899(11) 2_755 ?
C59 C59 1.07(2) 2_755 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Er1 Er1 Er2 54.891(7) 5_765 5_765 ?
Er2 Er1 Er1 62.562(7) . 5_765 ?
Er2 Er1 Er2 117.453(7) . 5_765 ?
O1 Er1 Er1 85.83(8) . 5_765 ?
O1 Er1 Er2 36.49(8) . 5_765 ?
O1 Er1 Er2 142.49(8) . . ?
O1 Er1 O2 143.42(11) . . ?
O1 Er1 O3 146.35(11) . . ?
O1 Er1 O8 102.41(11) . . ?
O1 Er1 N1 67.17(12) . . ?
O2 Er1 Er1 101.90(8) . 5_765 ?
O2 Er1 Er2 42.01(8) . . ?
O2 Er1 Er2 152.99(8) . 5_765 ?
O2 Er1 N1 76.47(12) . . ?
O3 Er1 Er1 70.41(8) . 5_765 ?
O3 Er1 Er2 110.53(8) . 5_765 ?
O3 Er1 Er2 41.91(8) . . ?
O3 Er1 O2 67.25(11) . . ?
O3 Er1 N1 136.50(12) . . ?
O4 Er1 Er1 109.11(9) . 5_765 ?
O4 Er1 Er2 123.72(8) . . ?
O4 Er1 Er2 79.38(9) . 5_765 ?
O4 Er1 O1 83.94(12) . . ?
O4 Er1 O2 125.12(12) . . ?
O4 Er1 O3 81.93(11) . . ?
O4 Er1 O8 140.77(11) . . ?
O4 Er1 O8 75.78(12) . 5_765 ?
O4 Er1 N1 140.53(12) . . ?
O5 Er1 Er1 169.76(9) . 5_765 ?
O5 Er1 Er2 124.85(9) . . ?
O5 Er1 Er2 117.21(9) . 5_765 ?
O5 Er1 O1 84.59(12) . . ?
O5 Er1 O2 83.82(12) . . ?
O5 Er1 O3 119.81(12) . . ?
O5 Er1 O4 73.43(13) . . ?
O5 Er1 O8 145.14(12) . . ?
O5 Er1 O8 141.92(12) . 5_765 ?
O5 Er1 N1 77.44(13) . . ?
O8 Er1 Er1 34.98(8) . 5_765 ?
O8 Er1 Er1 35.46(8) 5_765 5_765 ?
O8 Er1 Er2 40.08(7) . . ?
O8 Er1 Er2 83.45(8) . 5_765 ?
O8 Er1 Er2 90.96(8) 5_765 . ?
O8 Er1 Er2 33.91(7) 5_765 5_765 ?
O8 Er1 O1 70.30(11) 5_765 . ?
O8 Er1 O2 70.20(11) . . ?
O8 Er1 O2 132.98(11) 5_765 . ?
O8 Er1 O3 76.67(11) 5_765 . ?
O8 Er1 O3 71.52(11) . . ?
O8 Er1 O8 70.43(13) 5_765 . ?
O8 Er1 N1 115.62(11) 5_765 . ?
O8 Er1 N1 74.24(12) . . ?
N1 Er1 Er1 95.50(9) . 5_765 ?
N1 Er1 Er2 94.76(9) . . ?
N1 Er1 Er2 91.10(9) . 5_765 ?
Er1 Er2 Er1 62.546(7) . 5_765 ?
O1 Er2 Er1 92.23(8) 5_765 . ?
O1 Er2 Er1 35.61(7) 5_765 5_765 ?
O1 Er2 N3 157.66(12) 5_765 . ?
O1 Er2 N5 85.27(12) 5_765 . ?
O2 Er2 Er1 42.81(8) . . ?
O2 Er2 Er1 102.62(8) . 5_765 ?
O2 Er2 O1 135.00(11) . 5_765 ?
O2 Er2 N3 66.56(13) . . ?
O2 Er2 N5 107.39(13) . . ?
O3 Er2 Er1 70.52(8) . 5_765 ?
O3 Er2 Er1 42.29(7) . . ?
O3 Er2 O1 78.59(11) . 5_765 ?
O3 Er2 O2 68.12(11) . . ?
O3 Er2 N3 111.67(13) . . ?
O3 Er2 N5 67.17(12) . . ?
O6 Er2 Er1 100.39(8) . . ?
O6 Er2 Er1 93.37(9) . 5_765 ?
O6 Er2 O1 108.07(12) . 5_765 ?
O6 Er2 O2 83.86(12) . . ?
O6 Er2 O3 142.67(11) . . ?
O6 Er2 N3 76.33(13) . . ?
O6 Er2 N5 148.16(13) . . ?
O7 Er2 Er1 169.62(9) . . ?
O7 Er2 Er1 107.97(9) . 5_765 ?
O7 Er2 O1 80.50(12) . 5_765 ?
O7 Er2 O2 143.56(12) . . ?
O7 Er2 O3 141.26(11) . . ?
O7 Er2 O6 75.15(12) . . ?
O7 Er2 O8 128.44(12) . . ?
O7 Er2 N3 79.58(14) . . ?
O7 Er2 N5 78.94(13) . . ?
O8 Er2 Er1 34.42(8) . 5_765 ?
O8 Er2 Er1 41.32(8) . . ?
O8 Er2 O1 69.94(11) . 5_765 ?
O8 Er2 O2 71.83(11) . . ?
O8 Er2 O3 72.86(11) . . ?
O8 Er2 O6 75.30(12) . . ?
O8 Er2 N3 131.38(12) . . ?
O8 Er2 N5 136.30(12) . . ?
N3 Er2 Er1 108.76(10) . . ?
N3 Er2 Er1 165.50(9) . 5_765 ?
N5 Er2 Er1 112.19(10) . 5_765 ?
N5 Er2 Er1 108.02(10) . . ?
N5 Er2 N3 81.08(13) . . ?
Er1 O1 Er2 107.90(12) . 5_765 ?
C8 O1 Er1 119.2(3) . . ?
C8 O1 Er2 123.7(3) . 5_765 ?
Er2 O2 Er1 95.18(12) . . ?
C24 O2 Er1 141.5(3) . . ?
C24 O2 Er2 122.6(3) . . ?
Er2 O3 Er1 95.81(11) . . ?
C40 O3 Er1 144.6(3) . . ?
C40 O3 Er2 119.5(3) . . ?
C50 O4 Er1 136.7(3) . . ?
C52 O5 Er1 136.7(4) . . ?
C55 O6 Er2 134.6(3) . . ?
C57 O7 Er2 135.2(3) . . ?
Er1 O8 Er1 109.56(13) 5_765 . ?
Er1 O8 H8 112.1 . . ?
Er1 O8 H8 112.1 5_765 . ?
Er2 O8 Er1 98.60(12) . . ?
Er2 O8 Er1 111.68(12) . 5_765 ?
Er2 O8 H8 112.1 . . ?
C1 N1 Er1 128.4(3) . . ?
C1 N1 C9 118.1(4) . . ?
C9 N1 Er1 113.1(3) . . ?
C10 N2 C5 117.8(5) . . ?
C17 N3 Er2 126.6(4) . . ?
C17 N3 C25 117.8(5) . . ?
C25 N3 Er2 115.4(3) . . ?
C26 N4 C21 119.8(5) . . ?
C33 N5 Er2 127.0(3) . . ?
C33 N5 C41 117.8(4) . . ?
C41 N5 Er2 113.9(3) . . ?
C42 N6 C37 120.2(5) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(5) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(5) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 123.5(4) . . ?
C3 C4 C9 116.9(4) . . ?
C9 C4 C5 119.6(4) . . ?
N2 C5 C4 118.0(5) . . ?
C6 C5 N2 124.2(5) . . ?
C6 C5 C4 117.8(4) . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.6(5) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(5) . . ?
C8 C7 H7 119.4 . . ?
O1 C8 C7 123.8(4) . . ?
O1 C8 C9 118.7(4) . . ?
C7 C8 C9 117.5(4) . . ?
N1 C9 C4 122.7(4) . . ?
N1 C9 C8 116.5(4) . . ?
C4 C9 C8 120.8(4) . . ?
N2 C10 H10 117.7 . . ?
N2 C10 C11 124.6(6) . . ?
C11 C10 H10 117.7 . . ?
C12 C11 C10 117.9(6) . . ?
C16 C11 C10 123.2(6) . . ?
C16 C11 C12 118.9(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(7) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(7) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(6) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(7) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.7(7) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N3 C17 H17 118.4 . . ?
N3 C17 C18 123.2(6) . . ?
C18 C17 H17 118.4 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(5) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(5) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 123.6(5) . . ?
C19 C20 C25 116.7(5) . . ?
C21 C20 C25 119.6(5) . . ?
N4 C21 C20 116.9(5) . . ?
C22 C21 N4 124.4(6) . . ?
C22 C21 C20 118.7(5) . . ?
C21 C22 H22 118.9 . . ?
C21 C22 C23 122.2(6) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(5) . . ?
C24 C23 H23 119.4 . . ?
O2 C24 C23 123.9(5) . . ?
O2 C24 C25 118.6(5) . . ?
C23 C24 C25 117.6(5) . . ?
N3 C25 C20 122.5(5) . . ?
N3 C25 C24 116.8(5) . . ?
C20 C25 C24 120.8(5) . . ?
N4 C26 H26 119.5 . . ?
N4 C26 C27 121.0(5) . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 120.3(5) . . ?
C32 C27 C26 120.7(5) . . ?
C32 C27 C28 119.1(5) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(6) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(6) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(6) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(6) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.4(6) . . ?
C31 C32 H32 119.8 . . ?
N5 C33 H33 118.2 . . ?
N5 C33 C34 123.6(5) . . ?
C34 C33 H33 118.2 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 118.9(5) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(5) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C37 122.8(4) . . ?
C41 C36 C35 117.4(5) . . ?
C41 C36 C37 119.8(4) . . ?
N6 C37 C36 117.5(4) . . ?
C38 C37 N6 124.5(5) . . ?
C38 C37 C36 117.9(4) . . ?
C37 C38 H38 118.8 . . ?
C37 C38 C39 122.5(5) . . ?
C39 C38 H38 118.8 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.5(5) . . ?
C40 C39 H39 119.3 . . ?
O3 C40 C39 124.9(4) . . ?
O3 C40 C41 118.0(4) . . ?
C39 C40 C41 117.0(4) . . ?
N5 C41 C36 122.3(4) . . ?
N5 C41 C40 116.6(4) . . ?
C36 C41 C40 121.1(4) . . ?
N6 C42 H42 119.1 . . ?
N6 C42 C43 121.8(5) . . ?
C43 C42 H42 119.1 . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 C48 118.3(5) . . ?
C48 C43 C42 121.3(5) . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.7(6) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(6) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(5) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 119.9(6) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 H48 119.5 . . ?
C47 C48 C43 121.1(6) . . ?
C47 C48 H48 119.4 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
O4 C50 C49 117.5(5) . . ?
O4 C50 C51 123.9(5) . . ?
C51 C50 C49 118.7(5) . . ?
C50 C51 H51 117.8 . . ?
C52 C51 C50 124.3(5) . . ?
C52 C51 H51 117.8 . . ?
O5 C52 C51 124.5(5) . . ?
O5 C52 C53 116.8(5) . . ?
C51 C52 C53 118.8(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
O6 C55 C54 116.6(5) . . ?
O6 C55 C56 125.1(5) . . ?
C56 C55 C54 118.2(5) . . ?
C55 C56 H56 117.9 . . ?
C57 C56 C55 124.3(5) . . ?
C57 C56 H56 117.9 . . ?
O7 C57 C56 124.5(5) . . ?
O7 C57 C58 115.9(5) . . ?
C56 C57 C58 119.6(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N7 C60 C61 159.3(16) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Cl2 Cl1 C59 13.9(7) 2_755 . ?
Cl1 Cl2 Cl2 114.7(5) 2_755 2_755 ?
Cl1 Cl2 C59 135.0(7) 2_755 . ?
C59 Cl2 Cl1 151.6(14) 2_755 2_755 ?
C59 Cl2 Cl2 20.4(4) . 2_755 ?
C59 Cl2 Cl2 43.7(8) 2_755 2_755 ?
C59 Cl2 C59 27.4(11) 2_755 . ?
Cl1 C59 Cl2 105.9(6) . . ?
Cl2 C59 Cl1 14.4(7) 2_755 . ?
Cl2 C59 Cl2 115.9(11) 2_755 . ?
Cl2 C59 C59 129.9(17) 2_755 2_755 ?
C59 C59 Cl1 123.8(7) 2_755 . ?
C59 C59 Cl2 22.7(7) 2_755 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 C8 C7 157.0(4) . . . . ?
Er1 O1 C8 C9 -24.4(6) . . . . ?
Er1 O2 C24 C23 15.3(8) . . . . ?
Er1 O2 C24 C25 -164.1(3) . . . . ?
Er1 O3 C40 C39 -14.5(9) . . . . ?
Er1 O3 C40 C41 165.6(4) . . . . ?
Er1 O4 C50 C49 -173.7(4) . . . . ?
Er1 O4 C50 C51 6.7(8) . . . . ?
Er1 O5 C52 C51 -2.3(8) . . . . ?
Er1 O5 C52 C53 178.4(4) . . . . ?
Er1 N1 C1 C2 172.2(4) . . . . ?
Er1 N1 C9 C4 -171.2(4) . . . . ?
Er1 N1 C9 C8 10.2(5) . . . . ?
Er2 O1 C8 C7 -60.3(6) 5_765 . . . ?
Er2 O1 C8 C9 118.3(4) 5_765 . . . ?
Er2 O2 C24 C23 -177.4(4) . . . . ?
Er2 O2 C24 C25 3.1(6) . . . . ?
Er2 O3 C40 C39 159.5(4) . . . . ?
Er2 O3 C40 C41 -20.4(6) . . . . ?
Er2 O6 C55 C54 177.4(5) . . . . ?
Er2 O6 C55 C56 -3.2(10) . . . . ?
Er2 O7 C57 C56 -15.0(9) . . . . ?
Er2 O7 C57 C58 165.6(4) . . . . ?
Er2 N3 C17 C18 -178.0(4) . . . . ?
Er2 N3 C25 C20 179.9(4) . . . . ?
Er2 N3 C25 C24 -0.3(5) . . . . ?
Er2 N5 C33 C34 168.0(5) . . . . ?
Er2 N5 C41 C36 -165.9(4) . . . . ?
Er2 N5 C41 C40 13.3(6) . . . . ?
O1 C8 C9 N1 7.9(7) . . . . ?
O1 C8 C9 C4 -170.8(4) . . . . ?
O2 C24 C25 N3 -1.7(7) . . . . ?
O2 C24 C25 C20 178.1(4) . . . . ?
O3 C40 C41 N5 3.5(7) . . . . ?
O3 C40 C41 C36 -177.3(4) . . . . ?
O4 C50 C51 C52 1.2(9) . . . . ?
O6 C55 C56 C57 1.3(11) . . . . ?
N1 C1 C2 C3 -1.8(8) . . . . ?
N2 C5 C6 C7 -177.2(5) . . . . ?
N2 C10 C11 C12 176.1(6) . . . . ?
N2 C10 C11 C16 -3.6(9) . . . . ?
N3 C17 C18 C19 -0.1(8) . . . . ?
N4 C21 C22 C23 176.8(5) . . . . ?
N4 C26 C27 C28 12.4(9) . . . . ?
N4 C26 C27 C32 -167.4(6) . . . . ?
N5 C33 C34 C35 -3.7(10) . . . . ?
N6 C37 C38 C39 -175.7(5) . . . . ?
N6 C42 C43 C44 167.2(6) . . . . ?
N6 C42 C43 C48 -12.7(8) . . . . ?
C1 N1 C9 C4 2.8(7) . . . . ?
C1 N1 C9 C8 -175.9(4) . . . . ?
C1 C2 C3 C4 2.1(8) . . . . ?
C2 C3 C4 C5 179.3(5) . . . . ?
C2 C3 C4 C9 -0.1(7) . . . . ?
C3 C4 C5 N2 -0.6(8) . . . . ?
C3 C4 C5 C6 177.7(5) . . . . ?
C3 C4 C9 N1 -2.4(7) . . . . ?
C3 C4 C9 C8 176.2(5) . . . . ?
C4 C5 C6 C7 4.6(9) . . . . ?
C5 N2 C10 C11 -178.3(5) . . . . ?
C5 C4 C9 N1 178.1(5) . . . . ?
C5 C4 C9 C8 -3.3(7) . . . . ?
C5 C6 C7 C8 0.2(9) . . . . ?
C6 C7 C8 O1 172.2(5) . . . . ?
C6 C7 C8 C9 -6.3(8) . . . . ?
C7 C8 C9 N1 -173.5(5) . . . . ?
C7 C8 C9 C4 7.9(7) . . . . ?
C9 N1 C1 C2 -0.7(7) . . . . ?
C9 C4 C5 N2 178.8(5) . . . . ?
C9 C4 C5 C6 -2.9(8) . . . . ?
C10 N2 C5 C4 -155.3(5) . . . . ?
C10 N2 C5 C6 26.5(8) . . . . ?
C10 C11 C12 C13 -179.8(6) . . . . ?
C10 C11 C16 C15 -179.4(6) . . . . ?
C11 C12 C13 C14 -0.7(10) . . . . ?
C12 C11 C16 C15 0.9(9) . . . . ?
C12 C13 C14 C15 0.5(11) . . . . ?
C13 C14 C15 C16 0.4(11) . . . . ?
C14 C15 C16 C11 -1.1(10) . . . . ?
C16 C11 C12 C13 0.0(9) . . . . ?
C17 N3 C25 C20 4.3(7) . . . . ?
C17 N3 C25 C24 -176.0(5) . . . . ?
C17 C18 C19 C20 1.9(8) . . . . ?
C18 C19 C20 C21 177.1(5) . . . . ?
C18 C19 C20 C25 -0.6(8) . . . . ?
C19 C20 C21 N4 6.2(8) . . . . ?
C19 C20 C21 C22 -176.8(5) . . . . ?
C19 C20 C25 N3 -2.6(7) . . . . ?
C19 C20 C25 C24 177.7(5) . . . . ?
C20 C21 C22 C23 0.1(9) . . . . ?
C21 N4 C26 C27 -176.7(5) . . . . ?
C21 C20 C25 N3 179.7(5) . . . . ?
C21 C20 C25 C24 -0.1(8) . . . . ?
C21 C22 C23 C24 -1.6(9) . . . . ?
C22 C23 C24 O2 -177.2(5) . . . . ?
C22 C23 C24 C25 2.3(8) . . . . ?
C23 C24 C25 N3 178.8(4) . . . . ?
C23 C24 C25 C20 -1.4(7) . . . . ?
C25 N3 C17 C18 -2.9(8) . . . . ?
C25 C20 C21 N4 -176.2(5) . . . . ?
C25 C20 C21 C22 0.8(8) . . . . ?
C26 N4 C21 C20 -145.8(6) . . . . ?
C26 N4 C21 C22 37.4(9) . . . . ?
C26 C27 C28 C29 -178.6(5) . . . . ?
C26 C27 C32 C31 177.0(6) . . . . ?
C27 C28 C29 C30 1.9(9) . . . . ?
C28 C27 C32 C31 -2.8(9) . . . . ?
C28 C29 C30 C31 -3.6(10) . . . . ?
C29 C30 C31 C32 2.0(10) . . . . ?
C30 C31 C32 C27 1.2(10) . . . . ?
C32 C27 C28 C29 1.3(9) . . . . ?
C33 N5 C41 C36 1.8(8) . . . . ?
C33 N5 C41 C40 -179.0(5) . . . . ?
C33 C34 C35 C36 1.3(9) . . . . ?
C34 C35 C36 C37 -176.5(6) . . . . ?
C34 C35 C36 C41 2.3(8) . . . . ?
C35 C36 C37 N6 -1.9(8) . . . . ?
C35 C36 C37 C38 -178.9(5) . . . . ?
C35 C36 C41 N5 -4.0(8) . . . . ?
C35 C36 C41 C40 176.8(5) . . . . ?
C36 C37 C38 C39 1.0(8) . . . . ?
C37 N6 C42 C43 174.8(5) . . . . ?
C37 C36 C41 N5 174.9(5) . . . . ?
C37 C36 C41 C40 -4.3(8) . . . . ?
C37 C38 C39 C40 -2.6(8) . . . . ?
C38 C39 C40 O3 -179.3(5) . . . . ?
C38 C39 C40 C41 0.6(7) . . . . ?
C39 C40 C41 N5 -176.4(4) . . . . ?
C39 C40 C41 C36 2.8(7) . . . . ?
C41 N5 C33 C34 2.1(9) . . . . ?
C41 C36 C37 N6 179.3(5) . . . . ?
C41 C36 C37 C38 2.3(8) . . . . ?
C42 N6 C37 C36 141.0(5) . . . . ?
C42 N6 C37 C38 -42.3(8) . . . . ?
C42 C43 C44 C45 -177.8(6) . . . . ?
C42 C43 C48 C47 179.3(5) . . . . ?
C43 C44 C45 C46 -2.2(10) . . . . ?
C44 C43 C48 C47 -0.6(9) . . . . ?
C44 C45 C46 C47 0.6(10) . . . . ?
C45 C46 C47 C48 1.0(9) . . . . ?
C46 C47 C48 C43 -1.0(9) . . . . ?
C48 C43 C44 C45 2.1(9) . . . . ?
C49 C50 C51 C52 -178.4(5) . . . . ?
C50 C51 C52 O5 -3.3(9) . . . . ?
C50 C51 C52 C53 176.0(5) . . . . ?
C54 C55 C56 C57 -179.3(7) . . . . ?
C55 C56 C57 O7 7.5(11) . . . . ?
C55 C56 C57 C58 -173.1(6) . . . . ?
Cl1 Cl2 C59 Cl1 3.6(17) 2_755 . . . ?
Cl1 Cl2 C59 Cl2 -8(2) 2_755 . . 2_755 ?
Cl1 Cl2 C59 C59 -141(3) 2_755 . . 2_755 ?
Cl2 Cl1 C59 Cl2 -136(3) 2_755 . . . ?
Cl2 Cl1 C59 C59 -120(5) 2_755 . . 2_755 ?
Cl2 Cl2 C59 Cl1 11.2(10) 2_755 . . . ?
Cl2 Cl2 C59 C59 -133(5) 2_755 . . 2_755 ?
C59 Cl2 C59 Cl1 144(4) 2_755 . . . ?
C59 Cl2 C59 Cl2 133(5) 2_755 . . 2_755 ?

_olex2_submission_special_instructions 'No special instructions were received'
