# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1486219'
_audit_update_record             
;
2016-11-04 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2016-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C152 H122 N10 O24 Y4, 2(C H2 Cl2), 2(C2 H3 N), C2 H5 N O, H2 O'
_chemical_formula_sum            'C160 H139 Cl4 N13 O26 Y4'
_chemical_formula_weight         3157.28
_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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4182(13)
_cell_length_b                   27.226(2)
_cell_length_c                   19.1981(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.194(2)
_cell_angle_gamma                90
_cell_volume                     7439.3(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11056
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.728
_exptl_absorpt_coefficient_mu    1.692
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3240
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63718
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         3.108
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9785
	          2theta: -15.0785
scan:
	Number of images: 300
	           Slice: -105.0000 - 45.0000
	     Image width: 0.5000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9785
	          2theta: -15.0785
scan:
	Number of images: 200
	           Slice: -105.0000 - -5.0000
	     Image width: 0.5000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9785
	          2theta: -15.0785
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.063637
_diffrn_orient_matrix_UB_12      -0.017320
_diffrn_orient_matrix_UB_13      0.024222
_diffrn_orient_matrix_UB_21      -0.000122
_diffrn_orient_matrix_UB_22      -0.030029
_diffrn_orient_matrix_UB_23      -0.021151
_diffrn_orient_matrix_UB_31      0.029712
_diffrn_orient_matrix_UB_32      0.025030
_diffrn_orient_matrix_UB_33      -0.035707
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9379
_reflns_number_total             13018
_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       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.113
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         13018
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0751P)²+27.2907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1736
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{O13, N7}
3. Restrained distances
 N7-C81
 2.66 with sigma of 0.01
 C80-C81
 1.54 with sigma of 0.01
 N7-C80
 1.12 with sigma of 0.01
 C78-C79
 1.54 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N7 \\sim C80 \\sim C81: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N7) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq, Uanis(O13') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N7) = Uanis(O13)
5. Others
 Fixed Sof: O13(0.5) N7(0.5) C80(0.5) C81(0.5) O13'(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C69(H69),
  C70(H70), C71(H71), C72(H72), C73(H73), C74(H74)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C79(H79A,H79B,
 H79C)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.55410(3) 0.04995(2) 0.44970(3) 0.02020(14) Uani 1 1 d . . . . .
Y2 Y 0.74858(3) 0.15091(2) 0.23804(3) 0.02331(15) Uani 1 1 d . . . . .
O1 O 0.4128(2) 0.02129(12) 0.48008(17) 0.0205(7) Uani 1 1 d . . . . .
O2 O 0.7072(2) 0.07222(14) 0.44652(19) 0.0309(9) Uani 1 1 d . . . . .
O3 O 0.9572(3) 0.13105(15) 0.3504(2) 0.0365(10) Uani 1 1 d . . . . .
H3 H 0.9682 0.1447 0.3133 0.055 Uiso 1 1 calc GR . . . .
O4 O 0.5115(3) 0.13057(13) 0.4560(2) 0.0296(9) Uani 1 1 d . . . . .
O5 O 0.5983(3) 0.07593(12) 0.56415(18) 0.0263(8) Uani 1 1 d . . . . .
O6 O 0.6103(3) 0.19555(13) 0.2289(2) 0.0316(9) Uani 1 1 d . . . . .
O7 O 0.7781(3) 0.21647(13) 0.3108(2) 0.0350(9) Uani 1 1 d . . . . .
O8 O 0.7470(3) 0.19986(14) 0.14038(19) 0.0312(9) Uani 1 1 d . . . . .
O9 O 0.9058(2) 0.17360(13) 0.22894(19) 0.0295(9) Uani 1 1 d . . . . .
O10 O 0.8219(3) 0.07995(14) 0.2090(2) 0.0350(9) Uani 1 1 d . . . . .
O11 O 0.6399(3) 0.10543(13) 0.1638(2) 0.0310(9) Uani 1 1 d . . . . .
O12 O 0.5729(3) -0.01171(14) 0.3685(2) 0.0366(10) Uani 1 1 d . . . . .
N1 N 0.4195(3) 0.06543(15) 0.3579(2) 0.0220(9) Uani 1 1 d . . . . .
N2 N 0.5883(3) 0.09188(15) 0.3387(2) 0.0240(10) Uani 1 1 d . . . . .
N3 N 0.6799(3) 0.10512(15) 0.3336(2) 0.0239(10) Uani 1 1 d . . . . .
N4 N 0.8618(3) 0.12249(16) 0.3452(2) 0.0264(10) Uani 1 1 d . . . . .
N5 N 0.5752(5) -0.0844(2) 0.3106(3) 0.0567(16) Uani 1 1 d . . . . .
C1 C 0.3327(4) 0.05550(17) 0.3736(3) 0.0220(11) Uani 1 1 d . . . . .
C2 C 0.3305(4) 0.03193(17) 0.4394(3) 0.0216(11) Uani 1 1 d . . . . .
C3 C 0.2432(4) 0.02232(19) 0.4579(3) 0.0287(12) Uani 1 1 d . . . . .
H3A H 0.2391 0.0069 0.5017 0.034 Uiso 1 1 calc R . . . .
C4 C 0.1605(4) 0.0352(2) 0.4122(3) 0.0326(13) Uani 1 1 d . . . . .
H4 H 0.1015 0.0274 0.4254 0.039 Uiso 1 1 calc R . . . .
C5 C 0.1621(4) 0.05842(19) 0.3499(3) 0.0287(12) Uani 1 1 d . . . . .
H5 H 0.1048 0.0673 0.3209 0.034 Uiso 1 1 calc R . . . .
C6 C 0.2484(4) 0.06936(18) 0.3283(3) 0.0255(12) Uani 1 1 d . . . . .
C7 C 0.2597(4) 0.0944(2) 0.2659(3) 0.0298(13) Uani 1 1 d . . . . .
H7 H 0.2060 0.1046 0.2339 0.036 Uiso 1 1 calc R . . . .
C8 C 0.3473(4) 0.1041(2) 0.2514(3) 0.0302(13) Uani 1 1 d . . . . .
H8 H 0.3544 0.1207 0.2091 0.036 Uiso 1 1 calc R . . . .
C9 C 0.4266(4) 0.08978(19) 0.2984(3) 0.0248(12) Uani 1 1 d . . . . .
C10 C 0.5221(4) 0.10317(19) 0.2884(3) 0.0257(12) Uani 1 1 d . . . . .
H10 H 0.5342 0.1193 0.2469 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7343(4) 0.09255(18) 0.3939(3) 0.0264(12) Uani 1 1 d . . . . .
C12 C 0.8374(4) 0.10297(19) 0.3997(3) 0.0271(12) Uani 1 1 d . . . . .
C13 C 0.9017(4) 0.0904(2) 0.4658(3) 0.0417(16) Uani 1 1 d . . . . .
H13A H 0.9437 0.0637 0.4564 0.062 Uiso 1 1 calc GR . . . .
H13B H 0.8648 0.0798 0.5017 0.062 Uiso 1 1 calc GR . . . .
H13C H 0.9390 0.1193 0.4828 0.062 Uiso 1 1 calc GR . . . .
C14 C 0.4504(5) 0.2222(2) 0.4078(4) 0.0485(17) Uani 1 1 d . . . . .
H14 H 0.4128 0.1946 0.3915 0.058 Uiso 1 1 calc R . . . .
C15 C 0.4264(6) 0.2681(3) 0.3802(5) 0.070(2) Uani 1 1 d . . . . .
H15 H 0.3716 0.2720 0.3460 0.084 Uiso 1 1 calc R . . . .
C16 C 0.4806(6) 0.3075(3) 0.4017(4) 0.066(2) Uani 1 1 d . . . . .
H16 H 0.4615 0.3393 0.3847 0.079 Uiso 1 1 calc R . . . .
C17 C 0.5629(6) 0.3019(2) 0.4478(4) 0.0520(19) Uani 1 1 d . . . . .
H17 H 0.6034 0.3292 0.4596 0.062 Uiso 1 1 calc R . . . .
C18 C 0.5867(5) 0.2561(2) 0.4772(3) 0.0376(14) Uani 1 1 d . . . . .
H18 H 0.6431 0.2523 0.5099 0.045 Uiso 1 1 calc R . . . .
C19 C 0.5287(4) 0.21601(19) 0.4590(3) 0.0304(13) Uani 1 1 d . . . . .
C20 C 0.5480(4) 0.16628(19) 0.4920(3) 0.0271(12) Uani 1 1 d . . . . .
C21 C 0.5995(4) 0.16216(19) 0.5606(3) 0.0294(13) Uani 1 1 d . . . . .
H21 H 0.6226 0.1912 0.5849 0.035 Uiso 1 1 calc R . . . .
C22 C 0.6178(4) 0.11661(19) 0.5940(3) 0.0258(12) Uani 1 1 d . . . . .
C23 C 0.6606(4) 0.1140(2) 0.6707(3) 0.0302(13) Uani 1 1 d . . . . .
C24 C 0.6673(4) 0.1533(2) 0.7163(3) 0.0387(14) Uani 1 1 d . . . . .
H24 H 0.6459 0.1847 0.6993 0.046 Uiso 1 1 calc R . . . .
C25 C 0.7048(5) 0.1474(3) 0.7864(3) 0.0512(18) Uani 1 1 d . . . . .
H25 H 0.7088 0.1748 0.8173 0.061 Uiso 1 1 calc R . . . .
C26 C 0.7359(6) 0.1029(3) 0.8119(4) 0.059(2) Uani 1 1 d . . . . .
H26 H 0.7615 0.0993 0.8604 0.071 Uiso 1 1 calc R . . . .
C27 C 0.7303(6) 0.0629(3) 0.7672(4) 0.067(2) Uani 1 1 d . . . . .
H27 H 0.7514 0.0316 0.7848 0.080 Uiso 1 1 calc R . . . .
C28 C 0.6938(5) 0.0688(2) 0.6966(3) 0.0476(17) Uani 1 1 d . . . . .
H28 H 0.6914 0.0415 0.6656 0.057 Uiso 1 1 calc R . . . .
C29 C 0.4678(4) 0.2331(2) 0.1290(3) 0.0385(15) Uani 1 1 d . . . . .
H29 H 0.4914 0.2013 0.1218 0.046 Uiso 1 1 calc R . . . .
C30 C 0.3934(4) 0.2515(3) 0.0817(4) 0.0499(18) Uani 1 1 d . . . . .
H30 H 0.3678 0.2329 0.0413 0.060 Uiso 1 1 calc R . . . .
C31 C 0.3563(5) 0.2972(3) 0.0937(4) 0.055(2) Uani 1 1 d . . . . .
H31 H 0.3055 0.3101 0.0613 0.066 Uiso 1 1 calc R . . . .
C32 C 0.3931(5) 0.3235(3) 0.1522(4) 0.056(2) Uani 1 1 d . . . . .
H32 H 0.3659 0.3542 0.1611 0.068 Uiso 1 1 calc R . . . .
C33 C 0.4697(5) 0.3062(2) 0.1986(4) 0.0485(17) Uani 1 1 d . . . . .
H33 H 0.4956 0.3254 0.2383 0.058 Uiso 1 1 calc R . . . .
C34 C 0.5087(4) 0.2607(2) 0.1871(3) 0.0368(14) Uani 1 1 d . . . . .
C35 C 0.5965(4) 0.2410(2) 0.2321(3) 0.0312(13) Uani 1 1 d . . . . .
C36 C 0.6593(4) 0.2742(2) 0.2705(3) 0.0356(14) Uani 1 1 d . . . . .
H36 H 0.6426 0.3080 0.2698 0.043 Uiso 1 1 calc R . . . .
C37 C 0.7455(4) 0.2600(2) 0.3098(3) 0.0305(13) Uani 1 1 d . . . . .
C38 C 0.8084(4) 0.2968(2) 0.3514(3) 0.0323(13) Uani 1 1 d . . . . .
C39 C 0.7774(5) 0.3420(2) 0.3718(4) 0.0427(16) Uani 1 1 d . . . . .
H39 H 0.7134 0.3511 0.3587 0.051 Uiso 1 1 calc R . . . .
C40 C 0.8400(5) 0.3741(2) 0.4115(4) 0.0532(18) Uani 1 1 d . . . . .
H40 H 0.8181 0.4049 0.4255 0.064 Uiso 1 1 calc R . . . .
C41 C 0.9326(5) 0.3619(2) 0.4305(4) 0.0462(16) Uani 1 1 d . . . . .
H41 H 0.9747 0.3839 0.4580 0.055 Uiso 1 1 calc R . . . .
C42 C 0.9643(5) 0.3173(2) 0.4094(4) 0.0488(17) Uani 1 1 d . . . . .
H42 H 1.0287 0.3088 0.4214 0.059 Uiso 1 1 calc R . . . .
C43 C 0.9025(4) 0.2851(2) 0.3710(3) 0.0425(15) Uani 1 1 d . . . . .
H43 H 0.9249 0.2543 0.3576 0.051 Uiso 1 1 calc R . . . .
C44 C 0.6557(4) 0.2626(2) 0.0412(3) 0.0371(14) Uani 1 1 d . . . . .
H44 H 0.6215 0.2379 0.0611 0.044 Uiso 1 1 calc R . . . .
C45 C 0.6081(5) 0.2954(2) -0.0063(3) 0.0441(16) Uani 1 1 d . . . . .
H45 H 0.5418 0.2928 -0.0187 0.053 Uiso 1 1 calc R . . . .
C46 C 0.6548(5) 0.3316(2) -0.0359(3) 0.0445(16) Uani 1 1 d . . . . .
H46 H 0.6214 0.3547 -0.0675 0.053 Uiso 1 1 calc R . . . .
C47 C 0.7517(5) 0.3340(2) -0.0189(4) 0.0499(18) Uani 1 1 d . . . . .
H47 H 0.7855 0.3583 -0.0400 0.060 Uiso 1 1 calc R . . . .
C48 C 0.7991(4) 0.3011(2) 0.0289(4) 0.0457(17) Uani 1 1 d . . . . .
H48 H 0.8655 0.3032 0.0404 0.055 Uiso 1 1 calc R . . . .
C49 C 0.7519(4) 0.2649(2) 0.0603(3) 0.0312(13) Uani 1 1 d . . . . .
C50 C 0.7995(4) 0.2293(2) 0.1142(3) 0.0288(12) Uani 1 1 d . . . . .
C51 C 0.8979(4) 0.2301(2) 0.1349(3) 0.0324(13) Uani 1 1 d . . . . .
H51 H 0.9339 0.2508 0.1097 0.039 Uiso 1 1 calc R . . . .
C52 C 0.9446(4) 0.20259(19) 0.1896(3) 0.0276(12) Uani 1 1 d . . . . .
C53 C 1.0500(4) 0.20628(19) 0.2059(3) 0.0275(12) Uani 1 1 d . . . . .
C54 C 1.0952(4) 0.2117(2) 0.2745(3) 0.0347(14) Uani 1 1 d . . . . .
H54 H 1.0595 0.2119 0.3120 0.042 Uiso 1 1 calc R . . . .
C55 C 1.1919(4) 0.2170(2) 0.2892(4) 0.0405(15) Uani 1 1 d . . . . .
H55 H 1.2224 0.2212 0.3365 0.049 Uiso 1 1 calc R . . . .
C56 C 1.2440(4) 0.2160(2) 0.2341(4) 0.0450(17) Uani 1 1 d . . . . .
H56 H 1.3102 0.2203 0.2437 0.054 Uiso 1 1 calc R . . . .
C57 C 1.1994(4) 0.2089(2) 0.1653(4) 0.0428(16) Uani 1 1 d . . . . .
H57 H 1.2352 0.2071 0.1279 0.051 Uiso 1 1 calc R . . . .
C58 C 1.1031(4) 0.2044(2) 0.1514(3) 0.0373(14) Uani 1 1 d . . . . .
H58 H 1.0726 0.2000 0.1041 0.045 Uiso 1 1 calc R . . . .
C59 C 0.9399(5) -0.0007(2) 0.2444(4) 0.0481(17) Uani 1 1 d . . . . .
H59 H 0.9398 0.0235 0.2801 0.058 Uiso 1 1 calc R . . . .
C60 C 1.0101(5) -0.0353(3) 0.2518(4) 0.0566(19) Uani 1 1 d . . . . .
H60 H 1.0570 -0.0357 0.2926 0.068 Uiso 1 1 calc R . . . .
C61 C 1.0112(5) -0.0697(2) 0.1983(4) 0.058(2) Uani 1 1 d . . . . .
H61 H 1.0594 -0.0938 0.2026 0.069 Uiso 1 1 calc R . . . .
C62 C 0.9425(5) -0.0691(2) 0.1387(4) 0.0529(19) Uani 1 1 d . . . . .
H62 H 0.9445 -0.0923 0.1021 0.063 Uiso 1 1 calc R . . . .
C63 C 0.8715(5) -0.0349(2) 0.1328(4) 0.0471(17) Uani 1 1 d . . . . .
H63 H 0.8240 -0.0348 0.0924 0.057 Uiso 1 1 calc R . . . .
C64 C 0.8691(4) -0.0001(2) 0.1862(4) 0.0384(15) Uani 1 1 d . . . . .
C65 C 0.7950(4) 0.0390(2) 0.1806(3) 0.0352(14) Uani 1 1 d . . . . .
C66 C 0.7044(4) 0.0280(2) 0.1478(3) 0.0409(15) Uani 1 1 d . . . . .
H66 H 0.6922 -0.0039 0.1284 0.049 Uiso 1 1 calc R . . . .
C67 C 0.6308(4) 0.0614(2) 0.1420(3) 0.0360(14) Uani 1 1 d . . . . .
C68 C 0.5324(4) 0.0460(2) 0.1109(3) 0.0402(15) Uani 1 1 d . . . . .
C69 C 0.5077(5) -0.0020(3) 0.0914(5) 0.070(2) Uani 1 1 d . . . . .
H69 H 0.5549 -0.0267 0.0954 0.084 Uiso 1 1 calc R . . . .
C70 C 0.4151(6) -0.0143(3) 0.0661(6) 0.084(3) Uani 1 1 d . . . . .
H70 H 0.3995 -0.0474 0.0533 0.101 Uiso 1 1 calc R . . . .
C71 C 0.3471(5) 0.0202(3) 0.0595(4) 0.058(2) Uani 1 1 d . . . . .
H71 H 0.2835 0.0114 0.0436 0.070 Uiso 1 1 calc R . . . .
C72 C 0.3704(5) 0.0676(3) 0.0757(3) 0.0490(17) Uani 1 1 d . . . . .
H72 H 0.3232 0.0923 0.0695 0.059 Uiso 1 1 calc R . . . .
C73 C 0.4626(4) 0.0800(3) 0.1013(3) 0.0438(16) Uani 1 1 d . . . . .
H73 H 0.4775 0.1134 0.1124 0.053 Uiso 1 1 calc R . . . .
C74 C 0.5800(4) -0.0567(2) 0.3661(4) 0.0436(16) Uani 1 1 d . . . . .
H74 H 0.5901 -0.0732 0.4103 0.052 Uiso 1 1 calc R . . . .
C75 C 0.5470(8) -0.0619(4) 0.2414(4) 0.090(3) Uani 1 1 d . . . . .
H75A H 0.5286 -0.0277 0.2474 0.135 Uiso 1 1 calc GR . . . .
H75B H 0.4937 -0.0801 0.2155 0.135 Uiso 1 1 calc GR . . . .
H75C H 0.5998 -0.0629 0.2150 0.135 Uiso 1 1 calc GR . . . .
C76 C 0.5838(6) -0.1364(3) 0.3094(5) 0.078(3) Uani 1 1 d . . . . .
H76A H 0.5985 -0.1488 0.3579 0.117 Uiso 1 1 calc GR . . . .
H76B H 0.6344 -0.1454 0.2833 0.117 Uiso 1 1 calc GR . . . .
H76C H 0.5245 -0.1508 0.2863 0.117 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.8646(2) 0.07134(11) -0.00245(15) 0.1019(8) Uani 1 1 d . . . . .
Cl2 Cl 0.7074(3) 0.13959(14) -0.01567(18) 0.1404(14) Uani 1 1 d . . . . .
C77 C 0.8149(8) 0.1208(4) 0.0341(5) 0.095(3) Uani 1 1 d . . . . .
H77A H 0.8595 0.1487 0.0383 0.114 Uiso 1 1 calc R . . . .
H77B H 0.8044 0.1120 0.0823 0.114 Uiso 1 1 calc R . . . .
N6 N 0.1424(5) 0.0930(3) 0.0366(5) 0.086(2) Uani 1 1 d . . . . .
C78 C 0.1058(6) 0.0759(3) 0.0758(4) 0.064(2) Uani 1 1 d D . . . .
C79 C 0.0598(8) 0.0513(5) 0.1297(5) 0.125(5) Uani 1 1 d D . . . .
H79A H 0.0173 0.0257 0.1073 0.187 Uiso 1 1 calc GR . . . .
H79B H 0.0238 0.0754 0.1522 0.187 Uiso 1 1 calc GR . . . .
H79C H 0.1076 0.0363 0.1654 0.187 Uiso 1 1 calc GR . . . .
O13 O 0.9159(4) 0.9635(3) 0.4155(3) 0.0729(18) Uani 0.5 1 d . U P A 1
N7 N 0.9159(4) 0.9635(3) 0.4155(3) 0.0729(18) Uani 0.5 1 d D U P A 1
C80 C 0.8908(11) 0.9280(4) 0.3947(7) 0.058(4) Uani 0.5 1 d D U P A 1
C81 C 0.8460(11) 0.8838(4) 0.3537(8) 0.063(4) Uani 0.5 1 d D U P A 1
O13' O 0.8054(5) 0.9053(3) 0.2921(5) 0.038(2) Uani 0.5 1 d . U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y1 3.8111(9) 3_656 ?
Y1 O1 2.367(3) 3_656 ?
Y1 O1 2.341(3) . ?
Y1 O2 2.300(4) . ?
Y1 O4 2.288(4) . ?
Y1 O5 2.299(4) . ?
Y1 O12 2.336(4) . ?
Y1 N1 2.441(4) . ?
Y1 N2 2.535(4) . ?
Y2 O6 2.318(4) . ?
Y2 O7 2.264(4) . ?
Y2 O8 2.298(3) . ?
Y2 O9 2.383(3) . ?
Y2 O10 2.313(4) . ?
Y2 O11 2.303(4) . ?
Y2 N3 2.545(4) . ?
Y2 N4 2.534(4) . ?
O1 Y1 2.367(3) 3_656 ?
O1 C2 1.343(6) . ?
O2 C11 1.268(6) . ?
O3 H3 0.8400 . ?
O3 N4 1.383(5) . ?
O4 C20 1.258(6) . ?
O5 C22 1.258(6) . ?
O6 C35 1.257(6) . ?
O7 C37 1.275(6) . ?
O8 C50 1.260(6) . ?
O9 C52 1.281(6) . ?
O10 C65 1.272(7) . ?
O11 C67 1.270(7) . ?
O12 C74 1.232(7) . ?
N1 C1 1.362(6) . ?
N1 C9 1.338(6) . ?
N2 N3 1.387(6) . ?
N2 C10 1.282(7) . ?
N3 C11 1.336(7) . ?
N4 C12 1.273(7) . ?
N5 C74 1.297(8) . ?
N5 C75 1.460(11) . ?
N5 C76 1.420(10) . ?
C1 C2 1.421(7) . ?
C1 C6 1.427(7) . ?
C2 C3 1.387(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.407(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.355(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(7) . ?
C6 C7 1.410(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.363(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(8) . ?
C9 C10 1.466(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.499(7) . ?
C12 C13 1.487(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.379(9) . ?
C14 C19 1.383(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.351(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(8) . ?
C19 C20 1.502(7) . ?
C20 C21 1.409(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.402(7) . ?
C22 C23 1.504(8) . ?
C23 C24 1.376(8) . ?
C23 C28 1.384(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.355(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.383(9) . ?
C29 C34 1.393(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(9) . ?
C34 C35 1.513(8) . ?
C35 C36 1.402(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.401(8) . ?
C37 C38 1.494(8) . ?
C38 C39 1.387(8) . ?
C38 C43 1.386(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.367(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.376(8) . ?
C44 C49 1.378(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.369(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(8) . ?
C49 C50 1.502(8) . ?
C50 C51 1.411(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.376(8) . ?
C52 C53 1.504(8) . ?
C53 C54 1.380(8) . ?
C53 C58 1.394(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.377(8) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.373(9) . ?
C59 C64 1.387(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.392(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.388(10) . ?
C62 H62 0.9500 . ?
C62 C63 1.376(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.401(9) . ?
C64 C65 1.499(8) . ?
C65 C66 1.390(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.388(9) . ?
C67 C68 1.509(8) . ?
C68 C69 1.391(10) . ?
C68 C73 1.357(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.387(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.349(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.357(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.384(9) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
Cl1 C77 1.727(9) . ?
Cl2 C77 1.762(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
N6 C78 1.091(10) . ?
C78 C79 1.476(8) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
O13 C80 1.085(8) . ?
C80 C81 1.524(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 Y1 36.18(8) . 3_656 ?
O1 Y1 Y1 35.73(8) 3_656 3_656 ?
O1 Y1 O1 71.91(13) . 3_656 ?
O1 Y1 N1 128.15(12) 3_656 . ?
O1 Y1 N1 67.32(12) . . ?
O1 Y1 N2 143.08(12) 3_656 . ?
O1 Y1 N2 130.81(13) . . ?
O2 Y1 Y1 132.38(9) . 3_656 ?
O2 Y1 O1 166.40(12) . . ?
O2 Y1 O1 97.12(12) . 3_656 ?
O2 Y1 O12 87.55(14) . . ?
O2 Y1 N1 126.23(13) . . ?
O2 Y1 N2 62.77(13) . . ?
O4 Y1 Y1 121.54(10) . 3_656 ?
O4 Y1 O1 93.16(12) . . ?
O4 Y1 O1 141.97(12) . 3_656 ?
O4 Y1 O2 90.87(13) . . ?
O4 Y1 O5 71.94(13) . . ?
O4 Y1 O12 141.77(13) . . ?
O4 Y1 N1 71.55(13) . . ?
O4 Y1 N2 72.66(13) . . ?
O5 Y1 Y1 78.96(9) . 3_656 ?
O5 Y1 O1 73.02(12) . 3_656 ?
O5 Y1 O1 89.06(12) . . ?
O5 Y1 O2 79.85(13) . . ?
O5 Y1 O12 144.57(13) . . ?
O5 Y1 N1 134.75(13) . . ?
O5 Y1 N2 127.13(13) . . ?
O12 Y1 Y1 85.75(10) . 3_656 ?
O12 Y1 O1 97.20(13) . . ?
O12 Y1 O1 75.92(12) . 3_656 ?
O12 Y1 N1 78.80(14) . . ?
O12 Y1 N2 72.76(13) . . ?
N1 Y1 Y1 98.43(10) . 3_656 ?
N1 Y1 N2 63.50(13) . . ?
N2 Y1 Y1 153.88(10) . 3_656 ?
O6 Y2 O9 132.50(13) . . ?
O6 Y2 N3 83.23(13) . . ?
O6 Y2 N4 131.02(14) . . ?
O7 Y2 O6 73.02(14) . . ?
O7 Y2 O8 91.27(14) . . ?
O7 Y2 O9 75.73(14) . . ?
O7 Y2 O10 139.39(14) . . ?
O7 Y2 O11 147.94(14) . . ?
O7 Y2 N3 89.90(14) . . ?
O7 Y2 N4 72.95(14) . . ?
O8 Y2 O6 74.80(13) . . ?
O8 Y2 O9 71.05(13) . . ?
O8 Y2 O10 103.47(14) . . ?
O8 Y2 O11 83.69(13) . . ?
O8 Y2 N3 156.61(13) . . ?
O8 Y2 N4 139.52(13) . . ?
O9 Y2 N3 131.62(13) . . ?
O9 Y2 N4 69.00(13) . . ?
O10 Y2 O6 147.19(14) . . ?
O10 Y2 O9 73.86(13) . . ?
O10 Y2 N3 90.59(14) . . ?
O10 Y2 N4 71.40(14) . . ?
O11 Y2 O6 75.10(13) . . ?
O11 Y2 O9 130.94(13) . . ?
O11 Y2 O10 72.17(13) . . ?
O11 Y2 N3 82.97(13) . . ?
O11 Y2 N4 128.64(13) . . ?
N4 Y2 N3 62.61(13) . . ?
Y1 O1 Y1 108.09(13) . 3_656 ?
C2 O1 Y1 120.4(3) . . ?
C2 O1 Y1 125.9(3) . 3_656 ?
C11 O2 Y1 123.8(3) . . ?
N4 O3 H3 109.5 . . ?
C20 O4 Y1 132.7(3) . . ?
C22 O5 Y1 135.6(3) . . ?
C35 O6 Y2 130.8(4) . . ?
C37 O7 Y2 133.8(4) . . ?
C50 O8 Y2 140.0(4) . . ?
C52 O9 Y2 135.5(3) . . ?
C65 O10 Y2 135.6(4) . . ?
C67 O11 Y2 137.4(4) . . ?
C74 O12 Y1 139.4(4) . . ?
C1 N1 Y1 117.3(3) . . ?
C9 N1 Y1 122.8(3) . . ?
C9 N1 C1 119.1(4) . . ?
N3 N2 Y1 119.4(3) . . ?
C10 N2 Y1 121.3(3) . . ?
C10 N2 N3 119.1(4) . . ?
N2 N3 Y2 131.5(3) . . ?
C11 N3 Y2 120.5(3) . . ?
C11 N3 N2 107.9(4) . . ?
O3 N4 Y2 120.7(3) . . ?
C12 N4 Y2 124.7(3) . . ?
C12 N4 O3 114.4(4) . . ?
C74 N5 C75 118.2(6) . . ?
C74 N5 C76 126.8(7) . . ?
C76 N5 C75 114.5(7) . . ?
N1 C1 C2 116.0(5) . . ?
N1 C1 C6 122.3(5) . . ?
C2 C1 C6 121.6(5) . . ?
O1 C2 C1 118.1(4) . . ?
O1 C2 C3 124.4(5) . . ?
C3 C2 C1 117.5(5) . . ?
C2 C3 H3A 119.8 . . ?
C2 C3 C4 120.5(5) . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.3(5) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(5) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 118.2(5) . . ?
C5 C6 C7 125.5(5) . . ?
C7 C6 C1 116.3(5) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.3(5) . . ?
C9 C8 H8 119.8 . . ?
N1 C9 C8 121.6(5) . . ?
N1 C9 C10 115.9(4) . . ?
C8 C9 C10 122.4(5) . . ?
N2 C10 C9 116.3(4) . . ?
N2 C10 H10 121.8 . . ?
C9 C10 H10 121.8 . . ?
O2 C11 N3 126.1(5) . . ?
O2 C11 C12 116.8(5) . . ?
N3 C11 C12 117.1(5) . . ?
N4 C12 C11 114.7(5) . . ?
N4 C12 C13 125.6(5) . . ?
C13 C12 C11 119.7(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C19 120.7(6) . . ?
C19 C14 H14 119.7 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(7) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(7) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(6) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 118.3(5) . . ?
C14 C19 C20 119.0(5) . . ?
C18 C19 C20 122.7(5) . . ?
O4 C20 C19 115.6(5) . . ?
O4 C20 C21 124.3(5) . . ?
C21 C20 C19 120.0(5) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 122.1(5) . . ?
C22 C21 H21 119.0 . . ?
O5 C22 C21 123.9(5) . . ?
O5 C22 C23 115.5(5) . . ?
C21 C22 C23 120.6(5) . . ?
C24 C23 C22 124.1(5) . . ?
C24 C23 C28 118.5(6) . . ?
C28 C23 C22 117.3(5) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(6) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(6) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(6) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(7) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.7(6) . . ?
C27 C28 H28 119.6 . . ?
C30 C29 H29 119.5 . . ?
C30 C29 C34 121.0(6) . . ?
C34 C29 H29 119.5 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.7(7) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(7) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.1(7) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(7) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 118.4(6) . . ?
C29 C34 C35 118.4(5) . . ?
C33 C34 C35 123.1(6) . . ?
O6 C35 C34 116.4(5) . . ?
O6 C35 C36 124.5(5) . . ?
C36 C35 C34 118.9(5) . . ?
C35 C36 H36 118.4 . . ?
C37 C36 C35 123.2(5) . . ?
C37 C36 H36 118.4 . . ?
O7 C37 C36 123.9(5) . . ?
O7 C37 C38 115.1(5) . . ?
C36 C37 C38 120.9(5) . . ?
C39 C38 C37 123.4(5) . . ?
C43 C38 C37 118.4(5) . . ?
C43 C38 C39 118.2(6) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(6) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.9(6) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.3(6) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.1(6) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.3 . . ?
C42 C43 C38 121.4(6) . . ?
C42 C43 H43 119.3 . . ?
C45 C44 H44 119.3 . . ?
C45 C44 C49 121.4(6) . . ?
C49 C44 H44 119.3 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(6) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 120.6 . . ?
C45 C46 C47 118.8(6) . . ?
C47 C46 H46 120.6 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.9(6) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.2 . . ?
C47 C48 C49 121.6(6) . . ?
C49 C48 H48 119.2 . . ?
C44 C49 C48 117.3(5) . . ?
C44 C49 C50 118.9(5) . . ?
C48 C49 C50 123.8(5) . . ?
O8 C50 C49 116.7(5) . . ?
O8 C50 C51 122.5(5) . . ?
C51 C50 C49 120.8(5) . . ?
C50 C51 H51 118.1 . . ?
C52 C51 C50 123.7(5) . . ?
C52 C51 H51 118.1 . . ?
O9 C52 C51 125.3(5) . . ?
O9 C52 C53 116.2(5) . . ?
C51 C52 C53 118.5(5) . . ?
C54 C53 C52 120.8(5) . . ?
C54 C53 C58 119.2(5) . . ?
C58 C53 C52 120.0(5) . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.8(6) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 120.3 . . ?
C54 C55 C56 119.4(6) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.1(6) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.8(6) . . ?
C58 C57 H57 120.1 . . ?
C53 C58 H58 119.7 . . ?
C57 C58 C53 120.6(6) . . ?
C57 C58 H58 119.7 . . ?
C60 C59 H59 119.1 . . ?
C60 C59 C64 121.8(6) . . ?
C64 C59 H59 119.1 . . ?
C59 C60 H60 120.7 . . ?
C59 C60 C61 118.7(7) . . ?
C61 C60 H60 120.7 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(6) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(6) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.2(7) . . ?
C64 C63 H63 119.9 . . ?
C59 C64 C63 118.6(6) . . ?
C59 C64 C65 119.4(5) . . ?
C63 C64 C65 121.9(6) . . ?
O10 C65 C64 115.2(5) . . ?
O10 C65 C66 125.7(5) . . ?
C66 C65 C64 119.1(5) . . ?
C65 C66 H66 118.5 . . ?
C67 C66 C65 123.1(6) . . ?
C67 C66 H66 118.5 . . ?
O11 C67 C66 123.7(5) . . ?
O11 C67 C68 115.7(5) . . ?
C66 C67 C68 120.5(5) . . ?
C69 C68 C67 123.5(6) . . ?
C73 C68 C67 119.7(6) . . ?
C73 C68 C69 116.9(6) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 C68 120.9(8) . . ?
C70 C69 H69 119.6 . . ?
C69 C70 H70 119.7 . . ?
C71 C70 C69 120.6(8) . . ?
C71 C70 H70 119.7 . . ?
C70 C71 H71 120.3 . . ?
C70 C71 C72 119.4(7) . . ?
C72 C71 H71 120.3 . . ?
C71 C72 H72 119.9 . . ?
C71 C72 C73 120.2(7) . . ?
C73 C72 H72 119.9 . . ?
C68 C73 C72 122.0(6) . . ?
C68 C73 H73 119.0 . . ?
C72 C73 H73 119.0 . . ?
O12 C74 N5 128.0(7) . . ?
O12 C74 H74 116.0 . . ?
N5 C74 H74 116.0 . . ?
N5 C75 H75A 109.5 . . ?
N5 C75 H75B 109.5 . . ?
N5 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N5 C76 H76A 109.5 . . ?
N5 C76 H76B 109.5 . . ?
N5 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Cl1 C77 Cl2 113.0(5) . . ?
Cl1 C77 H77A 109.0 . . ?
Cl1 C77 H77B 109.0 . . ?
Cl2 C77 H77A 109.0 . . ?
Cl2 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
N6 C78 C79 177.5(11) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O13 C80 C81 169.0(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O9 0.84 1.89 2.602(5) 141.3 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C2 C1 7.7(5) . . . . ?
Y1 O1 C2 C1 -142.7(3) 3_656 . . . ?
Y1 O1 C2 C3 -171.0(4) . . . . ?
Y1 O1 C2 C3 38.5(6) 3_656 . . . ?
Y1 O2 C11 N3 1.5(7) . . . . ?
Y1 O2 C11 C12 -177.9(3) . . . . ?
Y1 O4 C20 C19 151.6(4) . . . . ?
Y1 O4 C20 C21 -31.9(8) . . . . ?
Y1 O5 C22 C21 12.7(8) . . . . ?
Y1 O5 C22 C23 -169.1(3) . . . . ?
Y1 O12 C74 N5 167.8(5) . . . . ?
Y1 N1 C1 C2 -6.8(5) . . . . ?
Y1 N1 C1 C6 171.0(4) . . . . ?
Y1 N1 C9 C8 -170.9(4) . . . . ?
Y1 N1 C9 C10 5.1(6) . . . . ?
Y1 N2 N3 Y2 -176.5(2) . . . . ?
Y1 N2 N3 C11 -1.1(5) . . . . ?
Y1 N2 C10 C9 -0.9(6) . . . . ?
Y2 O6 C35 C34 147.2(4) . . . . ?
Y2 O6 C35 C36 -28.5(8) . . . . ?
Y2 O7 C37 C36 19.9(8) . . . . ?
Y2 O7 C37 C38 -157.1(4) . . . . ?
Y2 O8 C50 C49 -159.3(4) . . . . ?
Y2 O8 C50 C51 19.2(9) . . . . ?
Y2 O9 C52 C51 -2.1(8) . . . . ?
Y2 O9 C52 C53 177.8(3) . . . . ?
Y2 O10 C65 C64 -167.9(4) . . . . ?
Y2 O10 C65 C66 10.1(9) . . . . ?
Y2 O11 C67 C66 -16.1(9) . . . . ?
Y2 O11 C67 C68 161.7(4) . . . . ?
Y2 N3 C11 O2 175.9(4) . . . . ?
Y2 N3 C11 C12 -4.8(6) . . . . ?
Y2 N4 C12 C11 6.2(6) . . . . ?
Y2 N4 C12 C13 -173.9(4) . . . . ?
O1 C2 C3 C4 179.3(5) . . . . ?
O2 C11 C12 N4 178.7(5) . . . . ?
O2 C11 C12 C13 -1.2(8) . . . . ?
O3 N4 C12 C11 -178.7(4) . . . . ?
O3 N4 C12 C13 1.2(8) . . . . ?
O4 C20 C21 C22 2.5(9) . . . . ?
O5 C22 C23 C24 -164.7(5) . . . . ?
O5 C22 C23 C28 14.2(8) . . . . ?
O6 C35 C36 C37 0.1(9) . . . . ?
O7 C37 C38 C39 -162.8(6) . . . . ?
O7 C37 C38 C43 16.7(8) . . . . ?
O8 C50 C51 C52 -6.3(9) . . . . ?
O9 C52 C53 C54 -45.9(7) . . . . ?
O9 C52 C53 C58 134.4(5) . . . . ?
O10 C65 C66 C67 0.1(10) . . . . ?
O11 C67 C68 C69 -172.9(7) . . . . ?
O11 C67 C68 C73 6.6(9) . . . . ?
N1 C1 C2 O1 -0.3(6) . . . . ?
N1 C1 C2 C3 178.6(4) . . . . ?
N1 C1 C6 C5 -178.7(5) . . . . ?
N1 C1 C6 C7 -0.4(7) . . . . ?
N1 C9 C10 N2 -2.6(7) . . . . ?
N2 N3 C11 O2 -0.1(7) . . . . ?
N2 N3 C11 C12 179.2(4) . . . . ?
N3 N2 C10 C9 -177.7(4) . . . . ?
N3 C11 C12 N4 -0.8(7) . . . . ?
N3 C11 C12 C13 179.3(5) . . . . ?
C1 N1 C9 C8 -1.7(7) . . . . ?
C1 N1 C9 C10 174.4(4) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C1 C6 C7 C8 0.1(8) . . . . ?
C2 C1 C6 C5 -0.9(7) . . . . ?
C2 C1 C6 C7 177.3(5) . . . . ?
C2 C3 C4 C5 -1.7(8) . . . . ?
C3 C4 C5 C6 1.5(9) . . . . ?
C4 C5 C6 C1 -0.1(8) . . . . ?
C4 C5 C6 C7 -178.2(5) . . . . ?
C5 C6 C7 C8 178.3(5) . . . . ?
C6 C1 C2 O1 -178.1(4) . . . . ?
C6 C1 C2 C3 0.7(7) . . . . ?
C6 C7 C8 C9 -0.6(8) . . . . ?
C7 C8 C9 N1 1.4(8) . . . . ?
C7 C8 C9 C10 -174.4(5) . . . . ?
C8 C9 C10 N2 173.5(5) . . . . ?
C9 N1 C1 C2 -176.7(4) . . . . ?
C9 N1 C1 C6 1.2(7) . . . . ?
C10 N2 N3 Y2 0.3(7) . . . . ?
C10 N2 N3 C11 175.7(5) . . . . ?
C14 C15 C16 C17 4.0(14) . . . . ?
C14 C19 C20 O4 22.9(8) . . . . ?
C14 C19 C20 C21 -153.8(6) . . . . ?
C15 C14 C19 C18 -5.6(10) . . . . ?
C15 C14 C19 C20 175.0(7) . . . . ?
C15 C16 C17 C18 -5.4(13) . . . . ?
C16 C17 C18 C19 1.3(10) . . . . ?
C17 C18 C19 C14 4.1(9) . . . . ?
C17 C18 C19 C20 -176.5(6) . . . . ?
C18 C19 C20 O4 -156.5(5) . . . . ?
C18 C19 C20 C21 26.8(8) . . . . ?
C19 C14 C15 C16 1.6(13) . . . . ?
C19 C20 C21 C22 178.8(5) . . . . ?
C20 C21 C22 O5 7.0(8) . . . . ?
C20 C21 C22 C23 -171.1(5) . . . . ?
C21 C22 C23 C24 13.6(8) . . . . ?
C21 C22 C23 C28 -167.5(6) . . . . ?
C22 C23 C24 C25 177.8(6) . . . . ?
C22 C23 C28 C27 -177.1(7) . . . . ?
C23 C24 C25 C26 0.1(11) . . . . ?
C24 C23 C28 C27 1.9(10) . . . . ?
C24 C25 C26 C27 0.1(12) . . . . ?
C25 C26 C27 C28 0.6(13) . . . . ?
C26 C27 C28 C23 -1.6(12) . . . . ?
C28 C23 C24 C25 -1.1(9) . . . . ?
C29 C30 C31 C32 -0.4(10) . . . . ?
C29 C34 C35 O6 -22.0(7) . . . . ?
C29 C34 C35 C36 154.0(5) . . . . ?
C30 C29 C34 C33 3.3(9) . . . . ?
C30 C29 C34 C35 -173.2(5) . . . . ?
C30 C31 C32 C33 2.6(11) . . . . ?
C31 C32 C33 C34 -1.8(11) . . . . ?
C32 C33 C34 C29 -1.1(9) . . . . ?
C32 C33 C34 C35 175.2(6) . . . . ?
C33 C34 C35 O6 161.7(6) . . . . ?
C33 C34 C35 C36 -22.4(8) . . . . ?
C34 C29 C30 C31 -2.6(9) . . . . ?
C34 C35 C36 C37 -175.5(5) . . . . ?
C35 C36 C37 O7 4.9(9) . . . . ?
C35 C36 C37 C38 -178.2(5) . . . . ?
C36 C37 C38 C39 20.1(9) . . . . ?
C36 C37 C38 C43 -160.4(6) . . . . ?
C37 C38 C39 C40 179.0(6) . . . . ?
C37 C38 C43 C42 -179.9(6) . . . . ?
C38 C39 C40 C41 0.4(11) . . . . ?
C39 C38 C43 C42 -0.3(10) . . . . ?
C39 C40 C41 C42 0.7(11) . . . . ?
C40 C41 C42 C43 -1.5(11) . . . . ?
C41 C42 C43 C38 1.4(11) . . . . ?
C43 C38 C39 C40 -0.5(10) . . . . ?
C44 C45 C46 C47 1.9(10) . . . . ?
C44 C49 C50 O8 -2.0(8) . . . . ?
C44 C49 C50 C51 179.6(6) . . . . ?
C45 C44 C49 C48 -1.1(9) . . . . ?
C45 C44 C49 C50 177.9(6) . . . . ?
C45 C46 C47 C48 -1.9(11) . . . . ?
C46 C47 C48 C49 0.5(11) . . . . ?
C47 C48 C49 C44 1.0(10) . . . . ?
C47 C48 C49 C50 -177.9(6) . . . . ?
C48 C49 C50 O8 177.0(6) . . . . ?
C48 C49 C50 C51 -1.5(9) . . . . ?
C49 C44 C45 C46 -0.4(10) . . . . ?
C49 C50 C51 C52 172.0(5) . . . . ?
C50 C51 C52 O9 -1.0(9) . . . . ?
C50 C51 C52 C53 179.2(5) . . . . ?
C51 C52 C53 C54 134.0(6) . . . . ?
C51 C52 C53 C58 -45.8(7) . . . . ?
C52 C53 C54 C55 -177.6(5) . . . . ?
C52 C53 C58 C57 178.5(5) . . . . ?
C53 C54 C55 C56 -0.9(8) . . . . ?
C54 C53 C58 C57 -1.3(8) . . . . ?
C54 C55 C56 C57 -1.2(9) . . . . ?
C55 C56 C57 C58 2.1(9) . . . . ?
C56 C57 C58 C53 -0.8(9) . . . . ?
C58 C53 C54 C55 2.2(8) . . . . ?
C59 C60 C61 C62 -0.2(12) . . . . ?
C59 C64 C65 O10 30.8(8) . . . . ?
C59 C64 C65 C66 -147.4(6) . . . . ?
C60 C59 C64 C63 -2.1(10) . . . . ?
C60 C59 C64 C65 -179.2(6) . . . . ?
C60 C61 C62 C63 -1.2(12) . . . . ?
C61 C62 C63 C64 0.9(11) . . . . ?
C62 C63 C64 C59 0.6(10) . . . . ?
C62 C63 C64 C65 177.7(6) . . . . ?
C63 C64 C65 O10 -146.2(6) . . . . ?
C63 C64 C65 C66 35.6(9) . . . . ?
C64 C59 C60 C61 1.8(11) . . . . ?
C64 C65 C66 C67 178.1(6) . . . . ?
C65 C66 C67 O11 2.5(10) . . . . ?
C65 C66 C67 C68 -175.2(6) . . . . ?
C66 C67 C68 C69 5.0(10) . . . . ?
C66 C67 C68 C73 -175.6(6) . . . . ?
C67 C68 C69 C70 176.9(8) . . . . ?
C67 C68 C73 C72 -177.2(6) . . . . ?
C68 C69 C70 C71 0.4(15) . . . . ?
C69 C68 C73 C72 2.3(10) . . . . ?
C69 C70 C71 C72 2.1(14) . . . . ?
C70 C71 C72 C73 -2.4(12) . . . . ?
C71 C72 C73 C68 0.2(11) . . . . ?
C73 C68 C69 C70 -2.5(12) . . . . ?
C75 N5 C74 O12 -8.3(11) . . . . ?
C76 N5 C74 O12 179.8(7) . . . . ?

_shelx_SHELXL_version_number     2014/8
_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 1486220'
_audit_update_record             
;
2016-11-04 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2016-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C152 H122 N10 O24 Tb4, 2(C2 H3 N)'
_chemical_formula_sum            'C156 H128 N12 O24 Tb4'
_chemical_formula_weight         3190.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.342(2)
_cell_length_b                   27.548(4)
_cell_length_c                   19.000(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.887(3)
_cell_angle_gamma                90
_cell_volume                     7395.4(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7746
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.695
_exptl_absorpt_coefficient_mu    1.960
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3200
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_unetI/netI     0.0898
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61849
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         3.108
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9648
	          2theta: -15.0719
scan:
	Number of images: 300
	           Slice: -105.0000 - 45.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9648
	          2theta: -15.0719
scan:
	Number of images: 200
	           Slice: -105.0000 - -5.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9648
	          2theta: -15.0719
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.037130
_diffrn_orient_matrix_UB_12      -0.025794
_diffrn_orient_matrix_UB_13      0.054452
_diffrn_orient_matrix_UB_21      0.030902
_diffrn_orient_matrix_UB_22      0.008564
_diffrn_orient_matrix_UB_23      -0.017014
_diffrn_orient_matrix_UB_31      0.004250
_diffrn_orient_matrix_UB_32      0.044070
_diffrn_orient_matrix_UB_33      0.029901
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8882
_reflns_number_total             12971
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.599
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         12971
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      1.124
_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)+(0.0859P)²+81.9833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O12-C74 = O12-C74'
 1.24 with sigma of 0.01
 N5-C74 = N5-C75 = N5-C76 = N5'-C74' = N5'-C75' = N5'-C76'
 1.48 with sigma of 0.01
 C74-C75 \\sim C74-C76 \\sim C75-C76 \\sim C74'-C75' \\sim C74'-C76' \\sim
C75'-C76'
 with sigma of 0.01
3. Restrained planarity
 C74, C75, C76, N5
 with sigma of 0.01
 C74', C75', C76', N5'
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C44') \\sim Ueq, Uanis(C45') \\sim Ueq, Uanis(C46') \\sim Ueq,
Uanis(C47') \\sim Ueq, Uanis(C48') \\sim Ueq, Uanis(C49') \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C75) \\sim Ueq, Uanis(C75') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C74) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C74) = Uanis(C74')
Uanis(N5) = Uanis(N5')
Uanis(C76) = Uanis(C76')
Uanis(C44) = Uanis(C44')
Uanis(C45) = Uanis(C45')
5. Others
 Sof(C44')=Sof(H44')=Sof(C45')=Sof(H45')=Sof(C46')=Sof(H46')=Sof(C47')=
 Sof(H47')=Sof(C48')=Sof(H48')=Sof(C49')=Sof(C75')=Sof(H75D)=Sof(H75E)=
 Sof(H75F)=Sof(N5')=Sof(C74')=Sof(H74')=Sof(C76')=Sof(H76D)=Sof(H76E)=Sof(H76F)=
 1-FVAR(1)
 Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=
 Sof(C48)=Sof(H48)=Sof(C49)=Sof(N5)=Sof(C74)=Sof(H74)=Sof(C76)=Sof(H76A)=
 Sof(H76B)=Sof(H76C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C44'(H44'), C45'(H45'), C46'(H46'), C47'(H47'),
 C48'(H48'), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C69(H69), C70(H70),
  C71(H71), C72(H72), C73(H73), C74(H74), C74'(H74')
6.b Fitted hexagon refined as free rotating group:
 C44(C45,C46,C47,C48,C49), C44'(C45',C46',C47',C48',C49')
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C80(H80A,H80B,H80C), C76(H76A,H76B,H76C), C75(H75A,H75B,
 H75C), C75'(H75D,H75E,H75F), C76'(H76D,H76E,H76F)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.94391(4) 0.05141(2) 0.54771(3) 0.02433(17) Uani 1 1 d . . . . .
Tb2 Tb 0.74807(4) 0.15107(2) 0.76282(3) 0.02805(17) Uani 1 1 d . . . . .
O1 O 1.0873(5) 0.0197(3) 0.5222(4) 0.0288(17) Uani 1 1 d . . . . .
O2 O 0.7897(5) 0.0760(3) 0.5481(4) 0.0336(19) Uani 1 1 d . . . . .
O3 O 0.5368(5) 0.1307(3) 0.6467(4) 0.038(2) Uani 1 1 d . . . . .
H3 H 0.5265 0.1494 0.6795 0.057 Uiso 1 1 calc GR . . . .
O4 O 0.9887(6) 0.1315(3) 0.5395(4) 0.0335(19) Uani 1 1 d . . . . .
O5 O 0.9005(6) 0.0770(3) 0.4298(4) 0.0347(19) Uani 1 1 d . . . . .
O6 O 0.8881(5) 0.1969(3) 0.7757(4) 0.0319(18) Uani 1 1 d . . . . .
O7 O 0.7169(6) 0.2184(3) 0.6919(5) 0.045(2) Uani 1 1 d . . . . .
O8 O 0.8596(6) 0.1067(3) 0.8383(4) 0.0356(19) Uani 1 1 d . . . . .
O9 O 0.6779(6) 0.0783(3) 0.7894(5) 0.039(2) Uani 1 1 d . . . . .
O10 O 0.7479(6) 0.2003(3) 0.8613(5) 0.037(2) Uani 1 1 d . . . . .
O11 O 0.5869(5) 0.1722(3) 0.7706(4) 0.0358(19) Uani 1 1 d . . . . .
O12 O 0.9181(7) -0.0079(3) 0.6291(5) 0.051(2) Uani 1 1 d D . . . .
N1 N 1.0799(6) 0.0673(3) 0.6435(5) 0.027(2) Uani 1 1 d . . . . .
N2 N 0.9095(6) 0.0948(3) 0.6602(5) 0.030(2) Uani 1 1 d . . . . .
N3 N 0.8168(6) 0.1070(3) 0.6639(5) 0.028(2) Uani 1 1 d . . . . .
N4 N 0.6332(6) 0.1236(4) 0.6519(5) 0.032(2) Uani 1 1 d . . . . .
C1 C 1.1682(7) 0.0567(4) 0.6299(6) 0.025(2) Uani 1 1 d . . . . .
C2 C 1.1708(8) 0.0306(4) 0.5650(6) 0.031(3) Uani 1 1 d . . . . .
C3 C 1.2600(8) 0.0200(4) 0.5490(6) 0.031(3) Uani 1 1 d . . . . .
H3A H 1.2645 0.0033 0.5059 0.037 Uiso 1 1 calc R . . . .
C4 C 1.3420(8) 0.0334(5) 0.5944(7) 0.040(3) Uani 1 1 d . . . . .
H4 H 1.4014 0.0260 0.5812 0.048 Uiso 1 1 calc R . . . .
C5 C 1.3405(8) 0.0568(4) 0.6580(6) 0.034(3) Uani 1 1 d . . . . .
H5 H 1.3977 0.0640 0.6895 0.041 Uiso 1 1 calc R . . . .
C6 C 1.2516(8) 0.0703(4) 0.6760(6) 0.031(3) Uani 1 1 d . . . . .
C7 C 1.2397(8) 0.0960(5) 0.7381(7) 0.040(3) Uani 1 1 d . . . . .
H7 H 1.2939 0.1055 0.7713 0.047 Uiso 1 1 calc R . . . .
C8 C 1.1527(9) 0.1072(5) 0.7512(7) 0.040(3) Uani 1 1 d . . . . .
H8 H 1.1457 0.1244 0.7932 0.048 Uiso 1 1 calc R . . . .
C9 C 1.0730(8) 0.0931(5) 0.7023(6) 0.035(3) Uani 1 1 d . . . . .
C10 C 0.9762(8) 0.1065(4) 0.7109(6) 0.028(3) Uani 1 1 d . . . . .
H10 H 0.9640 0.1231 0.7522 0.034 Uiso 1 1 calc R . . . .
C11 C 0.7605(8) 0.0945(4) 0.6017(6) 0.031(3) Uani 1 1 d . . . . .
C12 C 0.6571(7) 0.1039(4) 0.5960(6) 0.027(2) Uani 1 1 d . . . . .
C13 C 0.5914(8) 0.0908(5) 0.5306(7) 0.040(3) Uani 1 1 d . . . . .
H13A H 0.5517 0.0636 0.5407 0.061 Uiso 1 1 calc GR . . . .
H13B H 0.6275 0.0813 0.4935 0.061 Uiso 1 1 calc GR . . . .
H13C H 0.5513 0.1187 0.5142 0.061 Uiso 1 1 calc GR . . . .
C14 C 1.0445(11) 0.2250(5) 0.5870(9) 0.059(4) Uani 1 1 d . . . . .
H14 H 1.0868 0.1990 0.6017 0.071 Uiso 1 1 calc R . . . .
C15 C 1.0644(15) 0.2692(7) 0.6155(13) 0.100(8) Uani 1 1 d . . . . .
H15 H 1.1212 0.2743 0.6486 0.120 Uiso 1 1 calc R . . . .
C16 C 1.0026(17) 0.3072(6) 0.5968(10) 0.086(6) Uani 1 1 d . . . . .
H16 H 1.0165 0.3385 0.6171 0.103 Uiso 1 1 calc R . . . .
C17 C 0.9194(14) 0.2996(5) 0.5481(8) 0.064(5) Uani 1 1 d . . . . .
H17 H 0.8761 0.3256 0.5358 0.077 Uiso 1 1 calc R . . . .
C18 C 0.9000(11) 0.2550(5) 0.5180(8) 0.050(4) Uani 1 1 d . . . . .
H18 H 0.8434 0.2502 0.4845 0.060 Uiso 1 1 calc R . . . .
C19 C 0.9630(9) 0.2161(4) 0.5360(6) 0.034(3) Uani 1 1 d . . . . .
C20 C 0.9490(8) 0.1669(4) 0.5026(7) 0.034(3) Uani 1 1 d . . . . .
C21 C 0.8959(8) 0.1613(5) 0.4331(6) 0.037(3) Uani 1 1 d . . . . .
H21 H 0.8701 0.1895 0.4082 0.044 Uiso 1 1 calc R . . . .
C22 C 0.8798(8) 0.1174(4) 0.3999(6) 0.028(2) Uani 1 1 d . . . . .
C23 C 0.8365(8) 0.1142(4) 0.3228(7) 0.035(3) Uani 1 1 d . . . . .
C24 C 0.8301(10) 0.1527(6) 0.2749(7) 0.049(3) Uani 1 1 d . . . . .
H24 H 0.8528 0.1835 0.2926 0.058 Uiso 1 1 calc R . . . .
C25 C 0.7932(12) 0.1486(7) 0.2038(8) 0.066(5) Uani 1 1 d . . . . .
H25 H 0.7894 0.1761 0.1732 0.080 Uiso 1 1 calc R . . . .
C26 C 0.7624(15) 0.1049(8) 0.1786(10) 0.085(6) Uani 1 1 d . . . . .
H26 H 0.7354 0.1018 0.1295 0.102 Uiso 1 1 calc R . . . .
C27 C 0.7688(17) 0.0648(8) 0.2215(9) 0.095(7) Uani 1 1 d . . . . .
H27 H 0.7503 0.0337 0.2024 0.114 Uiso 1 1 calc R . . . .
C28 C 0.8033(12) 0.0708(6) 0.2939(8) 0.063(4) Uani 1 1 d . . . . .
H28 H 0.8038 0.0436 0.3246 0.075 Uiso 1 1 calc R . . . .
C29 C 1.0300(9) 0.2337(5) 0.8792(7) 0.044(3) Uani 1 1 d . . . . .
H29 H 1.0063 0.2023 0.8865 0.053 Uiso 1 1 calc R . . . .
C30 C 1.1055(10) 0.2530(6) 0.9278(8) 0.053(4) Uani 1 1 d . . . . .
H30 H 1.1308 0.2351 0.9694 0.064 Uiso 1 1 calc R . . . .
C31 C 1.1432(11) 0.2972(7) 0.9161(9) 0.063(4) Uani 1 1 d . . . . .
H31 H 1.1943 0.3099 0.9494 0.075 Uiso 1 1 calc R . . . .
C32 C 1.1070(10) 0.3229(6) 0.8564(10) 0.066(5) Uani 1 1 d . . . . .
H32 H 1.1346 0.3532 0.8476 0.079 Uiso 1 1 calc R . . . .
C33 C 1.0297(10) 0.3055(5) 0.8077(8) 0.052(4) Uani 1 1 d . . . . .
H33 H 1.0049 0.3241 0.7666 0.062 Uiso 1 1 calc R . . . .
C34 C 0.9896(9) 0.2615(5) 0.8194(8) 0.045(3) Uani 1 1 d . . . . .
C35 C 0.9018(8) 0.2420(5) 0.7712(6) 0.038(3) Uani 1 1 d . . . . .
C36 C 0.8372(9) 0.2750(5) 0.7342(8) 0.045(3) Uani 1 1 d . . . . .
H36 H 0.8529 0.3085 0.7371 0.054 Uiso 1 1 calc R . . . .
C37 C 0.7505(9) 0.2612(4) 0.6932(7) 0.039(3) Uani 1 1 d . . . . .
C38 C 0.6853(9) 0.2980(5) 0.6517(6) 0.037(3) Uani 1 1 d . . . . .
C39 C 0.5914(9) 0.2872(5) 0.6311(7) 0.045(3) Uani 1 1 d . . . . .
H39 H 0.5690 0.2566 0.6442 0.054 Uiso 1 1 calc R . . . .
C40 C 0.5295(11) 0.3181(5) 0.5930(8) 0.052(4) Uani 1 1 d . . . . .
H40 H 0.4649 0.3093 0.5795 0.062 Uiso 1 1 calc R . . . .
C41 C 0.5622(12) 0.3636(5) 0.5736(8) 0.056(4) Uani 1 1 d . . . . .
H41 H 0.5197 0.3860 0.5470 0.067 Uiso 1 1 calc R . . . .
C42 C 0.6563(11) 0.3752(6) 0.5935(9) 0.057(4) Uani 1 1 d . . . . .
H42 H 0.6792 0.4057 0.5806 0.068 Uiso 1 1 calc R . . . .
C43 C 0.7162(11) 0.3430(5) 0.6315(8) 0.048(3) Uani 1 1 d . . . . .
H43 H 0.7811 0.3514 0.6447 0.058 Uiso 1 1 calc R . . . .
C44 C 1.0437(11) 0.0837(4) 0.8990(10) 0.039(4) Uani 0.672(14) 1 d . U P A 1
H44 H 1.0278 0.1159 0.8836 0.047 Uiso 0.672(14) 1 calc R . P A 1
C45 C 1.1376(10) 0.0714(5) 0.9242(10) 0.050(4) Uani 0.672(14) 1 d G U P A 1
H45 H 1.1857 0.0953 0.9260 0.060 Uiso 0.672(14) 1 calc R . P A 1
C46 C 1.1609(8) 0.0243(5) 0.9467(8) 0.044(5) Uani 0.672(14) 1 d G U P A 1
H46 H 1.2250 0.0159 0.9638 0.053 Uiso 0.672(14) 1 calc R . P A 1
C47 C 1.0903(10) -0.0106(4) 0.9440(10) 0.071(7) Uani 0.672(14) 1 d G U P A 1
H47 H 1.1063 -0.0428 0.9594 0.085 Uiso 0.672(14) 1 calc R . P A 1
C48 C 0.9965(9) 0.0016(5) 0.9189(10) 0.066(7) Uani 0.672(14) 1 d G U P A 1
H48 H 0.9483 -0.0222 0.9171 0.080 Uiso 0.672(14) 1 calc R . P A 1
C49 C 0.9732(8) 0.0488(5) 0.8964(9) 0.042(5) Uani 0.672(14) 1 d G U P A 1
C50 C 0.8713(10) 0.0614(5) 0.8597(8) 0.049(4) Uani 1 1 d . . . . .
C44' C 1.033(3) 0.0730(10) 0.904(2) 0.039(4) Uani 0.328(14) 1 d . U P A 2
H44' H 1.0160 0.1057 0.9114 0.047 Uiso 0.328(14) 1 calc R . P A 2
C45' C 1.127(2) 0.0582(12) 0.924(2) 0.050(4) Uani 0.328(14) 1 d G U P A 2
H45' H 1.1733 0.0807 0.9453 0.060 Uiso 0.328(14) 1 calc R . P A 2
C46' C 1.1518(19) 0.0104(13) 0.913(2) 0.062(14) Uani 0.328(14) 1 d G U P A 2
H46' H 1.2157 0.0002 0.9272 0.075 Uiso 0.328(14) 1 calc R . P A 2
C47' C 1.084(2) -0.0226(10) 0.883(2) 0.092(19) Uani 0.328(14) 1 d G U P A 2
H47' H 1.1008 -0.0553 0.8752 0.110 Uiso 0.328(14) 1 calc R . P A 2
C48' C 0.990(2) -0.0078(12) 0.862(2) 0.064(13) Uani 0.328(14) 1 d G U P A 2
H48' H 0.9435 -0.0304 0.8412 0.077 Uiso 0.328(14) 1 calc R . P A 2
C49' C 0.9650(19) 0.0400(13) 0.873(2) 0.052(14) Uani 0.328(14) 1 d G U P A 2
C51 C 0.7982(11) 0.0283(6) 0.8515(11) 0.074(6) Uani 1 1 d . . . . .
H51 H 0.8115 -0.0036 0.8695 0.089 Uiso 1 1 calc R . . . .
C52 C 0.7049(9) 0.0389(5) 0.8179(8) 0.042(3) Uani 1 1 d . . . . .
C53 C 0.6328(9) -0.0014(5) 0.8139(9) 0.048(4) Uani 1 1 d . . . . .
C54 C 0.6305(11) -0.0349(5) 0.8674(9) 0.060(4) Uani 1 1 d . . . . .
H54 H 0.6782 -0.0337 0.9088 0.072 Uiso 1 1 calc R . . . .
C55 C 0.5636(12) -0.0690(6) 0.8632(11) 0.068(5) Uani 1 1 d . . . . .
H55 H 0.5637 -0.0915 0.9012 0.081 Uiso 1 1 calc R . . . .
C56 C 0.4933(11) -0.0713(5) 0.8026(10) 0.059(4) Uani 1 1 d . . . . .
H56 H 0.4453 -0.0954 0.7989 0.071 Uiso 1 1 calc R . . . .
C57 C 0.4940(12) -0.0380(6) 0.7474(11) 0.070(5) Uani 1 1 d . . . . .
H57 H 0.4474 -0.0393 0.7054 0.084 Uiso 1 1 calc R . . . .
C58 C 0.5621(11) -0.0043(6) 0.7552(8) 0.054(4) Uani 1 1 d . . . . .
H58 H 0.5615 0.0189 0.7181 0.065 Uiso 1 1 calc R . . . .
C59 C 0.8378(9) 0.2645(5) 0.9616(7) 0.042(3) Uani 1 1 d . . . . .
H59 H 0.8726 0.2393 0.9440 0.051 Uiso 1 1 calc R . . . .
C60 C 0.8843(10) 0.2980(5) 1.0095(7) 0.045(3) Uani 1 1 d . . . . .
H60 H 0.9505 0.2950 1.0259 0.054 Uiso 1 1 calc R . . . .
C61 C 0.8362(10) 0.3347(5) 1.0328(7) 0.051(4) Uani 1 1 d . . . . .
H61 H 0.8688 0.3582 1.0644 0.061 Uiso 1 1 calc R . . . .
C62 C 0.7390(11) 0.3384(6) 1.0109(9) 0.062(4) Uani 1 1 d . . . . .
H62 H 0.7049 0.3640 1.0284 0.075 Uiso 1 1 calc R . . . .
C63 C 0.6925(10) 0.3055(5) 0.9643(8) 0.052(4) Uani 1 1 d . . . . .
H63 H 0.6261 0.3085 0.9489 0.063 Uiso 1 1 calc R . . . .
C64 C 0.7408(8) 0.2675(4) 0.9391(7) 0.036(3) Uani 1 1 d . . . . .
C65 C 0.6941(9) 0.2308(4) 0.8851(6) 0.033(3) Uani 1 1 d . . . . .
C66 C 0.5955(8) 0.2315(4) 0.8609(7) 0.039(3) Uani 1 1 d . . . . .
H66 H 0.5593 0.2538 0.8832 0.046 Uiso 1 1 calc R . . . .
C67 C 0.5477(8) 0.2031(4) 0.8084(6) 0.029(3) Uani 1 1 d . . . . .
C68 C 0.4431(8) 0.2076(4) 0.7897(7) 0.035(3) Uani 1 1 d . . . . .
C69 C 0.3961(9) 0.2109(5) 0.7200(8) 0.043(3) Uani 1 1 d . . . . .
H69 H 0.4312 0.2094 0.6819 0.051 Uiso 1 1 calc R . . . .
C70 C 0.2987(9) 0.2163(5) 0.7047(9) 0.048(4) Uani 1 1 d . . . . .
H70 H 0.2675 0.2191 0.6566 0.057 Uiso 1 1 calc R . . . .
C71 C 0.2477(10) 0.2176(5) 0.7593(10) 0.056(4) Uani 1 1 d . . . . .
H71 H 0.1811 0.2223 0.7488 0.067 Uiso 1 1 calc R . . . .
C72 C 0.2917(9) 0.2122(5) 0.8293(9) 0.052(4) Uani 1 1 d . . . . .
H72 H 0.2558 0.2118 0.8669 0.062 Uiso 1 1 calc R . . . .
C73 C 0.3879(9) 0.2075(5) 0.8435(8) 0.050(4) Uani 1 1 d . . . . .
H73 H 0.4183 0.2041 0.8917 0.060 Uiso 1 1 calc R . . . .
N7 N 0.3624(13) 0.0989(7) 0.9588(12) 0.102(6) Uani 1 1 d . . . . .
C79 C 0.3950(15) 0.0731(9) 0.9205(11) 0.090(7) Uani 1 1 d . . . . .
C80 C 0.4357(18) 0.0477(11) 0.8752(14) 0.122(9) Uani 1 1 d . . . . .
H80A H 0.3934 0.0461 0.8289 0.183 Uiso 1 1 calc GR . . . .
H80B H 0.4488 0.0147 0.8938 0.183 Uiso 1 1 calc GR . . . .
H80C H 0.4952 0.0633 0.8692 0.183 Uiso 1 1 calc GR . . . .
N5 N 0.9280(8) -0.0796(4) 0.6974(6) 0.045(5) Uani 0.672(14) 1 d D . P A 1
C74 C 0.9139(12) -0.0527(4) 0.6305(7) 0.033(4) Uani 0.672(14) 1 d D U P A 1
H74 H 0.9010 -0.0700 0.5867 0.040 Uiso 0.672(14) 1 calc R . P A 1
C76 C 0.9158(19) -0.1327(5) 0.6974(10) 0.070(8) Uani 0.672(14) 1 d D . P A 1
H76A H 0.8638 -0.1411 0.7226 0.105 Uiso 0.672(14) 1 calc GR . P A 1
H76B H 0.9743 -0.1480 0.7216 0.105 Uiso 0.672(14) 1 calc GR . P A 1
H76C H 0.9011 -0.1445 0.6480 0.105 Uiso 0.672(14) 1 calc GR . P A 1
C75 C 0.955(2) -0.0540(7) 0.7662(7) 0.083(8) Uani 0.672(14) 1 d D U P A 1
H75A H 0.9685 -0.0200 0.7573 0.125 Uiso 0.672(14) 1 calc GR . P A 1
H75B H 1.0110 -0.0694 0.7938 0.125 Uiso 0.672(14) 1 calc GR . P A 1
H75C H 0.9023 -0.0558 0.7932 0.125 Uiso 0.672(14) 1 calc GR . P A 1
C75' C 0.7743(19) -0.0724(18) 0.678(3) 0.091(19) Uani 0.328(14) 1 d D U P A 2
H75D H 0.7630 -0.0378 0.6843 0.137 Uiso 0.328(14) 1 calc GR . P A 2
H75E H 0.7476 -0.0911 0.7138 0.137 Uiso 0.328(14) 1 calc GR . P A 2
H75F H 0.7441 -0.0825 0.6300 0.137 Uiso 0.328(14) 1 calc GR . P A 2
N5' N 0.8770(19) -0.0815(8) 0.6870(13) 0.045(5) Uani 0.328(14) 1 d D . P A 2
C74' C 0.938(2) -0.0483(7) 0.6554(19) 0.033(4) Uani 0.328(14) 1 d D . P A 2
H74' H 1.0008 -0.0592 0.6551 0.040 Uiso 0.328(14) 1 calc R . P A 2
C76' C 0.918(3) -0.1241(13) 0.728(3) 0.070(8) Uani 0.328(14) 1 d D . P A 2
H76D H 0.9074 -0.1214 0.7773 0.105 Uiso 0.328(14) 1 calc GR . P A 2
H76E H 0.9859 -0.1256 0.7271 0.105 Uiso 0.328(14) 1 calc GR . P A 2
H76F H 0.8873 -0.1537 0.7063 0.105 Uiso 0.328(14) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb1 3.8599(10) 3_756 ?
Tb1 O1 2.360(7) . ?
Tb1 O1 2.367(7) 3_756 ?
Tb1 O2 2.314(8) . ?
Tb1 O4 2.311(8) . ?
Tb1 O5 2.329(8) . ?
Tb1 O12 2.323(9) . ?
Tb1 N1 2.468(9) . ?
Tb1 N2 2.569(10) . ?
Tb2 O6 2.349(8) . ?
Tb2 O7 2.290(10) . ?
Tb2 O8 2.308(8) . ?
Tb2 O9 2.337(9) . ?
Tb2 O10 2.311(8) . ?
Tb2 O11 2.413(8) . ?
Tb2 N3 2.572(9) . ?
Tb2 N4 2.556(10) . ?
O1 Tb1 2.367(7) 3_756 ?
O1 C2 1.360(14) . ?
O2 C11 1.272(14) . ?
O3 H3 0.8400 . ?
O3 N4 1.383(11) . ?
O4 C20 1.277(14) . ?
O5 C22 1.262(13) . ?
O6 C35 1.263(15) . ?
O7 C37 1.274(14) . ?
O8 C50 1.313(16) . ?
O9 C52 1.246(15) . ?
O10 C65 1.276(13) . ?
O11 C67 1.302(13) . ?
O12 C74 1.235(9) . ?
O12 C74' 1.233(10) . ?
N1 C1 1.367(14) . ?
N1 C9 1.341(15) . ?
N2 N3 1.385(12) . ?
N2 C10 1.277(14) . ?
N3 C11 1.357(15) . ?
N4 C12 1.292(14) . ?
C1 C2 1.433(16) . ?
C1 C6 1.407(16) . ?
C2 C3 1.396(16) . ?
C3 H3A 0.9500 . ?
C3 C4 1.384(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.424(16) . ?
C6 C7 1.411(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.350(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(17) . ?
C9 C10 1.473(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.491(15) . ?
C12 C13 1.470(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.34(2) . ?
C14 C19 1.406(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.38(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.40(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.36(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.406(18) . ?
C19 C20 1.494(17) . ?
C20 C21 1.415(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.365(17) . ?
C22 C23 1.492(17) . ?
C23 C24 1.389(18) . ?
C23 C28 1.37(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.37(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.34(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.37(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.39(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.400(19) . ?
C29 C34 1.41(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.37(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.36(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.40(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(19) . ?
C34 C35 1.522(18) . ?
C35 C36 1.398(19) . ?
C36 H36 0.9500 . ?
C36 C37 1.402(18) . ?
C37 C38 1.506(18) . ?
C38 C39 1.368(18) . ?
C38 C43 1.395(18) . ?
C39 H39 0.9500 . ?
C39 C40 1.346(19) . ?
C40 H40 0.9500 . ?
C40 C41 1.41(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.37(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.35(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 C50 1.548(17) . ?
C50 C49' 1.45(3) . ?
C50 C51 1.38(2) . ?
C44' H44' 0.9500 . ?
C44' C45' 1.3900 . ?
C44' C49' 1.3900 . ?
C45' H45' 0.9500 . ?
C45' C46' 1.3900 . ?
C46' H46' 0.9500 . ?
C46' C47' 1.3900 . ?
C47' H47' 0.9500 . ?
C47' C48' 1.3900 . ?
C48' H48' 0.9500 . ?
C48' C49' 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.41(2) . ?
C52 C53 1.509(19) . ?
C53 C54 1.380(18) . ?
C53 C58 1.37(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.34(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.40(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.39(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.34(2) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.385(18) . ?
C59 C64 1.386(17) . ?
C60 H60 0.9500 . ?
C60 C61 1.340(19) . ?
C61 H61 0.9500 . ?
C61 C62 1.39(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.36(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.385(17) . ?
C64 C65 1.511(17) . ?
C65 C66 1.410(17) . ?
C66 H66 0.9500 . ?
C66 C67 1.357(17) . ?
C67 C68 1.486(16) . ?
C68 C69 1.383(18) . ?
C68 C73 1.395(18) . ?
C69 H69 0.9500 . ?
C69 C70 1.385(18) . ?
C70 H70 0.9500 . ?
C70 C71 1.37(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.38(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.365(19) . ?
C73 H73 0.9500 . ?
N7 C79 1.17(3) . ?
C79 C80 1.32(3) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
N5 C74 1.455(9) . ?
N5 C76 1.474(9) . ?
N5 C75 1.476(9) . ?
C74 H74 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75' H75D 0.9800 . ?
C75' H75E 0.9800 . ?
C75' H75F 0.9800 . ?
C75' N5' 1.474(9) . ?
N5' C74' 1.464(9) . ?
N5' C76' 1.473(9) . ?
C74' H74' 0.9500 . ?
C76' H76D 0.9800 . ?
C76' H76E 0.9800 . ?
C76' H76F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 Tb1 35.30(18) . 3_756 ?
O1 Tb1 Tb1 35.18(18) 3_756 3_756 ?
O1 Tb1 O1 70.5(3) . 3_756 ?
O1 Tb1 N1 127.6(3) 3_756 . ?
O1 Tb1 N1 67.1(3) . . ?
O1 Tb1 N2 143.8(3) 3_756 . ?
O1 Tb1 N2 129.9(3) . . ?
O2 Tb1 Tb1 133.77(19) . 3_756 ?
O2 Tb1 O1 98.9(3) . 3_756 ?
O2 Tb1 O1 167.4(3) . . ?
O2 Tb1 O5 79.5(3) . . ?
O2 Tb1 O12 86.7(3) . . ?
O2 Tb1 N1 125.5(3) . . ?
O2 Tb1 N2 62.7(3) . . ?
O4 Tb1 Tb1 121.7(2) . 3_756 ?
O4 Tb1 O1 141.3(3) . 3_756 ?
O4 Tb1 O1 94.4(3) . . ?
O4 Tb1 O2 89.9(3) . . ?
O4 Tb1 O5 71.2(3) . . ?
O4 Tb1 O12 142.6(3) . . ?
O4 Tb1 N1 71.7(3) . . ?
O4 Tb1 N2 73.0(3) . . ?
O5 Tb1 Tb1 80.4(2) . 3_756 ?
O5 Tb1 O1 90.7(3) . . ?
O5 Tb1 O1 73.5(3) . 3_756 ?
O5 Tb1 N1 134.6(3) . . ?
O5 Tb1 N2 127.0(3) . . ?
O12 Tb1 Tb1 85.6(2) . 3_756 ?
O12 Tb1 O1 75.8(3) . 3_756 ?
O12 Tb1 O1 96.9(3) . . ?
O12 Tb1 O5 143.8(3) . . ?
O12 Tb1 N1 80.2(3) . . ?
O12 Tb1 N2 72.4(3) . . ?
N1 Tb1 Tb1 97.8(2) . 3_756 ?
N1 Tb1 N2 62.9(3) . . ?
N2 Tb1 Tb1 152.5(2) . 3_756 ?
O6 Tb2 O11 132.5(3) . . ?
O6 Tb2 N3 84.3(3) . . ?
O6 Tb2 N4 131.5(3) . . ?
O7 Tb2 O6 72.8(3) . . ?
O7 Tb2 O8 147.1(3) . . ?
O7 Tb2 O9 140.7(3) . . ?
O7 Tb2 O10 88.5(3) . . ?
O7 Tb2 O11 75.4(3) . . ?
O7 Tb2 N3 90.7(3) . . ?
O7 Tb2 N4 73.8(3) . . ?
O8 Tb2 O6 74.4(3) . . ?
O8 Tb2 O9 71.9(3) . . ?
O8 Tb2 O10 84.5(3) . . ?
O8 Tb2 O11 131.2(3) . . ?
O8 Tb2 N3 83.8(3) . . ?
O8 Tb2 N4 129.5(3) . . ?
O9 Tb2 O6 146.1(3) . . ?
O9 Tb2 O11 75.0(3) . . ?
O9 Tb2 N3 89.2(3) . . ?
O9 Tb2 N4 71.6(3) . . ?
O10 Tb2 O6 73.8(3) . . ?
O10 Tb2 O9 105.5(3) . . ?
O10 Tb2 O11 71.0(3) . . ?
O10 Tb2 N3 157.3(3) . . ?
O10 Tb2 N4 138.6(3) . . ?
O11 Tb2 N3 130.5(3) . . ?
O11 Tb2 N4 68.5(3) . . ?
N4 Tb2 N3 62.1(3) . . ?
Tb1 O1 Tb1 109.5(3) . 3_756 ?
C2 O1 Tb1 120.3(7) . . ?
C2 O1 Tb1 125.5(7) . 3_756 ?
C11 O2 Tb1 124.5(7) . . ?
N4 O3 H3 109.5 . . ?
C20 O4 Tb1 131.6(7) . . ?
C22 O5 Tb1 134.6(7) . . ?
C35 O6 Tb2 131.4(7) . . ?
C37 O7 Tb2 134.7(9) . . ?
C50 O8 Tb2 137.2(8) . . ?
C52 O9 Tb2 136.8(8) . . ?
C65 O10 Tb2 139.4(8) . . ?
C67 O11 Tb2 134.5(7) . . ?
C74 O12 Tb1 136.9(9) . . ?
C74' O12 Tb1 148.4(17) . . ?
C1 N1 Tb1 117.6(7) . . ?
C9 N1 Tb1 123.1(7) . . ?
C9 N1 C1 118.3(10) . . ?
N3 N2 Tb1 118.6(7) . . ?
C10 N2 Tb1 121.3(7) . . ?
C10 N2 N3 120.1(9) . . ?
N2 N3 Tb2 130.1(7) . . ?
C11 N3 Tb2 120.8(7) . . ?
C11 N3 N2 109.1(9) . . ?
O3 N4 Tb2 120.8(6) . . ?
C12 N4 Tb2 125.3(7) . . ?
C12 N4 O3 113.8(9) . . ?
N1 C1 C2 115.6(10) . . ?
N1 C1 C6 122.8(10) . . ?
C6 C1 C2 121.6(10) . . ?
O1 C2 C1 118.3(10) . . ?
O1 C2 C3 124.7(11) . . ?
C3 C2 C1 116.9(10) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 C2 121.4(11) . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.2(11) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.9(11) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 118.8(10) . . ?
C1 C6 C7 116.2(10) . . ?
C7 C6 C5 124.9(10) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(11) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(12) . . ?
C9 C8 H8 120.3 . . ?
N1 C9 C8 122.1(11) . . ?
N1 C9 C10 115.5(10) . . ?
C8 C9 C10 122.4(11) . . ?
N2 C10 C9 116.8(10) . . ?
N2 C10 H10 121.6 . . ?
C9 C10 H10 121.6 . . ?
O2 C11 N3 124.8(10) . . ?
O2 C11 C12 118.2(10) . . ?
N3 C11 C12 117.0(10) . . ?
N4 C12 C11 114.5(10) . . ?
N4 C12 C13 125.2(10) . . ?
C13 C12 C11 120.3(10) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14 118.9 . . ?
C15 C14 C19 122.1(14) . . ?
C19 C14 H14 118.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(18) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(16) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(15) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(15) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 117.2(12) . . ?
C14 C19 C20 119.1(11) . . ?
C18 C19 C20 123.6(12) . . ?
O4 C20 C19 116.4(11) . . ?
O4 C20 C21 123.1(12) . . ?
C21 C20 C19 120.5(11) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 C20 123.3(11) . . ?
C22 C21 H21 118.4 . . ?
O5 C22 C21 124.5(10) . . ?
O5 C22 C23 114.5(10) . . ?
C21 C22 C23 120.9(10) . . ?
C24 C23 C22 124.6(11) . . ?
C28 C23 C22 120.3(12) . . ?
C28 C23 C24 115.1(13) . . ?
C23 C24 H24 118.1 . . ?
C25 C24 C23 123.8(15) . . ?
C25 C24 H24 118.1 . . ?
C24 C25 H25 120.9 . . ?
C26 C25 C24 118.2(15) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.8(17) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 118.1(18) . . ?
C28 C27 H27 121.0 . . ?
C23 C28 C27 122.9(15) . . ?
C23 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C30 C29 H29 120.3 . . ?
C30 C29 C34 119.4(14) . . ?
C34 C29 H29 120.3 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(15) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(15) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.1(15) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(15) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C35 118.5(12) . . ?
C33 C34 C29 118.9(13) . . ?
C33 C34 C35 122.6(14) . . ?
O6 C35 C34 115.4(11) . . ?
O6 C35 C36 125.2(11) . . ?
C36 C35 C34 118.8(12) . . ?
C35 C36 H36 118.2 . . ?
C35 C36 C37 123.5(12) . . ?
C37 C36 H36 118.2 . . ?
O7 C37 C36 123.9(12) . . ?
O7 C37 C38 114.5(11) . . ?
C36 C37 C38 121.5(11) . . ?
C39 C38 C37 119.8(12) . . ?
C39 C38 C43 117.3(13) . . ?
C43 C38 C37 123.0(12) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.8(14) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 118.9(14) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.3(14) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 119.9(13) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.1 . . ?
C42 C43 C38 121.7(14) . . ?
C42 C43 H43 119.1 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C49 120.0 . . ?
C49 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C44 C49 C50 119.1(11) . . ?
C48 C49 C44 120.0 . . ?
C48 C49 C50 120.5(11) . . ?
O8 C50 C49 114.4(12) . . ?
O8 C50 C49' 120.4(19) . . ?
O8 C50 C51 122.6(13) . . ?
C51 C50 C49 122.9(13) . . ?
C51 C50 C49' 114.5(19) . . ?
C45' C44' H44' 120.0 . . ?
C45' C44' C49' 120.0 . . ?
C49' C44' H44' 120.0 . . ?
C44' C45' H45' 120.0 . . ?
C44' C45' C46' 120.0 . . ?
C46' C45' H45' 120.0 . . ?
C45' C46' H46' 120.0 . . ?
C47' C46' C45' 120.0 . . ?
C47' C46' H46' 120.0 . . ?
C46' C47' H47' 120.0 . . ?
C48' C47' C46' 120.0 . . ?
C48' C47' H47' 120.0 . . ?
C47' C48' H48' 120.0 . . ?
C47' C48' C49' 120.0 . . ?
C49' C48' H48' 120.0 . . ?
C44' C49' C50 112(2) . . ?
C48' C49' C50 128(2) . . ?
C48' C49' C44' 120.0 . . ?
C50 C51 H51 118.0 . . ?
C50 C51 C52 124.0(14) . . ?
C52 C51 H51 118.0 . . ?
O9 C52 C51 125.2(13) . . ?
O9 C52 C53 117.3(12) . . ?
C51 C52 C53 117.4(12) . . ?
C54 C53 C52 123.9(15) . . ?
C58 C53 C52 119.3(12) . . ?
C58 C53 C54 116.8(14) . . ?
C53 C54 H54 118.8 . . ?
C55 C54 C53 122.3(17) . . ?
C55 C54 H54 118.8 . . ?
C54 C55 H55 120.3 . . ?
C54 C55 C56 119.4(16) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.5(14) . . ?
C57 C56 H56 120.2 . . ?
C56 C57 H57 120.9 . . ?
C58 C57 C56 118.2(17) . . ?
C58 C57 H57 120.9 . . ?
C53 C58 H58 118.2 . . ?
C57 C58 C53 123.6(16) . . ?
C57 C58 H58 118.2 . . ?
C60 C59 H59 119.7 . . ?
C60 C59 C64 120.6(12) . . ?
C64 C59 H59 119.7 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.1(13) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.3(13) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(13) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 119.6 . . ?
C62 C63 C64 120.7(13) . . ?
C64 C63 H63 119.6 . . ?
C59 C64 C65 118.3(10) . . ?
C63 C64 C59 118.2(12) . . ?
C63 C64 C65 123.3(11) . . ?
O10 C65 C64 117.2(11) . . ?
O10 C65 C66 121.7(11) . . ?
C66 C65 C64 121.1(10) . . ?
C65 C66 H66 117.1 . . ?
C67 C66 C65 125.8(11) . . ?
C67 C66 H66 117.1 . . ?
O11 C67 C66 124.8(11) . . ?
O11 C67 C68 115.9(10) . . ?
C66 C67 C68 119.3(10) . . ?
C69 C68 C67 122.7(11) . . ?
C69 C68 C73 117.2(12) . . ?
C73 C68 C67 120.1(12) . . ?
C68 C69 H69 119.5 . . ?
C68 C69 C70 121.0(13) . . ?
C70 C69 H69 119.5 . . ?
C69 C70 H70 120.1 . . ?
C71 C70 C69 119.7(14) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 119.6 . . ?
C70 C71 C72 120.8(13) . . ?
C72 C71 H71 119.6 . . ?
C71 C72 H72 120.6 . . ?
C73 C72 C71 118.7(14) . . ?
C73 C72 H72 120.6 . . ?
C68 C73 H73 118.8 . . ?
C72 C73 C68 122.4(14) . . ?
C72 C73 H73 118.8 . . ?
N7 C79 C80 175(3) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C74 N5 C76 120.5(7) . . ?
C74 N5 C75 120.4(7) . . ?
C76 N5 C75 119.1(7) . . ?
O12 C74 N5 121.8(11) . . ?
O12 C74 H74 119.1 . . ?
N5 C74 H74 119.1 . . ?
N5 C76 H76A 109.5 . . ?
N5 C76 H76B 109.5 . . ?
N5 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N5 C75 H75A 109.5 . . ?
N5 C75 H75B 109.5 . . ?
N5 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H75D C75' H75E 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
N5' C75' H75D 109.5 . . ?
N5' C75' H75E 109.5 . . ?
N5' C75' H75F 109.5 . . ?
C74' N5' C75' 120.2(7) . . ?
C74' N5' C76' 120.1(7) . . ?
C76' N5' C75' 119.7(7) . . ?
O12 C74' N5' 128(2) . . ?
O12 C74' H74' 116.0 . . ?
N5' C74' H74' 116.0 . . ?
N5' C76' H76D 109.5 . . ?
N5' C76' H76E 109.5 . . ?
N5' C76' H76F 109.5 . . ?
H76D C76' H76E 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C2 C1 7.3(12) . . . . ?
Tb1 O1 C2 C1 -145.8(8) 3_756 . . . ?
Tb1 O1 C2 C3 37.1(14) 3_756 . . . ?
Tb1 O1 C2 C3 -169.9(8) . . . . ?
Tb1 O2 C11 N3 7.1(16) . . . . ?
Tb1 O2 C11 C12 -173.9(7) . . . . ?
Tb1 O4 C20 C19 146.7(8) . . . . ?
Tb1 O4 C20 C21 -34.8(16) . . . . ?
Tb1 O5 C22 C21 13.4(18) . . . . ?
Tb1 O5 C22 C23 -167.5(7) . . . . ?
Tb1 O12 C74 N5 158.7(9) . . . . ?
Tb1 O12 C74' N5' -151.4(19) . . . . ?
Tb1 N1 C1 C2 -9.1(12) . . . . ?
Tb1 N1 C1 C6 171.0(8) . . . . ?
Tb1 N1 C9 C8 -171.3(9) . . . . ?
Tb1 N1 C9 C10 7.3(14) . . . . ?
Tb1 N2 N3 Tb2 -179.1(4) . . . . ?
Tb1 N2 N3 C11 -2.7(11) . . . . ?
Tb1 N2 C10 C9 -1.2(14) . . . . ?
Tb2 O6 C35 C34 147.7(8) . . . . ?
Tb2 O6 C35 C36 -22.8(18) . . . . ?
Tb2 O7 C37 C36 16.3(19) . . . . ?
Tb2 O7 C37 C38 -158.5(8) . . . . ?
Tb2 O8 C50 C49 164.5(10) . . . . ?
Tb2 O8 C50 C49' 144.3(19) . . . . ?
Tb2 O8 C50 C51 -17(2) . . . . ?
Tb2 O9 C52 C51 6(2) . . . . ?
Tb2 O9 C52 C53 -171.3(9) . . . . ?
Tb2 O10 C65 C64 -156.8(9) . . . . ?
Tb2 O10 C65 C66 21.4(19) . . . . ?
Tb2 O11 C67 C66 -4.4(18) . . . . ?
Tb2 O11 C67 C68 173.7(8) . . . . ?
Tb2 N3 C11 O2 174.4(8) . . . . ?
Tb2 N3 C11 C12 -4.5(13) . . . . ?
Tb2 N4 C12 C11 3.9(14) . . . . ?
Tb2 N4 C12 C13 -176.2(9) . . . . ?
O1 C2 C3 C4 178.4(11) . . . . ?
O2 C11 C12 N4 -178.5(10) . . . . ?
O2 C11 C12 C13 1.6(16) . . . . ?
O3 N4 C12 C11 -178.1(9) . . . . ?
O3 N4 C12 C13 1.8(16) . . . . ?
O4 C20 C21 C22 2.1(19) . . . . ?
O5 C22 C23 C24 -162.8(12) . . . . ?
O5 C22 C23 C28 14.2(17) . . . . ?
O6 C35 C36 C37 -4(2) . . . . ?
O7 C37 C38 C39 15.4(17) . . . . ?
O7 C37 C38 C43 -163.4(12) . . . . ?
O8 C50 C49' C44' 37(3) . . . . ?
O8 C50 C49' C48' -146(2) . . . . ?
O8 C50 C51 C52 2(3) . . . . ?
O9 C52 C53 C54 -145.0(14) . . . . ?
O9 C52 C53 C58 32.1(19) . . . . ?
O10 C65 C66 C67 -4(2) . . . . ?
O11 C67 C68 C69 -44.9(17) . . . . ?
O11 C67 C68 C73 133.7(12) . . . . ?
N1 C1 C2 O1 1.6(14) . . . . ?
N1 C1 C2 C3 178.9(10) . . . . ?
N1 C1 C6 C5 178.8(10) . . . . ?
N1 C1 C6 C7 -0.2(16) . . . . ?
N1 C9 C10 N2 -3.7(16) . . . . ?
N2 N3 C11 O2 -2.3(15) . . . . ?
N2 N3 C11 C12 178.7(9) . . . . ?
N3 N2 C10 C9 -178.7(10) . . . . ?
N3 C11 C12 N4 0.5(15) . . . . ?
N3 C11 C12 C13 -179.4(11) . . . . ?
C1 N1 C9 C8 -3.2(17) . . . . ?
C1 N1 C9 C10 175.4(10) . . . . ?
C1 C2 C3 C4 1.2(17) . . . . ?
C1 C6 C7 C8 -0.9(18) . . . . ?
C2 C1 C6 C5 -1.1(16) . . . . ?
C2 C1 C6 C7 179.9(11) . . . . ?
C2 C3 C4 C5 1.2(19) . . . . ?
C3 C4 C5 C6 -3.5(19) . . . . ?
C4 C5 C6 C1 3.4(17) . . . . ?
C4 C5 C6 C7 -177.7(12) . . . . ?
C5 C6 C7 C8 -179.8(12) . . . . ?
C6 C1 C2 O1 -178.5(10) . . . . ?
C6 C1 C2 C3 -1.2(16) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 N1 2(2) . . . . ?
C7 C8 C9 C10 -176.3(12) . . . . ?
C8 C9 C10 N2 174.9(12) . . . . ?
C9 N1 C1 C2 -177.9(10) . . . . ?
C9 N1 C1 C6 2.2(16) . . . . ?
C10 N2 N3 Tb2 -1.4(14) . . . . ?
C10 N2 N3 C11 174.9(10) . . . . ?
C14 C15 C16 C17 0(4) . . . . ?
C14 C19 C20 O4 26.4(17) . . . . ?
C14 C19 C20 C21 -152.2(13) . . . . ?
C15 C14 C19 C18 -3(3) . . . . ?
C15 C14 C19 C20 175.6(18) . . . . ?
C15 C16 C17 C18 -1(3) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C17 C18 C19 C14 1.5(19) . . . . ?
C17 C18 C19 C20 -176.9(12) . . . . ?
C18 C19 C20 O4 -155.3(11) . . . . ?
C18 C19 C20 C21 26.1(17) . . . . ?
C19 C14 C15 C16 2(4) . . . . ?
C19 C20 C21 C22 -179.4(11) . . . . ?
C20 C21 C22 O5 8.5(19) . . . . ?
C20 C21 C22 C23 -170.4(11) . . . . ?
C21 C22 C23 C24 16.2(18) . . . . ?
C21 C22 C23 C28 -166.7(13) . . . . ?
C22 C23 C24 C25 177.6(14) . . . . ?
C22 C23 C28 C27 -175.0(17) . . . . ?
C23 C24 C25 C26 -1(3) . . . . ?
C24 C23 C28 C27 2(2) . . . . ?
C24 C25 C26 C27 -1(3) . . . . ?
C25 C26 C27 C28 4(4) . . . . ?
C26 C27 C28 C23 -4(3) . . . . ?
C28 C23 C24 C25 0(2) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
C29 C34 C35 O6 -20.2(16) . . . . ?
C29 C34 C35 C36 151.0(12) . . . . ?
C30 C29 C34 C33 4.4(18) . . . . ?
C30 C29 C34 C35 -174.2(11) . . . . ?
C30 C31 C32 C33 2(2) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C32 C33 C34 C29 -2(2) . . . . ?
C32 C33 C34 C35 176.0(13) . . . . ?
C33 C34 C35 O6 161.3(12) . . . . ?
C33 C34 C35 C36 -27.5(18) . . . . ?
C34 C29 C30 C31 -3(2) . . . . ?
C34 C35 C36 C37 -174.6(12) . . . . ?
C35 C36 C37 O7 8(2) . . . . ?
C35 C36 C37 C38 -177.2(11) . . . . ?
C36 C37 C38 C39 -159.5(13) . . . . ?
C36 C37 C38 C43 21.7(19) . . . . ?
C37 C38 C39 C40 -179.0(13) . . . . ?
C37 C38 C43 C42 179.3(14) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C39 C38 C43 C42 0(2) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C40 C41 C42 C43 0(2) . . . . ?
C41 C42 C43 C38 0(2) . . . . ?
C43 C38 C39 C40 0(2) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C44 C49 C50 O8 -4.7(18) . . . . ?
C44 C49 C50 C51 176.6(15) . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
C45 C44 C49 C50 -172.6(15) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C44 0.0 . . . . ?
C47 C48 C49 C50 172.4(15) . . . . ?
C48 C49 C50 O8 -177.2(11) . . . . ?
C48 C49 C50 C51 4(2) . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
C49 C50 C51 C52 -179.6(16) . . . . ?
C50 C51 C52 O9 3(3) . . . . ?
C50 C51 C52 C53 -179.4(16) . . . . ?
C44' C45' C46' C47' 0.0 . . . . ?
C45' C44' C49' C50 177(3) . . . . ?
C45' C44' C49' C48' 0.0 . . . . ?
C45' C46' C47' C48' 0.0 . . . . ?
C46' C47' C48' C49' 0.0 . . . . ?
C47' C48' C49' C50 -176(3) . . . . ?
C47' C48' C49' C44' 0.0 . . . . ?
C49' C50 C51 C52 -160(2) . . . . ?
C49' C44' C45' C46' 0.0 . . . . ?
C51 C50 C49' C44' -159.9(19) . . . . ?
C51 C50 C49' C48' 16(4) . . . . ?
C51 C52 C53 C54 37(2) . . . . ?
C51 C52 C53 C58 -145.7(16) . . . . ?
C52 C53 C54 C55 177.5(15) . . . . ?
C52 C53 C58 C57 -178.7(15) . . . . ?
C53 C54 C55 C56 0(3) . . . . ?
C54 C53 C58 C57 -1(2) . . . . ?
C54 C55 C56 C57 0(3) . . . . ?
C55 C56 C57 C58 -1(3) . . . . ?
C56 C57 C58 C53 2(3) . . . . ?
C58 C53 C54 C55 0(2) . . . . ?
C59 C60 C61 C62 2(2) . . . . ?
C59 C64 C65 O10 -2.7(17) . . . . ?
C59 C64 C65 C66 179.1(12) . . . . ?
C60 C59 C64 C63 2(2) . . . . ?
C60 C59 C64 C65 178.3(12) . . . . ?
C60 C61 C62 C63 -2(3) . . . . ?
C61 C62 C63 C64 1(3) . . . . ?
C62 C63 C64 C59 -1(2) . . . . ?
C62 C63 C64 C65 -177.5(14) . . . . ?
C63 C64 C65 O10 173.8(13) . . . . ?
C63 C64 C65 C66 -4.5(19) . . . . ?
C64 C59 C60 C61 -2(2) . . . . ?
C64 C65 C66 C67 174.1(12) . . . . ?
C65 C66 C67 O11 -3(2) . . . . ?
C65 C66 C67 C68 179.0(12) . . . . ?
C66 C67 C68 C69 133.3(13) . . . . ?
C66 C67 C68 C73 -48.1(17) . . . . ?
C67 C68 C69 C70 -178.3(12) . . . . ?
C67 C68 C73 C72 179.1(13) . . . . ?
C68 C69 C70 C71 -1(2) . . . . ?
C69 C68 C73 C72 -2(2) . . . . ?
C69 C70 C71 C72 -2(2) . . . . ?
C70 C71 C72 C73 3(2) . . . . ?
C71 C72 C73 C68 -1(2) . . . . ?
C73 C68 C69 C70 3.1(19) . . . . ?
C76 N5 C74 O12 175.6(18) . . . . ?
C75 N5 C74 O12 -4.3(18) . . . . ?
C75' N5' C74' O12 12(4) . . . . ?
C76' N5' C74' O12 -168(4) . . . . ?

_shelx_SHELXL_version_number     2014/8
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1486221'
_audit_update_record             
;
2016-11-04 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2016-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C152 H122 Dy4 N10 O24'
_chemical_formula_sum            'C152 H122 Dy4 N10 O24'
_chemical_formula_weight         3122.59
_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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5775(12)
_cell_length_b                   18.5073(15)
_cell_length_c                   27.600(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.990(2)
_cell_angle_gamma                90
_cell_volume                     6758.0(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15606
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.661
_exptl_absorpt_coefficient_mu    2.261
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3120
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            83687
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         3.018
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9403
	          2theta: -15.0968
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9403
	          2theta: -15.0968
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9403
	          2theta: -15.0968
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.042785
_diffrn_orient_matrix_UB_12      -0.057654
_diffrn_orient_matrix_UB_13      0.023635
_diffrn_orient_matrix_UB_21      -0.019151
_diffrn_orient_matrix_UB_22      0.030671
_diffrn_orient_matrix_UB_23      0.040151
_diffrn_orient_matrix_UB_31      -0.031698
_diffrn_orient_matrix_UB_32      0.004849
_diffrn_orient_matrix_UB_33      -0.018823
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12842
_reflns_number_total             15525
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         15525
_refine_ls_number_restraints     260
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.050
_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)+(0.0309P)²+17.1302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0815
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C67-C68 = C67-C68'
 1.52 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C68' \\sim C69'
\\sim C70' \\sim C71' \\sim C72' \\sim C73': within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C68') \\sim Ueq,
Uanis(C69') \\sim Ueq, Uanis(C70') \\sim Ueq, Uanis(C71') \\sim Ueq,
Uanis(C72') \\sim Ueq, Uanis(C73') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: C68(0.5) C69(0.5) H69(0.5) C70(0.5) H70(0.5) C71(0.5) H71(0.5)
 C72(0.5) H72(0.5) C73(0.5) H73(0.5) C68'(0.5) C69'(0.5) H69'(0.5) C70'(0.5)
 H70'(0.5) C71'(0.5) H71'(0.5) C72'(0.5) H72'(0.5) C73'(0.5) H73'(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C69(H69),
  C70(H70), C71(H71), C72(H72), C73(H73), C69'(H69'), C70'(H70'), C71'(H71'),
 C72'(H72'), C73'(H73'), C74(H74)
5.b Fitted hexagon refined as free rotating group:
 C68(C69,C70,C71,C72,C73), C68'(C69',C70',C71',C72',C73')
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C)
5.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.03705(2) 0.45712(2) 0.94331(2) 0.02231(5) Uani 1 1 d . . . . .
Dy2 Dy 0.04496(2) 0.32719(2) 0.74860(2) 0.02672(5) Uani 1 1 d . . . . .
O1 O 0.01840(18) 0.43394(12) 1.02576(9) 0.0260(5) Uani 1 1 d . . . . .
O2 O 0.06443(18) 0.50498(12) 0.86901(9) 0.0270(5) Uani 1 1 d . . . . .
O3 O 0.1069(2) 0.49330(15) 0.70833(11) 0.0443(7) Uani 1 1 d . . . . .
H3 H 0.1028 0.4625 0.6856 0.066 Uiso 1 1 calc GR . . . .
O4 O 0.18171(17) 0.52139(13) 0.97715(10) 0.0283(5) Uani 1 1 d . . . . .
O5 O 0.16899(17) 0.37776(13) 0.95649(10) 0.0298(6) Uani 1 1 d . . . . .
O6 O 0.0841(2) 0.35990(14) 0.67294(10) 0.0393(7) Uani 1 1 d . . . . .
O7 O 0.0635(2) 0.22208(13) 0.70601(10) 0.0313(6) Uani 1 1 d . . . . .
O8 O 0.2207(2) 0.32811(14) 0.76370(11) 0.0383(6) Uani 1 1 d . . . . .
O9 O 0.10630(19) 0.25025(14) 0.81410(10) 0.0330(6) Uani 1 1 d . . . . .
O10 O -0.09191(19) 0.25902(14) 0.75732(9) 0.0313(6) Uani 1 1 d . . . . .
O11 O -0.1026(2) 0.37590(15) 0.69732(11) 0.0384(6) Uani 1 1 d . . . . .
N1 N -0.0314(2) 0.33586(15) 0.95379(11) 0.0243(6) Uani 1 1 d . . . . .
N2 N 0.0017(2) 0.37569(15) 0.86775(11) 0.0244(6) Uani 1 1 d . . . . .
N3 N 0.0215(2) 0.39980(15) 0.82331(11) 0.0255(6) Uani 1 1 d . . . . .
N4 N 0.0826(2) 0.46123(16) 0.74936(12) 0.0304(7) Uani 1 1 d . . . . .
C1 C -0.0346(2) 0.31502(19) 1.00039(13) 0.0262(7) Uani 1 1 d . . . . .
C2 C -0.0055(3) 0.36797(18) 1.03884(13) 0.0258(7) Uani 1 1 d . . . . .
C3 C -0.0054(3) 0.3473(2) 1.08665(15) 0.0330(8) Uani 1 1 d . . . . .
H3A H 0.0137 0.3811 1.1129 0.040 Uiso 1 1 calc R . . . .
C4 C -0.0329(3) 0.2771(2) 1.09735(15) 0.0380(9) Uani 1 1 d . . . . .
H4 H -0.0315 0.2645 1.1309 0.046 Uiso 1 1 calc R . . . .
C5 C -0.0617(3) 0.2261(2) 1.06112(15) 0.0391(9) Uani 1 1 d . . . . .
H5 H -0.0806 0.1790 1.0694 0.047 Uiso 1 1 calc R . . . .
C6 C -0.0632(3) 0.2441(2) 1.01141(15) 0.0329(8) Uani 1 1 d . . . . .
C7 C -0.0936(3) 0.1970(2) 0.97023(15) 0.0376(9) Uani 1 1 d . . . . .
H7 H -0.1149 0.1493 0.9754 0.045 Uiso 1 1 calc R . . . .
C8 C -0.0926(3) 0.2192(2) 0.92329(15) 0.0340(8) Uani 1 1 d . . . . .
H8 H -0.1150 0.1879 0.8957 0.041 Uiso 1 1 calc R . . . .
C9 C -0.0576(3) 0.28968(19) 0.91618(14) 0.0283(7) Uani 1 1 d . . . . .
C10 C -0.0423(3) 0.31452(19) 0.86810(14) 0.0269(7) Uani 1 1 d . . . . .
H10 H -0.0638 0.2867 0.8387 0.032 Uiso 1 1 calc R . . . .
C11 C 0.0549(2) 0.46807(18) 0.82983(13) 0.0250(7) Uani 1 1 d . . . . .
C12 C 0.0807(3) 0.50368(19) 0.78559(14) 0.0270(7) Uani 1 1 d . . . . .
C13 C 0.1018(3) 0.5831(2) 0.78628(16) 0.0359(9) Uani 1 1 d . . . . .
H13A H 0.1668 0.5915 0.7773 0.054 Uiso 1 1 calc GR . . . .
H13B H 0.1046 0.6022 0.8197 0.054 Uiso 1 1 calc GR . . . .
H13C H 0.0480 0.6075 0.7623 0.054 Uiso 1 1 calc GR . . . .
C14 C 0.2947(3) 0.6396(2) 1.01122(17) 0.0393(9) Uani 1 1 d . . . . .
H14 H 0.2252 0.6445 0.9955 0.047 Uiso 1 1 calc R . . . .
C15 C 0.3510(3) 0.7007(2) 1.0281(2) 0.0524(12) Uani 1 1 d . . . . .
H15 H 0.3201 0.7470 1.0237 0.063 Uiso 1 1 calc R . . . .
C16 C 0.4519(3) 0.6945(2) 1.05114(19) 0.0497(12) Uani 1 1 d . . . . .
H16 H 0.4906 0.7363 1.0627 0.060 Uiso 1 1 calc R . . . .
C17 C 0.4960(3) 0.6270(2) 1.05723(18) 0.0439(10) Uani 1 1 d . . . . .
H17 H 0.5653 0.6224 1.0733 0.053 Uiso 1 1 calc R . . . .
C18 C 0.4400(3) 0.5658(2) 1.04012(16) 0.0367(9) Uani 1 1 d . . . . .
H18 H 0.4715 0.5197 1.0443 0.044 Uiso 1 1 calc R . . . .
C19 C 0.3378(3) 0.57137(19) 1.01683(13) 0.0262(7) Uani 1 1 d . . . . .
C20 C 0.2725(2) 0.50771(18) 0.99831(13) 0.0246(7) Uani 1 1 d . . . . .
C21 C 0.3113(3) 0.43720(19) 1.00458(14) 0.0303(8) Uani 1 1 d . . . . .
H21 H 0.3781 0.4306 1.0238 0.036 Uiso 1 1 calc R . . . .
C22 C 0.2568(3) 0.37629(19) 0.98404(14) 0.0278(7) Uani 1 1 d . . . . .
C23 C 0.3028(3) 0.3027(2) 0.99333(16) 0.0369(9) Uani 1 1 d . . . . .
C24 C 0.2747(3) 0.2492(2) 0.95734(18) 0.0452(11) Uani 1 1 d . . . . .
H24 H 0.2275 0.2600 0.9272 0.054 Uiso 1 1 calc R . . . .
C25 C 0.3149(4) 0.1805(3) 0.9652(2) 0.0650(16) Uani 1 1 d . . . . .
H25 H 0.2968 0.1445 0.9403 0.078 Uiso 1 1 calc R . . . .
C26 C 0.3816(5) 0.1644(3) 1.0097(2) 0.081(2) Uani 1 1 d . . . . .
H26 H 0.4092 0.1172 1.0153 0.097 Uiso 1 1 calc R . . . .
C27 C 0.4082(5) 0.2164(3) 1.0458(2) 0.086(2) Uani 1 1 d . . . . .
H27 H 0.4521 0.2046 1.0767 0.104 Uiso 1 1 calc R . . . .
C28 C 0.3713(4) 0.2858(2) 1.0372(2) 0.0613(15) Uani 1 1 d . . . . .
H28 H 0.3929 0.3223 1.0615 0.074 Uiso 1 1 calc R . . . .
C29 C 0.0800(3) 0.4394(2) 0.58893(16) 0.0398(9) Uani 1 1 d . . . . .
H29 H 0.0346 0.4522 0.6092 0.048 Uiso 1 1 calc R . . . .
C30 C 0.0933(4) 0.4854(2) 0.55143(18) 0.0476(11) Uani 1 1 d . . . . .
H30 H 0.0586 0.5303 0.5466 0.057 Uiso 1 1 calc R . . . .
C31 C 0.1569(4) 0.4660(3) 0.52099(19) 0.0513(12) Uani 1 1 d . . . . .
H31 H 0.1660 0.4975 0.4951 0.062 Uiso 1 1 calc R . . . .
C32 C 0.2071(4) 0.4010(3) 0.52827(18) 0.0510(12) Uani 1 1 d . . . . .
H32 H 0.2500 0.3873 0.5070 0.061 Uiso 1 1 calc R . . . .
C33 C 0.1956(3) 0.3555(2) 0.56637(17) 0.0425(10) Uani 1 1 d . . . . .
H33 H 0.2314 0.3110 0.5712 0.051 Uiso 1 1 calc R . . . .
C34 C 0.1330(3) 0.3738(2) 0.59729(15) 0.0352(9) Uani 1 1 d . . . . .
C35 C 0.1169(3) 0.3272(2) 0.63907(14) 0.0320(8) Uani 1 1 d . . . . .
C36 C 0.1330(3) 0.2531(2) 0.63808(14) 0.0319(8) Uani 1 1 d . . . . .
H36 H 0.1652 0.2347 0.6134 0.038 Uiso 1 1 calc R . . . .
C37 C 0.1048(3) 0.20352(19) 0.67116(13) 0.0263(7) Uani 1 1 d . . . . .
C38 C 0.1235(3) 0.12427(19) 0.66651(13) 0.0260(7) Uani 1 1 d . . . . .
C39 C 0.1152(3) 0.0796(2) 0.70581(14) 0.0304(8) Uani 1 1 d . . . . .
H39 H 0.0948 0.0996 0.7337 0.037 Uiso 1 1 calc R . . . .
C40 C 0.1361(3) 0.0063(2) 0.70506(15) 0.0356(9) Uani 1 1 d . . . . .
H40 H 0.1304 -0.0235 0.7323 0.043 Uiso 1 1 calc R . . . .
C41 C 0.1654(3) -0.0231(2) 0.66444(16) 0.0370(9) Uani 1 1 d . . . . .
H41 H 0.1806 -0.0732 0.6639 0.044 Uiso 1 1 calc R . . . .
C42 C 0.1724(3) 0.0202(2) 0.62461(16) 0.0379(9) Uani 1 1 d . . . . .
H42 H 0.1912 -0.0003 0.5965 0.046 Uiso 1 1 calc R . . . .
C43 C 0.1519(3) 0.0936(2) 0.62562(14) 0.0315(8) Uani 1 1 d . . . . .
H43 H 0.1573 0.1232 0.5982 0.038 Uiso 1 1 calc R . . . .
C44 C 0.3915(4) 0.3329(3) 0.7255(2) 0.0596(14) Uani 1 1 d . . . . .
H44 H 0.3317 0.3546 0.7065 0.072 Uiso 1 1 calc R . . . .
C45 C 0.4836(5) 0.3446(4) 0.7120(3) 0.079(2) Uani 1 1 d . . . . .
H45 H 0.4859 0.3741 0.6841 0.095 Uiso 1 1 calc R . . . .
C46 C 0.5695(5) 0.3139(4) 0.7386(4) 0.101(3) Uani 1 1 d . . . . .
H46 H 0.6320 0.3217 0.7294 0.121 Uiso 1 1 calc R . . . .
C47 C 0.5660(5) 0.2724(4) 0.7783(4) 0.102(3) Uani 1 1 d . . . . .
H47 H 0.6266 0.2511 0.7967 0.123 Uiso 1 1 calc R . . . .
C48 C 0.4750(4) 0.2597(4) 0.7931(3) 0.0804(19) Uani 1 1 d . . . . .
H48 H 0.4739 0.2305 0.8212 0.096 Uiso 1 1 calc R . . . .
C49 C 0.3865(3) 0.2905(3) 0.7657(2) 0.0508(13) Uani 1 1 d . . . . .
C50 C 0.2857(3) 0.2791(2) 0.77831(17) 0.0405(10) Uani 1 1 d . . . . .
C51 C 0.2677(3) 0.2164(2) 0.80343(16) 0.0407(10) Uani 1 1 d . . . . .
H51 H 0.3186 0.1802 0.8100 0.049 Uiso 1 1 calc R . . . .
C52 C 0.1780(3) 0.2045(2) 0.81922(14) 0.0326(8) Uani 1 1 d . . . . .
C53 C 0.1604(3) 0.1353(2) 0.84419(15) 0.0357(9) Uani 1 1 d . . . . .
C54 C 0.2048(4) 0.0707(3) 0.83521(18) 0.0487(11) Uani 1 1 d . . . . .
H54 H 0.2526 0.0700 0.8148 0.058 Uiso 1 1 calc R . . . .
C55 C 0.1796(4) 0.0076(3) 0.8559(2) 0.0618(14) Uani 1 1 d . . . . .
H55 H 0.2099 -0.0366 0.8495 0.074 Uiso 1 1 calc R . . . .
C56 C 0.1104(4) 0.0078(3) 0.8860(2) 0.0615(14) Uani 1 1 d . . . . .
H56 H 0.0934 -0.0360 0.9001 0.074 Uiso 1 1 calc R . . . .
C57 C 0.0667(4) 0.0718(3) 0.89522(19) 0.0523(12) Uani 1 1 d . . . . .
H57 H 0.0194 0.0724 0.9159 0.063 Uiso 1 1 calc R . . . .
C58 C 0.0915(3) 0.1349(2) 0.87454(16) 0.0413(10) Uani 1 1 d . . . . .
H58 H 0.0610 0.1789 0.8811 0.050 Uiso 1 1 calc R . . . .
C59 C -0.1429(3) 0.1193(2) 0.77004(15) 0.0414(10) Uani 1 1 d . . . . .
H59 H -0.0801 0.1374 0.7884 0.050 Uiso 1 1 calc R . . . .
C60 C -0.1734(4) 0.0503(3) 0.77932(18) 0.0557(13) Uani 1 1 d . . . . .
H60 H -0.1320 0.0215 0.8043 0.067 Uiso 1 1 calc R . . . .
C61 C -0.2643(4) 0.0231(3) 0.75219(18) 0.0555(13) Uani 1 1 d . . . . .
H61 H -0.2849 -0.0246 0.7581 0.067 Uiso 1 1 calc R . . . .
C62 C -0.3242(3) 0.0654(3) 0.71677(17) 0.0476(11) Uani 1 1 d . . . . .
H62 H -0.3868 0.0470 0.6983 0.057 Uiso 1 1 calc R . . . .
C63 C -0.2949(3) 0.1346(2) 0.70747(16) 0.0391(9) Uani 1 1 d . . . . .
H63 H -0.3374 0.1633 0.6828 0.047 Uiso 1 1 calc R . . . .
C64 C -0.2035(3) 0.1623(2) 0.73399(14) 0.0318(8) Uani 1 1 d . . . . .
C65 C -0.1648(3) 0.2355(2) 0.72409(14) 0.0290(8) Uani 1 1 d . . . . .
C66 C -0.2077(3) 0.2738(2) 0.68070(15) 0.0364(9) Uani 1 1 d . . . . .
H66 H -0.2598 0.2512 0.6567 0.044 Uiso 1 1 calc R . . . .
C67 C -0.1777(3) 0.3438(2) 0.67096(14) 0.0357(9) Uani 1 1 d D . . . .
C68 C -0.2372(6) 0.3905(5) 0.6294(3) 0.043(2) Uani 0.5 1 d D U P A 1
C69 C -0.3196(6) 0.3636(3) 0.5948(3) 0.056(2) Uani 0.5 1 d G U P A 1
H69 H -0.3407 0.3150 0.5972 0.067 Uiso 0.5 1 calc R . P A 1
C70 C -0.3712(5) 0.4078(4) 0.5568(3) 0.062(2) Uani 0.5 1 d G U P A 1
H70 H -0.4275 0.3894 0.5331 0.075 Uiso 0.5 1 calc R . P A 1
C71 C -0.3404(6) 0.4788(4) 0.5533(3) 0.058(2) Uani 0.5 1 d G U P A 1
H71 H -0.3757 0.5090 0.5273 0.070 Uiso 0.5 1 calc R . P A 1
C72 C -0.2580(6) 0.5057(4) 0.5880(3) 0.054(2) Uani 0.5 1 d G U P A 1
H72 H -0.2370 0.5543 0.5856 0.065 Uiso 0.5 1 calc R . P A 1
C73 C -0.2064(5) 0.4615(5) 0.6260(3) 0.0424(19) Uani 0.5 1 d G U P A 1
H73 H -0.1501 0.4799 0.6497 0.051 Uiso 0.5 1 calc R . P A 1
C68' C -0.2379(6) 0.3808(5) 0.6242(3) 0.042(2) Uani 0.5 1 d D U P A 2
C69' C -0.2927(6) 0.3438(3) 0.5830(3) 0.053(2) Uani 0.5 1 d G U P A 2
H69' H -0.2928 0.2925 0.5827 0.064 Uiso 0.5 1 calc R . P A 2
C70' C -0.3475(6) 0.3820(4) 0.5424(2) 0.059(2) Uani 0.5 1 d G U P A 2
H70' H -0.3850 0.3567 0.5143 0.071 Uiso 0.5 1 calc R . P A 2
C71' C -0.3474(6) 0.4571(4) 0.5430(3) 0.058(2) Uani 0.5 1 d G U P A 2
H71' H -0.3848 0.4832 0.5152 0.070 Uiso 0.5 1 calc R . P A 2
C72' C -0.2925(6) 0.4940(3) 0.5841(3) 0.055(2) Uani 0.5 1 d G U P A 2
H72' H -0.2924 0.5454 0.5845 0.066 Uiso 0.5 1 calc R . P A 2
C73' C -0.2378(6) 0.4559(5) 0.6247(3) 0.047(2) Uani 0.5 1 d G U P A 2
H73' H -0.2003 0.4811 0.6529 0.057 Uiso 0.5 1 calc R . P A 2
O12 O -0.13589(18) 0.46411(14) 0.90430(10) 0.0318(6) Uani 1 1 d . . . . .
N5 N -0.2968(2) 0.4967(2) 0.87094(12) 0.0371(8) Uani 1 1 d . . . . .
C74 C -0.2044(3) 0.5097(2) 0.89668(14) 0.0298(8) Uani 1 1 d . . . . .
H74 H -0.1895 0.5567 0.9102 0.036 Uiso 1 1 calc R . . . .
C75 C -0.3247(3) 0.4256(3) 0.84979(18) 0.0528(12) Uani 1 1 d . . . . .
H75A H -0.2673 0.3926 0.8596 0.079 Uiso 1 1 calc GR . . . .
H75B H -0.3435 0.4292 0.8135 0.079 Uiso 1 1 calc GR . . . .
H75C H -0.3822 0.4071 0.8621 0.079 Uiso 1 1 calc GR . . . .
C76 C -0.3725(3) 0.5537(3) 0.86105(19) 0.0532(13) Uani 1 1 d . . . . .
H76A H -0.3445 0.5978 0.8784 0.080 Uiso 1 1 calc GR . . . .
H76B H -0.4322 0.5386 0.8729 0.080 Uiso 1 1 calc GR . . . .
H76C H -0.3917 0.5630 0.8252 0.080 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.8394(4) 3_567 ?
Dy1 O1 2.377(2) 3_567 ?
Dy1 O1 2.385(2) . ?
Dy1 O2 2.339(3) . ?
Dy1 O4 2.307(2) . ?
Dy1 O5 2.282(2) . ?
Dy1 N1 2.471(3) . ?
Dy1 N2 2.530(3) . ?
Dy1 O12 2.356(2) . ?
Dy2 O6 2.347(3) . ?
Dy2 O7 2.315(2) . ?
Dy2 O8 2.328(3) . ?
Dy2 O9 2.305(3) . ?
Dy2 O10 2.303(3) . ?
Dy2 O11 2.357(3) . ?
Dy2 N3 2.541(3) . ?
Dy2 N4 2.532(3) . ?
O1 Dy1 2.377(2) 3_567 ?
O1 C2 1.334(4) . ?
O2 C11 1.261(4) . ?
O3 H3 0.8400 . ?
O3 N4 1.382(4) . ?
O4 C20 1.265(4) . ?
O5 C22 1.262(4) . ?
O6 C35 1.275(5) . ?
O7 C37 1.265(4) . ?
O8 C50 1.267(5) . ?
O9 C52 1.274(4) . ?
O10 C65 1.266(4) . ?
O11 C67 1.261(5) . ?
N1 C1 1.353(5) . ?
N1 C9 1.330(4) . ?
N2 N3 1.387(4) . ?
N2 C10 1.281(4) . ?
N3 C11 1.341(4) . ?
N4 C12 1.276(5) . ?
C1 C2 1.433(5) . ?
C1 C6 1.422(5) . ?
C2 C3 1.374(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.401(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(6) . ?
C6 C7 1.418(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.362(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.416(5) . ?
C9 C10 1.463(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.497(5) . ?
C12 C13 1.496(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.386(6) . ?
C14 C19 1.385(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(5) . ?
C19 C20 1.494(5) . ?
C20 C21 1.404(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(5) . ?
C22 C23 1.496(5) . ?
C23 C24 1.394(6) . ?
C23 C28 1.387(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.383(6) . ?
C29 C34 1.403(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(6) . ?
C34 C35 1.496(5) . ?
C35 C36 1.390(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.406(5) . ?
C37 C38 1.499(5) . ?
C38 C39 1.389(5) . ?
C38 C43 1.393(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.399(7) . ?
C44 C49 1.374(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.356(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.348(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.405(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(8) . ?
C49 C50 1.500(6) . ?
C50 C51 1.402(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.399(6) . ?
C52 C53 1.499(6) . ?
C53 C54 1.386(6) . ?
C53 C58 1.389(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.377(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.374(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.375(6) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.385(6) . ?
C59 C64 1.390(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.386(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.369(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.381(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.389(5) . ?
C64 C65 1.500(5) . ?
C65 C66 1.401(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.402(6) . ?
C67 C68 1.516(6) . ?
C67 C68' 1.526(6) . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C68' C69' 1.3900 . ?
C68' C73' 1.3900 . ?
C69' H69' 0.9500 . ?
C69' C70' 1.3900 . ?
C70' H70' 0.9500 . ?
C70' C71' 1.3900 . ?
C71' H71' 0.9500 . ?
C71' C72' 1.3900 . ?
C72' H72' 0.9500 . ?
C72' C73' 1.3900 . ?
C73' H73' 0.9500 . ?
O12 C74 1.238(4) . ?
N5 C74 1.318(5) . ?
N5 C75 1.455(6) . ?
N5 C76 1.455(5) . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 Dy1 36.19(5) . 3_567 ?
O1 Dy1 Dy1 36.33(6) 3_567 3_567 ?
O1 Dy1 O1 72.52(9) 3_567 . ?
O1 Dy1 N1 124.79(9) 3_567 . ?
O1 Dy1 N1 66.51(9) . . ?
O1 Dy1 N2 141.69(9) 3_567 . ?
O1 Dy1 N2 129.67(9) . . ?
O2 Dy1 Dy1 132.88(6) . 3_567 ?
O2 Dy1 O1 96.85(8) . 3_567 ?
O2 Dy1 O1 167.62(8) . . ?
O2 Dy1 N1 125.79(9) . . ?
O2 Dy1 N2 62.68(9) . . ?
O2 Dy1 O12 85.24(9) . . ?
O4 Dy1 Dy1 79.17(6) . 3_567 ?
O4 Dy1 O1 88.26(9) . . ?
O4 Dy1 O1 74.15(8) . 3_567 ?
O4 Dy1 O2 82.59(9) . . ?
O4 Dy1 N1 136.84(9) . . ?
O4 Dy1 N2 128.87(9) . . ?
O4 Dy1 O12 145.80(9) . . ?
O5 Dy1 Dy1 118.44(7) . 3_567 ?
O5 Dy1 O1 88.85(9) . . ?
O5 Dy1 O1 142.14(8) . 3_567 ?
O5 Dy1 O2 96.30(9) . . ?
O5 Dy1 O4 72.59(8) . . ?
O5 Dy1 N1 72.49(9) . . ?
O5 Dy1 N2 75.21(9) . . ?
O5 Dy1 O12 140.74(9) . . ?
N1 Dy1 Dy1 96.06(7) . 3_567 ?
N1 Dy1 N2 63.18(9) . . ?
N2 Dy1 Dy1 151.91(6) . 3_567 ?
O12 Dy1 Dy1 86.16(6) . 3_567 ?
O12 Dy1 O1 75.76(8) . 3_567 ?
O12 Dy1 O1 97.89(9) . . ?
O12 Dy1 N1 74.99(9) . . ?
O12 Dy1 N2 70.80(9) . . ?
O6 Dy2 O11 72.47(10) . . ?
O6 Dy2 N3 132.89(9) . . ?
O6 Dy2 N4 70.67(10) . . ?
O7 Dy2 O6 72.12(9) . . ?
O7 Dy2 O8 82.72(9) . . ?
O7 Dy2 O11 101.02(10) . . ?
O7 Dy2 N3 154.70(9) . . ?
O7 Dy2 N4 141.50(9) . . ?
O8 Dy2 O6 74.31(11) . . ?
O8 Dy2 O11 143.44(10) . . ?
O8 Dy2 N3 99.29(9) . . ?
O8 Dy2 N4 78.14(10) . . ?
O9 Dy2 O6 138.00(9) . . ?
O9 Dy2 O7 79.51(9) . . ?
O9 Dy2 O8 71.88(10) . . ?
O9 Dy2 O11 144.67(9) . . ?
O9 Dy2 N3 77.25(9) . . ?
O9 Dy2 N4 124.20(10) . . ?
O10 Dy2 O6 125.70(10) . . ?
O10 Dy2 O7 77.00(9) . . ?
O10 Dy2 O8 143.50(10) . . ?
O10 Dy2 O9 74.78(9) . . ?
O10 Dy2 O11 71.06(9) . . ?
O10 Dy2 N3 87.33(9) . . ?
O10 Dy2 N4 134.59(9) . . ?
O11 Dy2 N3 92.30(10) . . ?
O11 Dy2 N4 76.87(10) . . ?
N4 Dy2 N3 62.42(10) . . ?
Dy1 O1 Dy1 107.48(9) 3_567 . ?
C2 O1 Dy1 124.3(2) . 3_567 ?
C2 O1 Dy1 120.5(2) . . ?
C11 O2 Dy1 122.7(2) . . ?
N4 O3 H3 109.5 . . ?
C20 O4 Dy1 137.4(2) . . ?
C22 O5 Dy1 135.4(2) . . ?
C35 O6 Dy2 135.7(2) . . ?
C37 O7 Dy2 137.0(2) . . ?
C50 O8 Dy2 131.7(3) . . ?
C52 O9 Dy2 129.0(2) . . ?
C65 O10 Dy2 129.1(2) . . ?
C67 O11 Dy2 129.4(2) . . ?
C1 N1 Dy1 117.6(2) . . ?
C9 N1 Dy1 122.3(2) . . ?
C9 N1 C1 119.9(3) . . ?
N3 N2 Dy1 119.9(2) . . ?
C10 N2 Dy1 121.5(2) . . ?
C10 N2 N3 118.3(3) . . ?
N2 N3 Dy2 129.2(2) . . ?
C11 N3 Dy2 120.5(2) . . ?
C11 N3 N2 108.1(3) . . ?
O3 N4 Dy2 119.9(2) . . ?
C12 N4 Dy2 124.7(2) . . ?
C12 N4 O3 115.3(3) . . ?
N1 C1 C2 116.5(3) . . ?
N1 C1 C6 122.4(3) . . ?
C6 C1 C2 121.1(3) . . ?
O1 C2 C1 118.0(3) . . ?
O1 C2 C3 124.6(3) . . ?
C3 C2 C1 117.4(3) . . ?
C2 C3 H3A 119.4 . . ?
C2 C3 C4 121.2(4) . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.1(4) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(4) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C7 125.0(4) . . ?
C7 C6 C1 116.1(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
N1 C9 C8 121.5(3) . . ?
N1 C9 C10 116.0(3) . . ?
C8 C9 C10 122.4(3) . . ?
N2 C10 C9 116.5(3) . . ?
N2 C10 H10 121.7 . . ?
C9 C10 H10 121.7 . . ?
O2 C11 N3 126.3(3) . . ?
O2 C11 C12 117.6(3) . . ?
N3 C11 C12 116.1(3) . . ?
N4 C12 C11 114.7(3) . . ?
N4 C12 C13 125.2(3) . . ?
C13 C12 C11 120.1(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14 119.4 . . ?
C19 C14 H14 119.4 . . ?
C19 C14 C15 121.3(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 118.1(3) . . ?
C14 C19 C20 118.5(3) . . ?
C18 C19 C20 123.5(3) . . ?
O4 C20 C19 116.2(3) . . ?
O4 C20 C21 122.9(3) . . ?
C21 C20 C19 120.9(3) . . ?
C20 C21 H21 118.3 . . ?
C22 C21 C20 123.4(3) . . ?
C22 C21 H21 118.3 . . ?
O5 C22 C21 124.7(3) . . ?
O5 C22 C23 115.1(3) . . ?
C21 C22 C23 120.1(3) . . ?
C24 C23 C22 119.2(3) . . ?
C28 C23 C22 121.8(4) . . ?
C28 C23 C24 119.0(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(5) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C34 120.5(4) . . ?
C34 C29 H29 119.8 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(4) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C35 117.9(4) . . ?
C33 C34 C29 118.5(4) . . ?
C33 C34 C35 123.6(4) . . ?
O6 C35 C34 115.2(3) . . ?
O6 C35 C36 124.5(4) . . ?
C36 C35 C34 120.2(4) . . ?
C35 C36 H36 117.9 . . ?
C35 C36 C37 124.3(4) . . ?
C37 C36 H36 117.9 . . ?
O7 C37 C36 123.3(3) . . ?
O7 C37 C38 116.3(3) . . ?
C36 C37 C38 120.4(3) . . ?
C39 C38 C37 118.1(3) . . ?
C39 C38 C43 118.4(3) . . ?
C43 C38 C37 123.4(3) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(4) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(4) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.7 . . ?
C42 C43 C38 120.5(4) . . ?
C42 C43 H43 119.7 . . ?
C45 C44 H44 119.6 . . ?
C49 C44 H44 119.6 . . ?
C49 C44 C45 120.9(6) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(7) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.7(6) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.7(7) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.9(7) . . ?
C49 C48 H48 120.6 . . ?
C44 C49 C48 118.6(5) . . ?
C44 C49 C50 118.8(5) . . ?
C48 C49 C50 122.6(5) . . ?
O8 C50 C49 115.6(4) . . ?
O8 C50 C51 124.3(4) . . ?
C51 C50 C49 120.1(4) . . ?
C50 C51 H51 118.5 . . ?
C52 C51 C50 123.0(4) . . ?
C52 C51 H51 118.5 . . ?
O9 C52 C51 123.9(4) . . ?
O9 C52 C53 114.9(3) . . ?
C51 C52 C53 121.2(4) . . ?
C54 C53 C52 122.2(4) . . ?
C54 C53 C58 118.8(4) . . ?
C58 C53 C52 118.8(4) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 119.9(5) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.8(5) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.5(5) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 119.9(5) . . ?
C58 C57 H57 120.0 . . ?
C53 C58 H58 119.5 . . ?
C57 C58 C53 121.1(4) . . ?
C57 C58 H58 119.5 . . ?
C60 C59 H59 119.8 . . ?
C60 C59 C64 120.5(4) . . ?
C64 C59 H59 119.8 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.1(5) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.4(4) . . ?
C62 C61 H61 120.3 . . ?
C61 C62 H62 119.5 . . ?
C61 C62 C63 120.9(4) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.3(4) . . ?
C64 C63 H63 119.8 . . ?
C59 C64 C65 118.2(3) . . ?
C63 C64 C59 118.7(4) . . ?
C63 C64 C65 123.0(4) . . ?
O10 C65 C64 115.3(3) . . ?
O10 C65 C66 123.5(4) . . ?
C66 C65 C64 121.1(3) . . ?
C65 C66 H66 118.4 . . ?
C65 C66 C67 123.2(4) . . ?
C67 C66 H66 118.4 . . ?
O11 C67 C66 123.9(3) . . ?
O11 C67 C68 113.1(5) . . ?
O11 C67 C68' 119.1(5) . . ?
C66 C67 C68 122.9(5) . . ?
C66 C67 C68' 116.9(5) . . ?
C69 C68 C67 121.7(6) . . ?
C69 C68 C73 120.0 . . ?
C73 C68 C67 118.3(6) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C68 C73 H73 120.0 . . ?
C72 C73 C68 120.0 . . ?
C72 C73 H73 120.0 . . ?
C69' C68' C67 123.9(6) . . ?
C69' C68' C73' 120.0 . . ?
C73' C68' C67 116.1(6) . . ?
C68' C69' H69' 120.0 . . ?
C70' C69' C68' 120.0 . . ?
C70' C69' H69' 120.0 . . ?
C69' C70' H70' 120.0 . . ?
C71' C70' C69' 120.0 . . ?
C71' C70' H70' 120.0 . . ?
C70' C71' H71' 120.0 . . ?
C70' C71' C72' 120.0 . . ?
C72' C71' H71' 120.0 . . ?
C71' C72' H72' 120.0 . . ?
C71' C72' C73' 120.0 . . ?
C73' C72' H72' 120.0 . . ?
C68' C73' H73' 120.0 . . ?
C72' C73' C68' 120.0 . . ?
C72' C73' H73' 120.0 . . ?
C74 O12 Dy1 138.5(2) . . ?
C74 N5 C75 120.8(4) . . ?
C74 N5 C76 121.0(4) . . ?
C76 N5 C75 118.1(4) . . ?
O12 C74 N5 123.7(4) . . ?
O12 C74 H74 118.1 . . ?
N5 C74 H74 118.1 . . ?
N5 C75 H75A 109.5 . . ?
N5 C75 H75B 109.5 . . ?
N5 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N5 C76 H76A 109.5 . . ?
N5 C76 H76B 109.5 . . ?
N5 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O6 0.84 1.94 2.648(4) 141.5 .
C3 H3A O2 0.95 2.46 3.172(4) 131.6 3_567
C10 H10 O10 0.95 2.25 3.152(4) 157.9 .
C74 H74 O1 0.95 2.59 3.101(4) 114.1 3_567

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 C2 C1 136.0(3) 3_567 . . . ?
Dy1 O1 C2 C1 -9.4(4) . . . . ?
Dy1 O1 C2 C3 171.4(3) . . . . ?
Dy1 O1 C2 C3 -43.2(4) 3_567 . . . ?
Dy1 O2 C11 N3 5.2(4) . . . . ?
Dy1 O2 C11 C12 -176.3(2) . . . . ?
Dy1 O4 C20 C19 -176.3(2) . . . . ?
Dy1 O4 C20 C21 3.5(6) . . . . ?
Dy1 O5 C22 C21 -22.2(6) . . . . ?
Dy1 O5 C22 C23 159.0(3) . . . . ?
Dy1 N1 C1 C2 5.0(4) . . . . ?
Dy1 N1 C1 C6 -173.8(3) . . . . ?
Dy1 N1 C9 C8 177.2(3) . . . . ?
Dy1 N1 C9 C10 0.8(4) . . . . ?
Dy1 N2 N3 Dy2 160.62(13) . . . . ?
Dy1 N2 N3 C11 -2.3(3) . . . . ?
Dy1 N2 C10 C9 -8.6(4) . . . . ?
Dy1 O12 C74 N5 177.5(3) . . . . ?
Dy2 O6 C35 C34 -178.1(3) . . . . ?
Dy2 O6 C35 C36 4.9(6) . . . . ?
Dy2 O7 C37 C36 -17.9(6) . . . . ?
Dy2 O7 C37 C38 161.9(2) . . . . ?
Dy2 O8 C50 C49 157.8(3) . . . . ?
Dy2 O8 C50 C51 -20.4(6) . . . . ?
Dy2 O9 C52 C51 38.2(5) . . . . ?
Dy2 O9 C52 C53 -142.2(3) . . . . ?
Dy2 O10 C65 C64 144.1(3) . . . . ?
Dy2 O10 C65 C66 -35.8(5) . . . . ?
Dy2 O11 C67 C66 25.9(6) . . . . ?
Dy2 O11 C67 C68 -158.2(4) . . . . ?
Dy2 O11 C67 C68' -151.3(5) . . . . ?
Dy2 N3 C11 O2 -166.3(3) . . . . ?
Dy2 N3 C11 C12 15.2(4) . . . . ?
Dy2 N4 C12 C11 0.6(4) . . . . ?
Dy2 N4 C12 C13 -179.4(3) . . . . ?
O1 C2 C3 C4 179.0(3) . . . . ?
O2 C11 C12 N4 171.1(3) . . . . ?
O2 C11 C12 C13 -8.9(5) . . . . ?
O3 N4 C12 C11 -179.7(3) . . . . ?
O3 N4 C12 C13 0.3(5) . . . . ?
O4 C20 C21 C22 6.4(6) . . . . ?
O5 C22 C23 C24 29.0(6) . . . . ?
O5 C22 C23 C28 -149.7(5) . . . . ?
O6 C35 C36 C37 7.4(6) . . . . ?
O7 C37 C38 C39 -13.6(5) . . . . ?
O7 C37 C38 C43 168.6(3) . . . . ?
O8 C50 C51 C52 -6.3(7) . . . . ?
O9 C52 C53 C54 152.6(4) . . . . ?
O9 C52 C53 C58 -22.6(5) . . . . ?
O10 C65 C66 C67 -3.5(6) . . . . ?
O11 C67 C68 C69 176.6(5) . . . . ?
O11 C67 C68 C73 -2.2(7) . . . . ?
O11 C67 C68' C69' 153.3(5) . . . . ?
O11 C67 C68' C73' -28.2(7) . . . . ?
N1 C1 C2 O1 2.6(5) . . . . ?
N1 C1 C2 C3 -178.2(3) . . . . ?
N1 C1 C6 C5 178.2(3) . . . . ?
N1 C1 C6 C7 -3.1(5) . . . . ?
N1 C9 C10 N2 5.1(5) . . . . ?
N2 N3 C11 O2 -1.7(4) . . . . ?
N2 N3 C11 C12 179.8(3) . . . . ?
N3 N2 C10 C9 177.4(3) . . . . ?
N3 C11 C12 N4 -10.2(4) . . . . ?
N3 C11 C12 C13 169.7(3) . . . . ?
C1 N1 C9 C8 2.2(5) . . . . ?
C1 N1 C9 C10 -174.1(3) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C1 C6 C7 C8 1.4(6) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
C2 C1 C6 C7 178.1(3) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C4 C5 C6 C1 0.0(6) . . . . ?
C4 C5 C6 C7 -178.6(4) . . . . ?
C5 C6 C7 C8 180.0(4) . . . . ?
C6 C1 C2 O1 -178.6(3) . . . . ?
C6 C1 C2 C3 0.7(5) . . . . ?
C6 C7 C8 C9 2.0(6) . . . . ?
C7 C8 C9 N1 -3.9(6) . . . . ?
C7 C8 C9 C10 172.2(4) . . . . ?
C8 C9 C10 N2 -171.3(3) . . . . ?
C9 N1 C1 C2 -179.8(3) . . . . ?
C9 N1 C1 C6 1.4(5) . . . . ?
C10 N2 N3 Dy2 -25.2(4) . . . . ?
C10 N2 N3 C11 171.9(3) . . . . ?
C14 C15 C16 C17 0.0(8) . . . . ?
C14 C19 C20 O4 2.1(5) . . . . ?
C14 C19 C20 C21 -177.8(4) . . . . ?
C15 C14 C19 C18 0.1(7) . . . . ?
C15 C14 C19 C20 179.3(4) . . . . ?
C15 C16 C17 C18 0.4(8) . . . . ?
C16 C17 C18 C19 -0.6(7) . . . . ?
C17 C18 C19 C14 0.3(6) . . . . ?
C17 C18 C19 C20 -178.9(4) . . . . ?
C18 C19 C20 O4 -178.7(4) . . . . ?
C18 C19 C20 C21 1.4(6) . . . . ?
C19 C14 C15 C16 -0.3(8) . . . . ?
C19 C20 C21 C22 -173.8(4) . . . . ?
C20 C21 C22 O5 2.5(6) . . . . ?
C20 C21 C22 C23 -178.7(4) . . . . ?
C21 C22 C23 C24 -149.9(4) . . . . ?
C21 C22 C23 C28 31.4(6) . . . . ?
C22 C23 C24 C25 -179.1(5) . . . . ?
C22 C23 C28 C27 176.5(6) . . . . ?
C23 C24 C25 C26 1.6(9) . . . . ?
C24 C23 C28 C27 -2.3(9) . . . . ?
C24 C25 C26 C27 -0.3(11) . . . . ?
C25 C26 C27 C28 -2.3(12) . . . . ?
C26 C27 C28 C23 3.6(11) . . . . ?
C28 C23 C24 C25 -0.3(8) . . . . ?
C29 C30 C31 C32 -0.2(7) . . . . ?
C29 C34 C35 O6 -22.2(5) . . . . ?
C29 C34 C35 C36 154.9(4) . . . . ?
C30 C29 C34 C33 -2.1(6) . . . . ?
C30 C29 C34 C35 178.8(4) . . . . ?
C30 C31 C32 C33 -1.1(8) . . . . ?
C31 C32 C33 C34 0.8(8) . . . . ?
C32 C33 C34 C29 0.8(7) . . . . ?
C32 C33 C34 C35 179.8(4) . . . . ?
C33 C34 C35 O6 158.8(4) . . . . ?
C33 C34 C35 C36 -24.1(6) . . . . ?
C34 C29 C30 C31 1.9(7) . . . . ?
C34 C35 C36 C37 -169.4(4) . . . . ?
C35 C36 C37 O7 -1.5(6) . . . . ?
C35 C36 C37 C38 178.7(4) . . . . ?
C36 C37 C38 C39 166.2(3) . . . . ?
C36 C37 C38 C43 -11.7(5) . . . . ?
C37 C38 C39 C40 -176.9(3) . . . . ?
C37 C38 C43 C42 177.2(4) . . . . ?
C38 C39 C40 C41 -0.3(6) . . . . ?
C39 C38 C43 C42 -0.7(6) . . . . ?
C39 C40 C41 C42 -0.8(6) . . . . ?
C40 C41 C42 C43 1.2(6) . . . . ?
C41 C42 C43 C38 -0.4(6) . . . . ?
C43 C38 C39 C40 1.1(5) . . . . ?
C44 C45 C46 C47 -0.3(9) . . . . ?
C44 C49 C50 O8 -25.0(6) . . . . ?
C44 C49 C50 C51 153.2(4) . . . . ?
C45 C44 C49 C48 0.3(7) . . . . ?
C45 C44 C49 C50 -179.4(4) . . . . ?
C45 C46 C47 C48 0.0(11) . . . . ?
C46 C47 C48 C49 0.4(11) . . . . ?
C47 C48 C49 C44 -0.6(8) . . . . ?
C47 C48 C49 C50 179.1(5) . . . . ?
C48 C49 C50 O8 155.3(5) . . . . ?
C48 C49 C50 C51 -26.5(7) . . . . ?
C49 C44 C45 C46 0.1(8) . . . . ?
C49 C50 C51 C52 175.6(4) . . . . ?
C50 C51 C52 O9 -2.8(6) . . . . ?
C50 C51 C52 C53 177.6(4) . . . . ?
C51 C52 C53 C54 -27.7(6) . . . . ?
C51 C52 C53 C58 157.0(4) . . . . ?
C52 C53 C54 C55 -174.6(4) . . . . ?
C52 C53 C58 C57 174.9(4) . . . . ?
C53 C54 C55 C56 -0.4(8) . . . . ?
C54 C53 C58 C57 -0.5(6) . . . . ?
C54 C55 C56 C57 0.0(8) . . . . ?
C55 C56 C57 C58 0.2(8) . . . . ?
C56 C57 C58 C53 0.1(7) . . . . ?
C58 C53 C54 C55 0.6(7) . . . . ?
C59 C60 C61 C62 -1.0(8) . . . . ?
C59 C64 C65 O10 -16.5(5) . . . . ?
C59 C64 C65 C66 163.4(4) . . . . ?
C60 C59 C64 C63 -0.2(6) . . . . ?
C60 C59 C64 C65 -177.6(4) . . . . ?
C60 C61 C62 C63 0.5(8) . . . . ?
C61 C62 C63 C64 0.1(7) . . . . ?
C62 C63 C64 C59 -0.3(6) . . . . ?
C62 C63 C64 C65 177.0(4) . . . . ?
C63 C64 C65 O10 166.2(4) . . . . ?
C63 C64 C65 C66 -13.9(6) . . . . ?
C64 C59 C60 C61 0.8(8) . . . . ?
C64 C65 C66 C67 176.7(4) . . . . ?
C65 C66 C67 O11 8.0(7) . . . . ?
C65 C66 C67 C68 -167.6(5) . . . . ?
C65 C66 C67 C68' -174.8(5) . . . . ?
C66 C67 C68 C69 -7.4(8) . . . . ?
C66 C67 C68 C73 173.7(4) . . . . ?
C66 C67 C68' C69' -24.1(8) . . . . ?
C66 C67 C68' C73' 154.4(4) . . . . ?
C67 C68 C69 C70 -178.9(8) . . . . ?
C67 C68 C73 C72 178.9(8) . . . . ?
C67 C68' C69' C70' 178.4(8) . . . . ?
C67 C68' C73' C72' -178.5(7) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C68 C73 C72 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C68 0.0 . . . . ?
C73 C68 C69 C70 0.0 . . . . ?
C68' C69' C70' C71' 0.0 . . . . ?
C69' C68' C73' C72' 0.0 . . . . ?
C69' C70' C71' C72' 0.0 . . . . ?
C70' C71' C72' C73' 0.0 . . . . ?
C71' C72' C73' C68' 0.0 . . . . ?
C73' C68' C69' C70' 0.0 . . . . ?
C75 N5 C74 O12 0.7(6) . . . . ?
C76 N5 C74 O12 -176.6(4) . . . . ?

_shelx_SHELXL_version_number     2014/8
_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 1486222'
_audit_update_record             
;
2016-11-04 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2016-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C152 H122 Ho4 N10 O24, 2(C2 H3 N)'
_chemical_formula_sum            'C156 H128 Ho4 N12 O24'
_chemical_formula_weight         3214.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4324(15)
_cell_length_b                   27.420(3)
_cell_length_c                   18.9236(19)
_cell_angle_alpha                90
_cell_angle_beta                 99.698(2)
_cell_angle_gamma                90
_cell_volume                     7381.8(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24644
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.779
_shelx_estimated_absorpt_T_min   0.668
_exptl_absorpt_coefficient_mu    2.192
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3216
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78388
_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         3.121
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9805
	          2theta: -15.1179
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9805
	          2theta: -15.1179
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9805
	          2theta: -15.1179
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.010071
_diffrn_orient_matrix_UB_12      0.069325
_diffrn_orient_matrix_UB_13      0.005805
_diffrn_orient_matrix_UB_21      0.028970
_diffrn_orient_matrix_UB_22      -0.002364
_diffrn_orient_matrix_UB_23      -0.022026
_diffrn_orient_matrix_UB_31      -0.029900
_diffrn_orient_matrix_UB_32      0.016946
_diffrn_orient_matrix_UB_33      -0.041145
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12416
_reflns_number_total             13002
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.125
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         13002
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.230
_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)+(0.0131P)²+41.2063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0864
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O12-C74 = O12-C74'
 1.24 with sigma of 0.01
 N5-C74 = N5-C75 = N5-C76 = N5'-C74' = N5'-C75' = N5'-C76'
 1.48 with sigma of 0.01
 C74-C75 \\sim C74-C76 \\sim C75-C76 \\sim C74'-C75' \\sim C74'-C76' \\sim
C75'-C76'
 with sigma of 0.01
3. Restrained planarity
 C74, C75, C76, N5
 with sigma of 0.01
 C74', C75', C76', N5'
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C44') \\sim Ueq, Uanis(C45') \\sim Ueq, Uanis(C46') \\sim Ueq,
Uanis(C47') \\sim Ueq, Uanis(C48') \\sim Ueq, Uanis(C49') \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C75) \\sim Ueq, Uanis(C75') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C74) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C74) = Uanis(C74')
Uanis(N5) = Uanis(N5')
Uanis(C76) = Uanis(C76')
Uanis(C44) = Uanis(C44')
Uanis(C45) = Uanis(C45')
5. Others
 Sof(C44')=Sof(H44')=Sof(C45')=Sof(H45')=Sof(C46')=Sof(H46')=Sof(C47')=
 Sof(H47')=Sof(C48')=Sof(H48')=Sof(C49')=Sof(C75')=Sof(H75D)=Sof(H75E)=
 Sof(H75F)=Sof(N5')=Sof(C74')=Sof(H74')=Sof(C76')=Sof(H76D)=Sof(H76E)=Sof(H76F)=
 1-FVAR(1)
 Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=
 Sof(C48)=Sof(H48)=Sof(C49)=Sof(N5)=Sof(C74)=Sof(H74)=Sof(C76)=Sof(H76A)=
 Sof(H76B)=Sof(H76C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C44'(H44'), C45'(H45'), C46'(H46'), C47'(H47'),
 C48'(H48'), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C69(H69), C70(H70),
  C71(H71), C72(H72), C73(H73), C74(H74), C74'(H74')
6.b Fitted hexagon refined as free rotating group:
 C44(C45,C46,C47,C48,C49), C44'(C45',C46',C47',C48',C49')
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C80(H80A,H80B,H80C), C76(H76A,H76B,H76C), C75(H75A,H75B,
 H75C), C75'(H75D,H75E,H75F), C76'(H76D,H76E,H76F)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.94685(2) 0.05110(2) 0.54898(2) 0.01829(6) Uani 1 1 d . . . . .
Ho2 Ho 0.75181(2) 0.15013(2) 0.76259(2) 0.02057(6) Uani 1 1 d . . . . .
O1 O 1.0876(2) 0.02021(11) 0.52086(17) 0.0200(7) Uani 1 1 d . . . . .
O2 O 0.7934(2) 0.07539(12) 0.54909(18) 0.0256(7) Uani 1 1 d . . . . .
O3 O 0.5427(2) 0.12987(14) 0.6471(2) 0.0313(8) Uani 1 1 d . . . . .
H3 H 0.5312 0.1428 0.6850 0.047 Uiso 1 1 calc GR . . . .
O4 O 0.9926(2) 0.13085(11) 0.54204(18) 0.0259(7) Uani 1 1 d . . . . .
O5 O 0.9035(2) 0.07607(12) 0.43169(18) 0.0257(7) Uani 1 1 d . . . . .
O6 O 0.8907(2) 0.19497(12) 0.7741(2) 0.0292(8) Uani 1 1 d . . . . .
O7 O 0.7211(2) 0.21682(12) 0.6909(2) 0.0314(8) Uani 1 1 d . . . . .
O8 O 0.8614(2) 0.10501(12) 0.83783(18) 0.0281(8) Uani 1 1 d . . . . .
O9 O 0.6793(2) 0.07883(12) 0.7899(2) 0.0304(8) Uani 1 1 d . . . . .
O10 O 0.7532(2) 0.19845(13) 0.86296(19) 0.0291(8) Uani 1 1 d . . . . .
O11 O 0.5931(2) 0.17178(12) 0.77068(19) 0.0272(8) Uani 1 1 d . . . . .
O12 O 0.9210(3) -0.00874(13) 0.6314(2) 0.0418(10) Uani 1 1 d D . . . .
N1 N 1.0816(3) 0.06586(14) 0.6440(2) 0.0202(8) Uani 1 1 d . . . . .
N2 N 0.9125(3) 0.09341(15) 0.6602(2) 0.0223(8) Uani 1 1 d . . . . .
N3 N 0.8205(3) 0.10662(14) 0.6649(2) 0.0232(8) Uani 1 1 d . . . . .
N4 N 0.6391(3) 0.12282(14) 0.6527(2) 0.0234(9) Uani 1 1 d . . . . .
C1 C 1.1684(3) 0.05563(16) 0.6285(3) 0.0205(9) Uani 1 1 d . . . . .
C2 C 1.1703(3) 0.03107(16) 0.5620(3) 0.0206(9) Uani 1 1 d . . . . .
C3 C 1.2572(3) 0.02100(17) 0.5441(3) 0.0260(10) Uani 1 1 d . . . . .
H3A H 1.2609 0.0048 0.5002 0.031 Uiso 1 1 calc R . . . .
C4 C 1.3408(3) 0.03453(19) 0.5904(3) 0.0303(11) Uani 1 1 d . . . . .
H4 H 1.3996 0.0268 0.5769 0.036 Uiso 1 1 calc R . . . .
C5 C 1.3398(3) 0.05823(18) 0.6537(3) 0.0275(11) Uani 1 1 d . . . . .
H5 H 1.3970 0.0670 0.6835 0.033 Uiso 1 1 calc R . . . .
C6 C 1.2524(3) 0.06965(17) 0.6743(3) 0.0242(10) Uani 1 1 d . . . . .
C7 C 1.2421(4) 0.0953(2) 0.7372(3) 0.0302(11) Uani 1 1 d . . . . .
H7 H 1.2963 0.1053 0.7697 0.036 Uiso 1 1 calc R . . . .
C8 C 1.1547(4) 0.10599(19) 0.7514(3) 0.0295(11) Uani 1 1 d . . . . .
H8 H 1.1478 0.1233 0.7937 0.035 Uiso 1 1 calc R . . . .
C9 C 1.0746(3) 0.09115(18) 0.7028(3) 0.0242(10) Uani 1 1 d . . . . .
C10 C 0.9785(3) 0.10463(18) 0.7116(3) 0.0262(11) Uani 1 1 d . . . . .
H10 H 0.9662 0.1208 0.7534 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7662(3) 0.09427(16) 0.6027(3) 0.0227(10) Uani 1 1 d . . . . .
C12 C 0.6628(3) 0.10383(17) 0.5968(3) 0.0237(10) Uani 1 1 d . . . . .
C13 C 0.5978(4) 0.0908(2) 0.5297(3) 0.0349(12) Uani 1 1 d . . . . .
H13A H 0.5645 0.0606 0.5372 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.6339 0.0861 0.4908 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.5521 0.1172 0.5170 0.052 Uiso 1 1 calc GR . . . .
C14 C 1.0524(4) 0.2231(2) 0.5894(4) 0.0457(16) Uani 1 1 d . . . . .
H14 H 1.0929 0.1963 0.6043 0.055 Uiso 1 1 calc R . . . .
C15 C 1.0743(5) 0.2688(2) 0.6179(4) 0.064(2) Uani 1 1 d . . . . .
H15 H 1.1308 0.2735 0.6510 0.077 Uiso 1 1 calc R . . . .
C16 C 1.0155(6) 0.3074(2) 0.5988(4) 0.060(2) Uani 1 1 d . . . . .
H16 H 1.0319 0.3389 0.6177 0.072 Uiso 1 1 calc R . . . .
C17 C 0.9323(5) 0.3005(2) 0.5522(3) 0.0459(16) Uani 1 1 d . . . . .
H17 H 0.8897 0.3268 0.5410 0.055 Uiso 1 1 calc R . . . .
C18 C 0.9107(4) 0.25482(19) 0.5216(3) 0.0349(12) Uani 1 1 d . . . . .
H18 H 0.8541 0.2502 0.4886 0.042 Uiso 1 1 calc R . . . .
C19 C 0.9724(4) 0.21574(18) 0.5394(3) 0.0278(11) Uani 1 1 d . . . . .
C20 C 0.9538(3) 0.16646(17) 0.5054(3) 0.0243(10) Uani 1 1 d . . . . .
C21 C 0.9010(4) 0.16205(17) 0.4369(3) 0.0268(11) Uani 1 1 d . . . . .
H21 H 0.8758 0.1908 0.4129 0.032 Uiso 1 1 calc R . . . .
C22 C 0.8834(3) 0.11693(18) 0.4016(3) 0.0243(10) Uani 1 1 d . . . . .
C23 C 0.8395(4) 0.1146(2) 0.3243(3) 0.0306(11) Uani 1 1 d . . . . .
C24 C 0.8350(4) 0.1548(2) 0.2779(3) 0.0402(13) Uani 1 1 d . . . . .
H24 H 0.8582 0.1857 0.2956 0.048 Uiso 1 1 calc R . . . .
C25 C 0.7969(5) 0.1495(3) 0.2065(3) 0.0535(17) Uani 1 1 d . . . . .
H25 H 0.7945 0.1768 0.1754 0.064 Uiso 1 1 calc R . . . .
C26 C 0.7628(6) 0.1059(3) 0.1798(4) 0.067(2) Uani 1 1 d . . . . .
H26 H 0.7376 0.1027 0.1303 0.081 Uiso 1 1 calc R . . . .
C27 C 0.7650(6) 0.0663(3) 0.2246(4) 0.073(2) Uani 1 1 d . . . . .
H27 H 0.7402 0.0359 0.2062 0.087 Uiso 1 1 calc R . . . .
C28 C 0.8034(5) 0.0708(2) 0.2970(3) 0.0488(16) Uani 1 1 d . . . . .
H28 H 0.8047 0.0433 0.3278 0.059 Uiso 1 1 calc R . . . .
C29 C 1.0337(4) 0.2323(2) 0.8761(3) 0.0343(12) Uani 1 1 d . . . . .
H29 H 1.0092 0.2010 0.8840 0.041 Uiso 1 1 calc R . . . .
C30 C 1.1094(4) 0.2506(2) 0.9242(3) 0.0432(14) Uani 1 1 d . . . . .
H30 H 1.1352 0.2322 0.9654 0.052 Uiso 1 1 calc R . . . .
C31 C 1.1467(4) 0.2953(3) 0.9120(4) 0.0508(17) Uani 1 1 d . . . . .
H31 H 1.1980 0.3080 0.9450 0.061 Uiso 1 1 calc R . . . .
C32 C 1.1099(4) 0.3216(3) 0.8523(4) 0.0560(18) Uani 1 1 d . . . . .
H32 H 1.1371 0.3520 0.8433 0.067 Uiso 1 1 calc R . . . .
C33 C 1.0331(4) 0.3041(2) 0.8047(4) 0.0430(14) Uani 1 1 d . . . . .
H33 H 1.0076 0.3229 0.7638 0.052 Uiso 1 1 calc R . . . .
C34 C 0.9935(4) 0.25940(19) 0.8166(3) 0.0315(12) Uani 1 1 d . . . . .
C35 C 0.9046(3) 0.24028(18) 0.7711(3) 0.0279(11) Uani 1 1 d . . . . .
C36 C 0.8414(4) 0.27336(19) 0.7325(3) 0.0334(12) Uani 1 1 d . . . . .
H36 H 0.8586 0.3068 0.7334 0.040 Uiso 1 1 calc R . . . .
C37 C 0.7541(4) 0.25984(18) 0.6924(3) 0.0290(11) Uani 1 1 d . . . . .
C38 C 0.6900(4) 0.29673(18) 0.6507(3) 0.0289(11) Uani 1 1 d . . . . .
C39 C 0.5955(4) 0.2856(2) 0.6314(3) 0.0374(13) Uani 1 1 d . . . . .
H39 H 0.5730 0.2550 0.6448 0.045 Uiso 1 1 calc R . . . .
C40 C 0.5334(4) 0.3180(2) 0.5933(3) 0.0420(14) Uani 1 1 d . . . . .
H40 H 0.4687 0.3098 0.5814 0.050 Uiso 1 1 calc R . . . .
C41 C 0.5650(5) 0.3625(2) 0.5723(3) 0.0460(15) Uani 1 1 d . . . . .
H41 H 0.5227 0.3847 0.5452 0.055 Uiso 1 1 calc R . . . .
C42 C 0.6590(5) 0.3741(2) 0.5914(4) 0.0496(16) Uani 1 1 d . . . . .
H42 H 0.6812 0.4047 0.5776 0.059 Uiso 1 1 calc R . . . .
C43 C 0.7215(4) 0.3417(2) 0.6304(3) 0.0395(13) Uani 1 1 d . . . . .
H43 H 0.7859 0.3502 0.6432 0.047 Uiso 1 1 calc R . . . .
C44 C 1.0424(6) 0.08139(18) 0.8987(5) 0.0349(18) Uani 0.693(6) 1 d . U P A 1
H44 H 1.0271 0.1138 0.8834 0.042 Uiso 0.693(6) 1 calc R . P A 1
C45 C 1.1354(5) 0.0686(2) 0.9234(5) 0.0400(18) Uani 0.693(6) 1 d G U P A 1
H45 H 1.1837 0.0923 0.9251 0.048 Uiso 0.693(6) 1 calc R . P A 1
C46 C 1.1577(4) 0.0211(3) 0.9458(4) 0.045(2) Uani 0.693(6) 1 d G U P A 1
H46 H 1.2212 0.0124 0.9627 0.054 Uiso 0.693(6) 1 calc R . P A 1
C47 C 1.0870(4) -0.0136(2) 0.9435(5) 0.066(3) Uani 0.693(6) 1 d G U P A 1
H47 H 1.1022 -0.0460 0.9588 0.079 Uiso 0.693(6) 1 calc R . P A 1
C48 C 0.9940(4) -0.0008(2) 0.9187(4) 0.054(3) Uani 0.693(6) 1 d G U P A 1
H48 H 0.9457 -0.0245 0.9171 0.065 Uiso 0.693(6) 1 calc R . P A 1
C49 C 0.9717(4) 0.0467(2) 0.8963(4) 0.031(2) Uani 0.693(6) 1 d G U P A 1
C50 C 0.8716(4) 0.0611(2) 0.8587(3) 0.0376(13) Uani 1 1 d . . . . .
C44' C 1.0344(16) 0.0739(5) 0.9050(12) 0.0349(18) Uani 0.307(6) 1 d . U P A 2
H44' H 1.0168 0.1067 0.9125 0.042 Uiso 0.307(6) 1 calc R . P A 2
C45' C 1.1266(14) 0.0589(6) 0.9276(12) 0.0400(18) Uani 0.307(6) 1 d G U P A 2
H45' H 1.1721 0.0814 0.9504 0.048 Uiso 0.307(6) 1 calc R . P A 2
C46' C 1.1523(9) 0.0110(7) 0.9167(10) 0.051(7) Uani 0.307(6) 1 d G U P A 2
H46' H 1.2154 0.0008 0.9321 0.061 Uiso 0.307(6) 1 calc R . P A 2
C47' C 1.0858(11) -0.0219(5) 0.8833(10) 0.064(7) Uani 0.307(6) 1 d G U P A 2
H47' H 1.1033 -0.0547 0.8759 0.077 Uiso 0.307(6) 1 calc R . P A 2
C48' C 0.9935(10) -0.0069(6) 0.8608(10) 0.062(6) Uani 0.307(6) 1 d G U P A 2
H48' H 0.9480 -0.0294 0.8380 0.075 Uiso 0.307(6) 1 calc R . P A 2
C49' C 0.9678(11) 0.0410(6) 0.8717(10) 0.037(6) Uani 0.307(6) 1 d G U P A 2
C51 C 0.7976(4) 0.0278(2) 0.8524(4) 0.0501(17) Uani 1 1 d . . . . .
H51 H 0.8100 -0.0037 0.8725 0.060 Uiso 1 1 calc R . . . .
C52 C 0.7062(4) 0.0384(2) 0.8183(3) 0.0364(13) Uani 1 1 d . . . . .
C53 C 0.6327(4) -0.0009(2) 0.8128(3) 0.0379(13) Uani 1 1 d . . . . .
C54 C 0.6319(4) -0.0358(2) 0.8666(4) 0.0448(15) Uani 1 1 d . . . . .
H54 H 0.6799 -0.0359 0.9076 0.054 Uiso 1 1 calc R . . . .
C55 C 0.5605(5) -0.0701(2) 0.8597(4) 0.0489(16) Uani 1 1 d . . . . .
H55 H 0.5584 -0.0929 0.8972 0.059 Uiso 1 1 calc R . . . .
C56 C 0.4921(5) -0.0715(2) 0.7987(4) 0.0515(17) Uani 1 1 d . . . . .
H56 H 0.4450 -0.0961 0.7938 0.062 Uiso 1 1 calc R . . . .
C57 C 0.4925(5) -0.0373(2) 0.7451(4) 0.0498(16) Uani 1 1 d . . . . .
H57 H 0.4451 -0.0379 0.7037 0.060 Uiso 1 1 calc R . . . .
C58 C 0.5624(4) -0.0019(2) 0.7521(3) 0.0408(14) Uani 1 1 d . . . . .
H58 H 0.5624 0.0218 0.7154 0.049 Uiso 1 1 calc R . . . .
C59 C 0.8451(4) 0.2627(2) 0.9611(3) 0.0329(12) Uani 1 1 d . . . . .
H59 H 0.8788 0.2368 0.9436 0.040 Uiso 1 1 calc R . . . .
C60 C 0.8930(4) 0.2965(2) 1.0077(3) 0.0380(13) Uani 1 1 d . . . . .
H60 H 0.9590 0.2935 1.0223 0.046 Uiso 1 1 calc R . . . .
C61 C 0.8458(4) 0.3347(2) 1.0330(3) 0.0389(13) Uani 1 1 d . . . . .
H61 H 0.8790 0.3586 1.0637 0.047 Uiso 1 1 calc R . . . .
C62 C 0.7494(4) 0.3377(2) 1.0132(4) 0.0478(16) Uani 1 1 d . . . . .
H62 H 0.7161 0.3635 1.0312 0.057 Uiso 1 1 calc R . . . .
C63 C 0.7005(4) 0.3036(2) 0.9673(3) 0.0435(15) Uani 1 1 d . . . . .
H63 H 0.6341 0.3059 0.9548 0.052 Uiso 1 1 calc R . . . .
C64 C 0.7480(4) 0.26590(18) 0.9394(3) 0.0274(11) Uani 1 1 d . . . . .
C65 C 0.7008(3) 0.22966(18) 0.8854(3) 0.0266(11) Uani 1 1 d . . . . .
C66 C 0.6022(3) 0.23127(18) 0.8623(3) 0.0285(11) Uani 1 1 d . . . . .
H66 H 0.5665 0.2536 0.8851 0.034 Uiso 1 1 calc R . . . .
C67 C 0.5552(3) 0.20219(17) 0.8085(3) 0.0253(10) Uani 1 1 d . . . . .
C68 C 0.4500(3) 0.20633(18) 0.7911(3) 0.0274(11) Uani 1 1 d . . . . .
C69 C 0.4033(4) 0.21028(19) 0.7207(3) 0.0327(12) Uani 1 1 d . . . . .
H69 H 0.4379 0.2093 0.6822 0.039 Uiso 1 1 calc R . . . .
C70 C 0.3064(4) 0.2156(2) 0.7065(4) 0.0397(14) Uani 1 1 d . . . . .
H70 H 0.2750 0.2189 0.6584 0.048 Uiso 1 1 calc R . . . .
C71 C 0.2550(4) 0.2163(2) 0.7625(4) 0.0438(16) Uani 1 1 d . . . . .
H71 H 0.1887 0.2205 0.7528 0.053 Uiso 1 1 calc R . . . .
C72 C 0.3006(4) 0.2108(2) 0.8318(4) 0.0431(15) Uani 1 1 d . . . . .
H72 H 0.2654 0.2102 0.8699 0.052 Uiso 1 1 calc R . . . .
C73 C 0.3970(4) 0.2061(2) 0.8466(3) 0.0353(13) Uani 1 1 d . . . . .
H73 H 0.4277 0.2027 0.8949 0.042 Uiso 1 1 calc R . . . .
N7 N 0.3588(5) 0.0974(3) 0.9607(5) 0.084(2) Uani 1 1 d . . . . .
C79 C 0.3938(5) 0.0746(3) 0.9228(4) 0.064(2) Uani 1 1 d . . . . .
C80 C 0.4384(8) 0.0488(4) 0.8739(6) 0.111(4) Uani 1 1 d . . . . .
H80A H 0.3924 0.0409 0.8311 0.167 Uiso 1 1 calc GR . . . .
H80B H 0.4652 0.0185 0.8962 0.167 Uiso 1 1 calc GR . . . .
H80C H 0.4886 0.0688 0.8601 0.167 Uiso 1 1 calc GR . . . .
N5 N 0.9263(4) -0.0803(2) 0.6943(3) 0.0391(17) Uani 0.693(6) 1 d D . P A 1
C74 C 0.9130(5) -0.0532(2) 0.6306(4) 0.0316(19) Uani 0.693(6) 1 d D U P A 1
H74 H 0.8976 -0.0696 0.5859 0.038 Uiso 0.693(6) 1 calc R . P A 1
C76 C 0.9125(8) -0.1331(3) 0.6925(5) 0.063(4) Uani 0.693(6) 1 d D . P A 1
H76A H 0.8558 -0.1411 0.7122 0.095 Uiso 0.693(6) 1 calc GR . P A 1
H76B H 0.9670 -0.1489 0.7212 0.095 Uiso 0.693(6) 1 calc GR . P A 1
H76C H 0.9054 -0.1446 0.6428 0.095 Uiso 0.693(6) 1 calc GR . P A 1
C75 C 0.9541(8) -0.0571(4) 0.7637(4) 0.073(3) Uani 0.693(6) 1 d D U P A 1
H75A H 0.9658 -0.0223 0.7569 0.109 Uiso 0.693(6) 1 calc GR . P A 1
H75B H 1.0116 -0.0725 0.7889 0.109 Uiso 0.693(6) 1 calc GR . P A 1
H75C H 0.9037 -0.0608 0.7921 0.109 Uiso 0.693(6) 1 calc GR . P A 1
C75' C 0.7718(10) -0.0701(8) 0.6729(13) 0.074(8) Uani 0.307(6) 1 d D U P A 2
H75D H 0.7585 -0.0403 0.6443 0.111 Uiso 0.307(6) 1 calc GR . P A 2
H75E H 0.7518 -0.0656 0.7195 0.111 Uiso 0.307(6) 1 calc GR . P A 2
H75F H 0.7376 -0.0975 0.6477 0.111 Uiso 0.307(6) 1 calc GR . P A 2
N5' N 0.8723(9) -0.0800(4) 0.6839(6) 0.0391(17) Uani 0.307(6) 1 d D . P A 2
C74' C 0.9362(10) -0.0487(4) 0.6568(10) 0.0316(19) Uani 0.307(6) 1 d D . P A 2
H74' H 0.9983 -0.0607 0.6589 0.038 Uiso 0.307(6) 1 calc R . P A 2
C76' C 0.9070(15) -0.1237(7) 0.7241(14) 0.063(4) Uani 0.307(6) 1 d D . P A 2
H76D H 0.8610 -0.1343 0.7535 0.095 Uiso 0.307(6) 1 calc GR . P A 2
H76E H 0.9668 -0.1164 0.7551 0.095 Uiso 0.307(6) 1 calc GR . P A 2
H76F H 0.9164 -0.1498 0.6905 0.095 Uiso 0.307(6) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 Ho1 3.8213(5) 3_756 ?
Ho1 O1 2.343(3) . ?
Ho1 O1 2.366(3) 3_756 ?
Ho1 O2 2.313(3) . ?
Ho1 O4 2.295(3) . ?
Ho1 O5 2.306(3) . ?
Ho1 O12 2.336(4) . ?
Ho1 N1 2.449(4) . ?
Ho1 N2 2.525(4) . ?
Ho2 O6 2.331(3) . ?
Ho2 O7 2.275(4) . ?
Ho2 O8 2.303(3) . ?
Ho2 O9 2.316(3) . ?
Ho2 O10 2.313(3) . ?
Ho2 O11 2.395(3) . ?
Ho2 N3 2.538(4) . ?
Ho2 N4 2.528(4) . ?
O1 Ho1 2.366(3) 3_756 ?
O1 C2 1.345(6) . ?
O2 C11 1.258(6) . ?
O3 H3 0.8400 . ?
O3 N4 1.390(5) . ?
O4 C20 1.272(6) . ?
O5 C22 1.268(6) . ?
O6 C35 1.261(6) . ?
O7 C37 1.271(6) . ?
O8 C50 1.269(6) . ?
O9 C52 1.265(6) . ?
O10 C65 1.262(6) . ?
O11 C67 1.280(6) . ?
O12 C74 1.224(7) . ?
O12 C74' 1.201(9) . ?
N1 C1 1.363(6) . ?
N1 C9 1.328(6) . ?
N2 N3 1.393(5) . ?
N2 C10 1.280(6) . ?
N3 C11 1.343(6) . ?
N4 C12 1.277(6) . ?
C1 C2 1.432(7) . ?
C1 C6 1.419(7) . ?
C2 C3 1.381(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.416(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.417(7) . ?
C6 C7 1.412(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.365(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.410(7) . ?
C9 C10 1.472(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.501(6) . ?
C12 C13 1.490(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.380(8) . ?
C14 C19 1.378(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(7) . ?
C19 C20 1.501(7) . ?
C20 C21 1.394(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.409(7) . ?
C22 C23 1.493(7) . ?
C23 C24 1.404(8) . ?
C23 C28 1.376(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.358(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.393(8) . ?
C29 C34 1.393(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(8) . ?
C34 C35 1.514(7) . ?
C35 C36 1.401(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.407(7) . ?
C37 C38 1.501(7) . ?
C38 C39 1.386(8) . ?
C38 C43 1.390(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 C50 1.550(7) . ?
C50 C49' 1.476(14) . ?
C50 C51 1.393(8) . ?
C44' H44' 0.9500 . ?
C44' C45' 1.3900 . ?
C44' C49' 1.3900 . ?
C45' H45' 0.9500 . ?
C45' C46' 1.3900 . ?
C46' H46' 0.9500 . ?
C46' C47' 1.3900 . ?
C47' H47' 0.9500 . ?
C47' C48' 1.3900 . ?
C48' H48' 0.9500 . ?
C48' C49' 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.398(8) . ?
C52 C53 1.502(8) . ?
C53 C54 1.400(8) . ?
C53 C58 1.399(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.390(8) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.382(8) . ?
C59 C64 1.396(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.380(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.381(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.386(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.392(7) . ?
C64 C65 1.504(7) . ?
C65 C66 1.417(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.378(7) . ?
C67 C68 1.503(7) . ?
C68 C69 1.392(8) . ?
C68 C73 1.400(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.387(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.391(9) . ?
C71 H71 0.9500 . ?
C71 C72 1.374(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.377(8) . ?
C73 H73 0.9500 . ?
N7 C79 1.132(10) . ?
C79 C80 1.405(12) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
N5 C74 1.402(7) . ?
N5 C76 1.461(7) . ?
N5 C75 1.454(7) . ?
C74 H74 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75' H75D 0.9800 . ?
C75' H75E 0.9800 . ?
C75' H75F 0.9800 . ?
C75' N5' 1.455(9) . ?
N5' C74' 1.418(9) . ?
N5' C76' 1.462(9) . ?
C74' H74' 0.9500 . ?
C76' H76D 0.9800 . ?
C76' H76E 0.9800 . ?
C76' H76F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho1 Ho1 35.55(7) 3_756 3_756 ?
O1 Ho1 Ho1 35.95(7) . 3_756 ?
O1 Ho1 O1 71.51(12) . 3_756 ?
O1 Ho1 N1 127.79(11) 3_756 . ?
O1 Ho1 N1 67.37(11) . . ?
O1 Ho1 N2 142.51(12) 3_756 . ?
O1 Ho1 N2 130.92(11) . . ?
O2 Ho1 Ho1 132.40(8) . 3_756 ?
O2 Ho1 O1 166.18(11) . . ?
O2 Ho1 O1 97.33(11) . 3_756 ?
O2 Ho1 O12 86.64(14) . . ?
O2 Ho1 N1 126.41(12) . . ?
O2 Ho1 N2 62.89(12) . . ?
O4 Ho1 Ho1 121.87(9) . 3_756 ?
O4 Ho1 O1 93.58(11) . . ?
O4 Ho1 O1 142.29(11) . 3_756 ?
O4 Ho1 O2 90.61(12) . . ?
O4 Ho1 O5 72.30(12) . . ?
O4 Ho1 O12 141.93(13) . . ?
O4 Ho1 N1 71.58(12) . . ?
O4 Ho1 N2 73.06(13) . . ?
O5 Ho1 Ho1 79.44(8) . 3_756 ?
O5 Ho1 O1 73.16(11) . 3_756 ?
O5 Ho1 O1 89.63(11) . . ?
O5 Ho1 O2 79.10(12) . . ?
O5 Ho1 O12 143.43(13) . . ?
O5 Ho1 N1 135.28(12) . . ?
O5 Ho1 N2 127.33(12) . . ?
O12 Ho1 Ho1 86.05(10) . 3_756 ?
O12 Ho1 O1 98.02(13) . . ?
O12 Ho1 O1 75.55(12) . 3_756 ?
O12 Ho1 N1 79.75(14) . . ?
O12 Ho1 N2 71.97(13) . . ?
N1 Ho1 Ho1 98.25(9) . 3_756 ?
N1 Ho1 N2 63.58(12) . . ?
N2 Ho1 Ho1 153.23(9) . 3_756 ?
O6 Ho2 O11 132.83(12) . . ?
O6 Ho2 N3 83.15(12) . . ?
O6 Ho2 N4 131.11(13) . . ?
O7 Ho2 O6 73.12(13) . . ?
O7 Ho2 O8 147.65(12) . . ?
O7 Ho2 O9 139.59(12) . . ?
O7 Ho2 O10 90.17(13) . . ?
O7 Ho2 O11 75.34(12) . . ?
O7 Ho2 N3 90.23(13) . . ?
O7 Ho2 N4 73.39(13) . . ?
O8 Ho2 O6 74.63(12) . . ?
O8 Ho2 O9 72.41(12) . . ?
O8 Ho2 O10 83.70(12) . . ?
O8 Ho2 O11 131.18(12) . . ?
O8 Ho2 N3 83.45(12) . . ?
O8 Ho2 N4 129.01(12) . . ?
O9 Ho2 O6 146.95(12) . . ?
O9 Ho2 O11 73.88(12) . . ?
O9 Ho2 N3 90.70(13) . . ?
O9 Ho2 N4 71.41(13) . . ?
O10 Ho2 O6 74.51(12) . . ?
O10 Ho2 O9 104.01(13) . . ?
O10 Ho2 O11 71.43(12) . . ?
O10 Ho2 N3 156.51(12) . . ?
O10 Ho2 N4 139.48(12) . . ?
O11 Ho2 N3 131.13(12) . . ?
O11 Ho2 N4 68.66(12) . . ?
N4 Ho2 N3 62.47(12) . . ?
Ho1 O1 Ho1 108.49(12) . 3_756 ?
C2 O1 Ho1 120.5(3) . . ?
C2 O1 Ho1 126.1(3) . 3_756 ?
C11 O2 Ho1 123.2(3) . . ?
N4 O3 H3 109.5 . . ?
C20 O4 Ho1 131.2(3) . . ?
C22 O5 Ho1 134.4(3) . . ?
C35 O6 Ho2 131.0(3) . . ?
C37 O7 Ho2 134.3(3) . . ?
C50 O8 Ho2 137.2(4) . . ?
C52 O9 Ho2 135.8(3) . . ?
C65 O10 Ho2 137.9(3) . . ?
C67 O11 Ho2 134.5(3) . . ?
C74 O12 Ho1 135.7(4) . . ?
C74' O12 Ho1 150.3(9) . . ?
C1 N1 Ho1 116.9(3) . . ?
C9 N1 Ho1 122.6(3) . . ?
C9 N1 C1 119.2(4) . . ?
N3 N2 Ho1 119.7(3) . . ?
C10 N2 Ho1 121.2(3) . . ?
C10 N2 N3 119.0(4) . . ?
N2 N3 Ho2 131.4(3) . . ?
C11 N3 Ho2 121.0(3) . . ?
C11 N3 N2 107.5(4) . . ?
O3 N4 Ho2 121.2(3) . . ?
C12 N4 Ho2 125.2(3) . . ?
C12 N4 O3 113.5(4) . . ?
N1 C1 C2 116.1(4) . . ?
N1 C1 C6 122.3(4) . . ?
C6 C1 C2 121.5(4) . . ?
O1 C2 C1 117.8(4) . . ?
O1 C2 C3 124.6(4) . . ?
C3 C2 C1 117.6(4) . . ?
C2 C3 H3A 119.7 . . ?
C2 C3 C4 120.6(5) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.3(5) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(5) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 118.7(4) . . ?
C7 C6 C1 116.7(4) . . ?
C7 C6 C5 124.6(5) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.5(5) . . ?
C9 C8 H8 120.2 . . ?
N1 C9 C8 121.9(4) . . ?
N1 C9 C10 115.6(4) . . ?
C8 C9 C10 122.5(4) . . ?
N2 C10 C9 116.6(4) . . ?
N2 C10 H10 121.7 . . ?
C9 C10 H10 121.7 . . ?
O2 C11 N3 126.5(4) . . ?
O2 C11 C12 116.9(4) . . ?
N3 C11 C12 116.5(4) . . ?
N4 C12 C11 114.4(4) . . ?
N4 C12 C13 125.8(4) . . ?
C13 C12 C11 119.8(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14 119.6 . . ?
C19 C14 H14 119.6 . . ?
C19 C14 C15 120.7(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(6) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(6) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 118.6(5) . . ?
C14 C19 C20 119.6(5) . . ?
C18 C19 C20 121.8(5) . . ?
O4 C20 C19 115.2(4) . . ?
O4 C20 C21 124.2(4) . . ?
C21 C20 C19 120.5(4) . . ?
C20 C21 H21 118.5 . . ?
C20 C21 C22 123.0(4) . . ?
C22 C21 H21 118.5 . . ?
O5 C22 C21 123.6(5) . . ?
O5 C22 C23 115.5(4) . . ?
C21 C22 C23 120.9(4) . . ?
C24 C23 C22 123.2(5) . . ?
C28 C23 C22 118.4(5) . . ?
C28 C23 C24 118.4(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(6) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(6) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(7) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 120.6(6) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 H29 119.6 . . ?
C34 C29 H29 119.6 . . ?
C34 C29 C30 120.7(6) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(6) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(6) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(6) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(6) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C35 118.2(5) . . ?
C33 C34 C29 118.5(5) . . ?
C33 C34 C35 123.2(5) . . ?
O6 C35 C34 116.2(5) . . ?
O6 C35 C36 124.6(5) . . ?
C36 C35 C34 119.2(5) . . ?
C35 C36 H36 118.1 . . ?
C35 C36 C37 123.8(5) . . ?
C37 C36 H36 118.1 . . ?
O7 C37 C36 123.7(5) . . ?
O7 C37 C38 114.8(5) . . ?
C36 C37 C38 121.5(4) . . ?
C39 C38 C37 118.8(5) . . ?
C39 C38 C43 118.4(5) . . ?
C43 C38 C37 122.8(5) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(5) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.1(6) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.1(6) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.8(6) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.2(5) . . ?
C42 C43 H43 119.9 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C49 120.0 . . ?
C49 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C44 C49 C50 117.6(5) . . ?
C48 C49 C44 120.0 . . ?
C48 C49 C50 121.9(5) . . ?
O8 C50 C49 115.7(5) . . ?
O8 C50 C49' 117.5(9) . . ?
O8 C50 C51 123.3(5) . . ?
C51 C50 C49 121.0(5) . . ?
C51 C50 C49' 117.2(9) . . ?
C45' C44' H44' 120.0 . . ?
C45' C44' C49' 120.0 . . ?
C49' C44' H44' 120.0 . . ?
C44' C45' H45' 120.0 . . ?
C44' C45' C46' 120.0 . . ?
C46' C45' H45' 120.0 . . ?
C45' C46' H46' 120.0 . . ?
C47' C46' C45' 120.0 . . ?
C47' C46' H46' 120.0 . . ?
C46' C47' H47' 120.0 . . ?
C46' C47' C48' 120.0 . . ?
C48' C47' H47' 120.0 . . ?
C47' C48' H48' 120.0 . . ?
C47' C48' C49' 120.0 . . ?
C49' C48' H48' 120.0 . . ?
C44' C49' C50 113.1(12) . . ?
C48' C49' C50 126.5(12) . . ?
C48' C49' C44' 120.0 . . ?
C50 C51 H51 118.2 . . ?
C50 C51 C52 123.6(5) . . ?
C52 C51 H51 118.2 . . ?
O9 C52 C51 125.2(5) . . ?
O9 C52 C53 115.8(5) . . ?
C51 C52 C53 119.0(5) . . ?
C54 C53 C52 122.1(6) . . ?
C58 C53 C52 118.5(5) . . ?
C58 C53 C54 119.3(6) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(6) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(6) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.1(6) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.8(6) . . ?
C58 C57 H57 120.1 . . ?
C53 C58 H58 119.8 . . ?
C57 C58 C53 120.4(6) . . ?
C57 C58 H58 119.8 . . ?
C60 C59 H59 119.5 . . ?
C60 C59 C64 121.0(5) . . ?
C64 C59 H59 119.5 . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.6(5) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.5 . . ?
C60 C61 C62 119.0(5) . . ?
C62 C61 H61 120.5 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.9(5) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 119.7 . . ?
C62 C63 C64 120.5(5) . . ?
C64 C63 H63 119.7 . . ?
C59 C64 C65 118.4(4) . . ?
C63 C64 C59 118.0(5) . . ?
C63 C64 C65 123.6(5) . . ?
O10 C65 C64 116.6(4) . . ?
O10 C65 C66 123.0(5) . . ?
C66 C65 C64 120.4(4) . . ?
C65 C66 H66 118.2 . . ?
C67 C66 C65 123.6(4) . . ?
C67 C66 H66 118.2 . . ?
O11 C67 C66 125.8(4) . . ?
O11 C67 C68 116.0(4) . . ?
C66 C67 C68 118.1(4) . . ?
C69 C68 C67 121.6(5) . . ?
C69 C68 C73 118.8(5) . . ?
C73 C68 C67 119.7(5) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.2(5) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 119.9 . . ?
C69 C70 C71 120.2(6) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 119.6(5) . . ?
C72 C71 H71 120.2 . . ?
C71 C72 H72 119.7 . . ?
C71 C72 C73 120.7(6) . . ?
C73 C72 H72 119.7 . . ?
C68 C73 H73 119.8 . . ?
C72 C73 C68 120.5(6) . . ?
C72 C73 H73 119.8 . . ?
N7 C79 C80 176.8(11) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C74 N5 C76 120.4(6) . . ?
C74 N5 C75 121.5(5) . . ?
C75 N5 C76 118.1(5) . . ?
O12 C74 N5 121.1(6) . . ?
O12 C74 H74 119.4 . . ?
N5 C74 H74 119.4 . . ?
N5 C76 H76A 109.5 . . ?
N5 C76 H76B 109.5 . . ?
N5 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N5 C75 H75A 109.5 . . ?
N5 C75 H75B 109.5 . . ?
N5 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H75D C75' H75E 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
N5' C75' H75D 109.5 . . ?
N5' C75' H75E 109.5 . . ?
N5' C75' H75F 109.5 . . ?
C75' N5' C76' 118.3(7) . . ?
C74' N5' C75' 121.8(7) . . ?
C74' N5' C76' 119.9(7) . . ?
O12 C74' N5' 127.7(11) . . ?
O12 C74' H74' 116.2 . . ?
N5' C74' H74' 116.2 . . ?
N5' C76' H76D 109.5 . . ?
N5' C76' H76E 109.5 . . ?
N5' C76' H76F 109.5 . . ?
H76D C76' H76E 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O1 C2 C1 9.1(5) . . . . ?
Ho1 O1 C2 C1 -143.1(3) 3_756 . . . ?
Ho1 O1 C2 C3 38.2(6) 3_756 . . . ?
Ho1 O1 C2 C3 -169.6(4) . . . . ?
Ho1 O2 C11 N3 5.3(7) . . . . ?
Ho1 O2 C11 C12 -174.5(3) . . . . ?
Ho1 O4 C20 C19 149.2(3) . . . . ?
Ho1 O4 C20 C21 -33.8(7) . . . . ?
Ho1 O5 C22 C21 12.9(7) . . . . ?
Ho1 O5 C22 C23 -167.6(3) . . . . ?
Ho1 O12 C74 N5 160.1(4) . . . . ?
Ho1 O12 C74' N5' -145.3(11) . . . . ?
Ho1 N1 C1 C2 -8.4(5) . . . . ?
Ho1 N1 C1 C6 169.8(3) . . . . ?
Ho1 N1 C9 C8 -169.7(4) . . . . ?
Ho1 N1 C9 C10 7.4(6) . . . . ?
Ho1 N2 N3 Ho2 -178.92(18) . . . . ?
Ho1 N2 N3 C11 -2.2(5) . . . . ?
Ho1 N2 C10 C9 -0.6(6) . . . . ?
Ho2 O6 C35 C34 149.0(3) . . . . ?
Ho2 O6 C35 C36 -27.2(8) . . . . ?
Ho2 O7 C37 C36 18.7(8) . . . . ?
Ho2 O7 C37 C38 -158.0(3) . . . . ?
Ho2 O8 C50 C49 165.4(4) . . . . ?
Ho2 O8 C50 C49' 145.0(9) . . . . ?
Ho2 O8 C50 C51 -18.0(9) . . . . ?
Ho2 O9 C52 C51 9.5(10) . . . . ?
Ho2 O9 C52 C53 -169.4(4) . . . . ?
Ho2 O10 C65 C64 -155.2(4) . . . . ?
Ho2 O10 C65 C66 25.2(8) . . . . ?
Ho2 O11 C67 C66 -3.9(8) . . . . ?
Ho2 O11 C67 C68 175.3(3) . . . . ?
Ho2 N3 C11 O2 175.4(4) . . . . ?
Ho2 N3 C11 C12 -4.8(6) . . . . ?
Ho2 N4 C12 C11 5.1(6) . . . . ?
Ho2 N4 C12 C13 -175.4(4) . . . . ?
O1 C2 C3 C4 178.9(4) . . . . ?
O2 C11 C12 N4 179.7(4) . . . . ?
O2 C11 C12 C13 0.2(7) . . . . ?
O3 N4 C12 C11 -178.0(4) . . . . ?
O3 N4 C12 C13 1.5(7) . . . . ?
O4 C20 C21 C22 1.5(8) . . . . ?
O5 C22 C23 C24 -162.9(5) . . . . ?
O5 C22 C23 C28 15.8(7) . . . . ?
O6 C35 C36 C37 0.3(9) . . . . ?
O7 C37 C38 C39 17.1(7) . . . . ?
O7 C37 C38 C43 -162.7(5) . . . . ?
O8 C50 C49' C44' 40.3(12) . . . . ?
O8 C50 C49' C48' -146.8(12) . . . . ?
O8 C50 C51 C52 4.5(11) . . . . ?
O9 C52 C53 C54 -146.8(6) . . . . ?
O9 C52 C53 C58 32.3(8) . . . . ?
O10 C65 C66 C67 -6.3(9) . . . . ?
O11 C67 C68 C69 -46.2(7) . . . . ?
O11 C67 C68 C73 133.6(5) . . . . ?
N1 C1 C2 O1 0.0(6) . . . . ?
N1 C1 C2 C3 178.8(4) . . . . ?
N1 C1 C6 C5 -179.0(4) . . . . ?
N1 C1 C6 C7 -0.5(7) . . . . ?
N1 C9 C10 N2 -4.2(7) . . . . ?
N2 N3 C11 O2 -1.7(7) . . . . ?
N2 N3 C11 C12 178.1(4) . . . . ?
N3 N2 C10 C9 -178.1(4) . . . . ?
N3 C11 C12 N4 0.0(6) . . . . ?
N3 C11 C12 C13 -179.5(5) . . . . ?
C1 N1 C9 C8 -2.8(7) . . . . ?
C1 N1 C9 C10 174.3(4) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C1 C6 C7 C8 -0.5(7) . . . . ?
C2 C1 C6 C5 -0.9(7) . . . . ?
C2 C1 C6 C7 177.6(4) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C4 C5 C6 C1 0.5(7) . . . . ?
C4 C5 C6 C7 -177.9(5) . . . . ?
C5 C6 C7 C8 177.9(5) . . . . ?
C6 C1 C2 O1 -178.2(4) . . . . ?
C6 C1 C2 C3 0.6(7) . . . . ?
C6 C7 C8 C9 0.0(8) . . . . ?
C7 C8 C9 N1 1.7(8) . . . . ?
C7 C8 C9 C10 -175.1(5) . . . . ?
C8 C9 C10 N2 172.8(5) . . . . ?
C9 N1 C1 C2 -176.0(4) . . . . ?
C9 N1 C1 C6 2.2(7) . . . . ?
C10 N2 N3 Ho2 -1.4(6) . . . . ?
C10 N2 N3 C11 175.3(4) . . . . ?
C14 C15 C16 C17 1.7(13) . . . . ?
C14 C19 C20 O4 24.8(7) . . . . ?
C14 C19 C20 C21 -152.3(5) . . . . ?
C15 C14 C19 C18 -4.1(10) . . . . ?
C15 C14 C19 C20 175.6(6) . . . . ?
C15 C16 C17 C18 -3.5(11) . . . . ?
C16 C17 C18 C19 1.5(9) . . . . ?
C17 C18 C19 C14 2.3(8) . . . . ?
C17 C18 C19 C20 -177.4(5) . . . . ?
C18 C19 C20 O4 -155.5(5) . . . . ?
C18 C19 C20 C21 27.4(7) . . . . ?
C19 C14 C15 C16 2.1(13) . . . . ?
C19 C20 C21 C22 178.3(4) . . . . ?
C20 C21 C22 O5 9.1(8) . . . . ?
C20 C21 C22 C23 -170.4(5) . . . . ?
C21 C22 C23 C24 16.6(8) . . . . ?
C21 C22 C23 C28 -164.7(5) . . . . ?
C22 C23 C24 C25 177.3(6) . . . . ?
C22 C23 C28 C27 -177.5(7) . . . . ?
C23 C24 C25 C26 0.3(11) . . . . ?
C24 C23 C28 C27 1.2(10) . . . . ?
C24 C25 C26 C27 0.9(13) . . . . ?
C25 C26 C27 C28 -1.1(14) . . . . ?
C26 C27 C28 C23 0.0(13) . . . . ?
C28 C23 C24 C25 -1.4(9) . . . . ?
C29 C30 C31 C32 -0.6(9) . . . . ?
C29 C34 C35 O6 -23.8(7) . . . . ?
C29 C34 C35 C36 152.6(5) . . . . ?
C30 C29 C34 C33 2.6(8) . . . . ?
C30 C29 C34 C35 -173.0(5) . . . . ?
C30 C31 C32 C33 1.9(10) . . . . ?
C31 C32 C33 C34 -0.9(10) . . . . ?
C32 C33 C34 C29 -1.3(9) . . . . ?
C32 C33 C34 C35 174.0(6) . . . . ?
C33 C34 C35 O6 160.8(5) . . . . ?
C33 C34 C35 C36 -22.8(8) . . . . ?
C34 C29 C30 C31 -1.7(8) . . . . ?
C34 C35 C36 C37 -175.8(5) . . . . ?
C35 C36 C37 O7 4.7(9) . . . . ?
C35 C36 C37 C38 -178.7(5) . . . . ?
C36 C37 C38 C39 -159.8(5) . . . . ?
C36 C37 C38 C43 20.4(8) . . . . ?
C37 C38 C39 C40 179.9(5) . . . . ?
C37 C38 C43 C42 179.5(6) . . . . ?
C38 C39 C40 C41 1.1(9) . . . . ?
C39 C38 C43 C42 -0.3(9) . . . . ?
C39 C40 C41 C42 -1.2(10) . . . . ?
C40 C41 C42 C43 0.7(10) . . . . ?
C41 C42 C43 C38 0.1(10) . . . . ?
C43 C38 C39 C40 -0.3(9) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C44 C49 C50 O8 -5.1(7) . . . . ?
C44 C49 C50 C51 178.2(6) . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
C45 C44 C49 C50 -171.8(6) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C44 0.0 . . . . ?
C47 C48 C49 C50 171.4(7) . . . . ?
C48 C49 C50 O8 -176.7(5) . . . . ?
C48 C49 C50 C51 6.6(9) . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
C49 C50 C51 C52 -179.1(6) . . . . ?
C50 C51 C52 O9 -0.7(11) . . . . ?
C50 C51 C52 C53 178.1(6) . . . . ?
C44' C45' C46' C47' 0.0 . . . . ?
C45' C44' C49' C50 173.4(15) . . . . ?
C45' C44' C49' C48' 0.0 . . . . ?
C45' C46' C47' C48' 0.0 . . . . ?
C46' C47' C48' C49' 0.0 . . . . ?
C47' C48' C49' C50 -172.4(16) . . . . ?
C47' C48' C49' C44' 0.0 . . . . ?
C49' C50 C51 C52 -158.6(10) . . . . ?
C49' C44' C45' C46' 0.0 . . . . ?
C51 C50 C49' C44' -155.6(9) . . . . ?
C51 C50 C49' C48' 17.3(17) . . . . ?
C51 C52 C53 C54 34.3(9) . . . . ?
C51 C52 C53 C58 -146.6(6) . . . . ?
C52 C53 C54 C55 177.8(6) . . . . ?
C52 C53 C58 C57 -179.4(6) . . . . ?
C53 C54 C55 C56 2.7(10) . . . . ?
C54 C53 C58 C57 -0.2(9) . . . . ?
C54 C55 C56 C57 -2.5(11) . . . . ?
C55 C56 C57 C58 1.0(10) . . . . ?
C56 C57 C58 C53 0.4(10) . . . . ?
C58 C53 C54 C55 -1.3(9) . . . . ?
C59 C60 C61 C62 2.2(10) . . . . ?
C59 C64 C65 O10 -0.2(7) . . . . ?
C59 C64 C65 C66 179.4(5) . . . . ?
C60 C59 C64 C63 -1.4(9) . . . . ?
C60 C59 C64 C65 176.5(5) . . . . ?
C60 C61 C62 C63 -1.3(10) . . . . ?
C61 C62 C63 C64 -0.9(11) . . . . ?
C62 C63 C64 C59 2.3(9) . . . . ?
C62 C63 C64 C65 -175.5(6) . . . . ?
C63 C64 C65 O10 177.6(5) . . . . ?
C63 C64 C65 C66 -2.8(8) . . . . ?
C64 C59 C60 C61 -0.8(9) . . . . ?
C64 C65 C66 C67 174.0(5) . . . . ?
C65 C66 C67 O11 -3.0(9) . . . . ?
C65 C66 C67 C68 177.8(5) . . . . ?
C66 C67 C68 C69 133.1(5) . . . . ?
C66 C67 C68 C73 -47.1(7) . . . . ?
C67 C68 C69 C70 -177.9(5) . . . . ?
C67 C68 C73 C72 178.8(5) . . . . ?
C68 C69 C70 C71 -1.1(8) . . . . ?
C69 C68 C73 C72 -1.4(8) . . . . ?
C69 C70 C71 C72 -1.0(9) . . . . ?
C70 C71 C72 C73 1.9(9) . . . . ?
C71 C72 C73 C68 -0.7(9) . . . . ?
C73 C68 C69 C70 2.3(8) . . . . ?
C76 N5 C74 O12 177.3(8) . . . . ?
C75 N5 C74 O12 -2.7(8) . . . . ?
C75' N5' C74' O12 11(2) . . . . ?
C76' N5' C74' O12 -169(2) . . . . ?

_shelx_SHELXL_version_number     2014/8
_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 1486223'
_audit_update_record             
;
2016-11-04 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H61 Er2 N5 O12'
_chemical_formula_weight         1570.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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

_cell_length_a                   13.5727(3)
_cell_length_b                   18.6832(3)
_cell_length_c                   27.3285(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.620(2)
_cell_angle_gamma                90
_cell_volume                     6762.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    31380
_cell_measurement_theta_min      1.8590
_cell_measurement_theta_max      30.9450

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             3136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.532
_shelx_estimated_absorpt_T_min   0.631
_shelx_estimated_absorpt_T_max   0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55769
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            92259
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.527
_diffrn_reflns_theta_max         31.028
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19155
_reflns_number_gt                15090
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+6.9741P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19155
_refine_ls_number_parameters     890
_refine_ls_number_restraints     260
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.03617(2) 0.45658(2) 0.94320(2) 0.02430(4) Uani 1 1 d . . . . .
Er2 Er 0.03913(2) 0.33103(2) 0.74610(2) 0.02630(5) Uani 1 1 d . . . . .
O1 O 0.01744(18) 0.43563(12) 1.02610(8) 0.0278(5) Uani 1 1 d . . . . .
O2 O 0.06538(18) 0.50413(12) 0.86930(9) 0.0293(5) Uani 1 1 d . . . . .
O3 O 0.0982(2) 0.49468(14) 0.70469(10) 0.0437(7) Uani 1 1 d . . . . .
H3 H 0.0798 0.4677 0.6798 0.066 Uiso 1 1 calc R U . . .
O4 O 0.17949(18) 0.51999(12) 0.97640(9) 0.0307(5) Uani 1 1 d . . . . .
O5 O 0.16517(17) 0.37729(12) 0.95670(9) 0.0320(5) Uani 1 1 d . . . . .
O6 O 0.0747(2) 0.36217(13) 0.66906(9) 0.0383(6) Uani 1 1 d . . . . .
O7 O 0.05732(19) 0.22667(12) 0.70479(9) 0.0310(5) Uani 1 1 d . . . . .
O8 O 0.21302(19) 0.33534(12) 0.75875(10) 0.0346(6) Uani 1 1 d . . . . .
O9 O 0.10361(18) 0.25603(13) 0.81130(9) 0.0327(5) Uani 1 1 d . . . . .
O10 O -0.09427(18) 0.26302(13) 0.75696(9) 0.0307(5) Uani 1 1 d . . . . .
O11 O -0.1090(2) 0.37922(13) 0.69609(10) 0.0384(6) Uani 1 1 d . . . . .
N1 N -0.0326(2) 0.33809(14) 0.95446(11) 0.0276(6) Uani 1 1 d . . . . .
N2 N 0.0006(2) 0.37659(14) 0.86729(10) 0.0258(6) Uani 1 1 d . . . . .
N3 N 0.0187(2) 0.40115(14) 0.82203(10) 0.0257(6) Uani 1 1 d . . . . .
N4 N 0.0756(2) 0.46295(15) 0.74663(11) 0.0299(6) Uani 1 1 d . . . . .
C1 C -0.0344(3) 0.31763(17) 1.00165(13) 0.0280(7) Uani 1 1 d . . . . .
C2 C -0.0058(3) 0.37078(17) 1.04001(12) 0.0278(7) Uani 1 1 d . . . . .
C3 C -0.0040(3) 0.35061(19) 1.08854(13) 0.0342(8) Uani 1 1 d . . . . .
H3A H 0.0163 0.3842 1.1149 0.041 Uiso 1 1 calc R U . . .
C4 C -0.0318(3) 0.2808(2) 1.09993(15) 0.0394(9) Uani 1 1 d . . . . .
H4 H -0.0309 0.2689 1.1338 0.047 Uiso 1 1 calc R U . . .
C5 C -0.0597(3) 0.2299(2) 1.06392(14) 0.0395(9) Uani 1 1 d . . . . .
H5 H -0.0775 0.1833 1.0728 0.047 Uiso 1 1 calc R U . . .
C6 C -0.0621(3) 0.24680(19) 1.01341(14) 0.0341(8) Uani 1 1 d . . . . .
C7 C -0.0921(3) 0.2001(2) 0.97207(15) 0.0396(9) Uani 1 1 d . . . . .
H7 H -0.1130 0.1528 0.9775 0.047 Uiso 1 1 calc R U . . .
C8 C -0.0914(3) 0.22166(19) 0.92492(14) 0.0369(8) Uani 1 1 d . . . . .
H8 H -0.1132 0.1901 0.8974 0.044 Uiso 1 1 calc R U . . .
C9 C -0.0578(3) 0.29174(18) 0.91677(13) 0.0293(7) Uani 1 1 d . . . . .
C10 C -0.0435(3) 0.31601(17) 0.86788(13) 0.0286(7) Uani 1 1 d . . . . .
H10 H -0.0656 0.2885 0.8383 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0538(2) 0.46845(17) 0.82896(13) 0.0262(7) Uani 1 1 d . . . . .
C12 C 0.0780(2) 0.50410(17) 0.78406(13) 0.0272(7) Uani 1 1 d . . . . .
C13 C 0.1020(3) 0.58241(18) 0.78535(14) 0.0351(8) Uani 1 1 d . . . . .
H13A H 0.1640 0.5901 0.7732 0.053 Uiso 1 1 calc R U . . .
H13B H 0.1115 0.6000 0.8198 0.053 Uiso 1 1 calc R U . . .
H13C H 0.0461 0.6083 0.7638 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2935(3) 0.6370(2) 1.00937(17) 0.0437(10) Uani 1 1 d . . . . .
H14 H 0.2241 0.6421 0.9938 0.052 Uiso 1 1 calc R U . . .
C15 C 0.3512(4) 0.6969(2) 1.0257(2) 0.0607(13) Uani 1 1 d . . . . .
H15 H 0.3212 0.7431 1.0208 0.073 Uiso 1 1 calc R U . . .
C16 C 0.4516(3) 0.6904(2) 1.0489(2) 0.0607(14) Uani 1 1 d . . . . .
H16 H 0.4904 0.7319 1.0601 0.073 Uiso 1 1 calc R U . . .
C17 C 0.4953(3) 0.6242(2) 1.05590(17) 0.0475(10) Uani 1 1 d . . . . .
H17 H 0.5644 0.6196 1.0722 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4384(3) 0.5635(2) 1.03913(16) 0.0376(8) Uani 1 1 d . . . . .
H18 H 0.4692 0.5176 1.0437 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3368(3) 0.56952(18) 1.01571(13) 0.0295(7) Uani 1 1 d . . . . .
C20 C 0.2706(2) 0.50604(17) 0.99747(12) 0.0246(6) Uani 1 1 d . . . . .
C21 C 0.3092(3) 0.43625(18) 1.00419(14) 0.0304(7) Uani 1 1 d . . . . .
H21 H 0.3761 0.4297 1.0231 0.036 Uiso 1 1 calc R U . . .
C22 C 0.2538(3) 0.37582(17) 0.98430(13) 0.0285(7) Uani 1 1 d . . . . .
C23 C 0.2993(3) 0.30266(19) 0.99377(15) 0.0367(8) Uani 1 1 d . . . . .
C24 C 0.2705(3) 0.2491(2) 0.95830(17) 0.0451(10) Uani 1 1 d . . . . .
H24 H 0.2228 0.2594 0.9281 0.054 Uiso 1 1 calc R U . . .
C25 C 0.3105(4) 0.1808(2) 0.9664(2) 0.0631(15) Uani 1 1 d . . . . .
H25 H 0.2917 0.1449 0.9414 0.076 Uiso 1 1 calc R U . . .
C26 C 0.3770(4) 0.1651(2) 1.0101(2) 0.0772(19) Uani 1 1 d . . . . .
H26 H 0.4039 0.1181 1.0159 0.093 Uiso 1 1 calc R U . . .
C27 C 0.4052(5) 0.2177(3) 1.0461(2) 0.089(2) Uani 1 1 d . . . . .
H27 H 0.4501 0.2064 1.0769 0.107 Uiso 1 1 calc R U . . .
C28 C 0.3685(4) 0.2866(2) 1.03738(19) 0.0633(15) Uani 1 1 d . . . . .
H28 H 0.3910 0.3230 1.0615 0.076 Uiso 1 1 calc R U . . .
C29 C 0.0777(3) 0.4392(2) 0.58455(16) 0.0448(10) Uani 1 1 d . . . . .
H29 H 0.0295 0.4519 0.6036 0.054 Uiso 1 1 calc R U . . .
C30 C 0.0938(4) 0.4841(2) 0.54696(17) 0.0518(11) Uani 1 1 d . . . . .
H30 H 0.0580 0.5280 0.5407 0.062 Uiso 1 1 calc R U . . .
C31 C 0.1623(4) 0.4650(2) 0.51852(19) 0.0604(13) Uani 1 1 d . . . . .
H31 H 0.1753 0.4964 0.4934 0.072 Uiso 1 1 calc R U . . .
C32 C 0.2110(4) 0.4010(2) 0.52659(18) 0.0577(13) Uani 1 1 d . . . . .
H32 H 0.2544 0.3867 0.5054 0.069 Uiso 1 1 calc R U . . .
C33 C 0.1982(4) 0.3564(2) 0.56538(17) 0.0483(10) Uani 1 1 d . . . . .
H33 H 0.2353 0.3129 0.5715 0.058 Uiso 1 1 calc R U . . .
C34 C 0.1323(3) 0.37457(19) 0.59501(14) 0.0376(8) Uani 1 1 d . . . . .
C35 C 0.1132(3) 0.32896(18) 0.63691(14) 0.0338(8) Uani 1 1 d . . . . .
C36 C 0.1321(3) 0.25572(18) 0.63712(14) 0.0346(8) Uani 1 1 d . . . . .
H36 H 0.1675 0.2373 0.6135 0.042 Uiso 1 1 calc R U . . .
C37 C 0.1017(3) 0.20769(17) 0.67043(12) 0.0282(7) Uani 1 1 d . . . . .
C38 C 0.1206(2) 0.12880(17) 0.66670(12) 0.0271(7) Uani 1 1 d . . . . .
C39 C 0.1118(3) 0.08542(18) 0.70700(13) 0.0312(7) Uani 1 1 d . . . . .
H39 H 0.0910 0.1059 0.7349 0.037 Uiso 1 1 calc R U . . .
C40 C 0.1329(3) 0.01294(19) 0.70699(14) 0.0382(8) Uani 1 1 d . . . . .
H40 H 0.1267 -0.0159 0.7348 0.046 Uiso 1 1 calc R U . . .
C41 C 0.1633(3) -0.0179(2) 0.66616(15) 0.0387(9) Uani 1 1 d . . . . .
H41 H 0.1787 -0.0675 0.6662 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1708(3) 0.0243(2) 0.62570(15) 0.0407(9) Uani 1 1 d . . . . .
H42 H 0.1907 0.0034 0.5977 0.049 Uiso 1 1 calc R U . . .
C43 C 0.1496(3) 0.09719(19) 0.62559(14) 0.0342(8) Uani 1 1 d . . . . .
H43 H 0.1547 0.1256 0.5975 0.041 Uiso 1 1 calc R U . . .
C44 C 0.3813(3) 0.3455(2) 0.71827(17) 0.0463(10) Uani 1 1 d . . . . .
H44 H 0.3205 0.3670 0.7005 0.056 Uiso 1 1 calc R U . . .
C45 C 0.4717(4) 0.3588(3) 0.7036(2) 0.0583(13) Uani 1 1 d . . . . .
H45 H 0.4723 0.3901 0.6763 0.070 Uiso 1 1 calc R U . . .
C46 C 0.5573(4) 0.3282(3) 0.7276(2) 0.0658(15) Uani 1 1 d . . . . .
H46 H 0.6180 0.3370 0.7167 0.079 Uiso 1 1 calc R U . . .
C47 C 0.5589(4) 0.2834(3) 0.7683(3) 0.0782(18) Uani 1 1 d . . . . .
H47 H 0.6205 0.2622 0.7852 0.094 Uiso 1 1 calc R U . . .
C48 C 0.4696(3) 0.2696(3) 0.7842(2) 0.0641(14) Uani 1 1 d . . . . .
H48 H 0.4702 0.2393 0.8121 0.077 Uiso 1 1 calc R U . . .
C49 C 0.3797(3) 0.3008(2) 0.75878(17) 0.0404(9) Uani 1 1 d . . . . .
C50 C 0.2798(3) 0.28834(19) 0.77281(14) 0.0340(8) Uani 1 1 d . . . . .
C51 C 0.2653(3) 0.22554(19) 0.79921(14) 0.0361(8) Uani 1 1 d . . . . .
H51 H 0.3176 0.1907 0.8056 0.043 Uiso 1 1 calc R U . . .
C52 C 0.1771(3) 0.21267(19) 0.81622(13) 0.0318(7) Uani 1 1 d . . . . .
C53 C 0.1628(3) 0.1438(2) 0.84270(13) 0.0347(8) Uani 1 1 d . . . . .
C54 C 0.2126(3) 0.0811(2) 0.83580(16) 0.0446(9) Uani 1 1 d . . . . .
H54 H 0.2618 0.0811 0.8158 0.054 Uiso 1 1 calc R U . . .
C55 C 0.1902(4) 0.0183(2) 0.85839(19) 0.0567(12) Uani 1 1 d . . . . .
H55 H 0.2240 -0.0248 0.8534 0.068 Uiso 1 1 calc R U . . .
C56 C 0.1203(4) 0.0174(2) 0.88758(18) 0.0558(12) Uani 1 1 d . . . . .
H56 H 0.1061 -0.0259 0.9030 0.067 Uiso 1 1 calc R U . . .
C57 C 0.0708(4) 0.0790(2) 0.89453(16) 0.0482(10) Uani 1 1 d . . . . .
H57 H 0.0219 0.0785 0.9147 0.058 Uiso 1 1 calc R U . . .
C58 C 0.0918(3) 0.1421(2) 0.87216(15) 0.0410(9) Uani 1 1 d . . . . .
H58 H 0.0571 0.1848 0.8771 0.049 Uiso 1 1 calc R U . . .
C59 C -0.1407(3) 0.1230(2) 0.76960(14) 0.0401(9) Uani 1 1 d . . . . .
H59 H -0.0777 0.1412 0.7874 0.048 Uiso 1 1 calc R U . . .
C60 C -0.1695(4) 0.0542(2) 0.77899(17) 0.0517(11) Uani 1 1 d . . . . .
H60 H -0.1264 0.0255 0.8034 0.062 Uiso 1 1 calc R U . . .
C61 C -0.2616(4) 0.0267(3) 0.75275(16) 0.0536(12) Uani 1 1 d . . . . .
H61 H -0.2811 -0.0207 0.7588 0.064 Uiso 1 1 calc R U . . .
C62 C -0.3243(3) 0.0694(2) 0.71776(16) 0.0471(10) Uani 1 1 d . . . . .
H62 H -0.3873 0.0511 0.7000 0.057 Uiso 1 1 calc R U . . .
C63 C -0.2963(3) 0.1380(2) 0.70844(15) 0.0393(9) Uani 1 1 d . . . . .
H63 H -0.3402 0.1667 0.6844 0.047 Uiso 1 1 calc R U . . .
C64 C -0.2038(3) 0.16582(19) 0.73408(13) 0.0306(7) Uani 1 1 d . . . . .
C65 C -0.1672(3) 0.23872(18) 0.72380(13) 0.0287(7) Uani 1 1 d . . . . .
C66 C -0.2106(3) 0.2757(2) 0.67964(14) 0.0349(8) Uani 1 1 d . . . . .
H66 H -0.2611 0.2523 0.6554 0.042 Uiso 1 1 calc R U . . .
C67 C -0.1829(3) 0.34600(19) 0.66966(13) 0.0346(8) Uani 1 1 d D . . . .
C68 C -0.2437(5) 0.3914(4) 0.6280(3) 0.0419(19) Uani 0.5 1 d DG U P A 1
C69 C -0.3241(6) 0.3632(3) 0.5928(3) 0.059(2) Uani 0.5 1 d G U P A 1
H69 H -0.3418 0.3142 0.5945 0.071 Uiso 0.5 1 calc R U P A 1
C70 C -0.3784(5) 0.4067(4) 0.5551(3) 0.065(2) Uani 0.5 1 d G U P A 1
H70 H -0.4333 0.3874 0.5311 0.078 Uiso 0.5 1 calc R U P A 1
C71 C -0.3525(5) 0.4783(4) 0.5526(3) 0.060(2) Uani 0.5 1 d G U P A 1
H71 H -0.3896 0.5080 0.5269 0.073 Uiso 0.5 1 calc R U P A 1
C72 C -0.2721(5) 0.5065(3) 0.5878(3) 0.055(2) Uani 0.5 1 d G U P A 1
H72 H -0.2544 0.5555 0.5861 0.065 Uiso 0.5 1 calc R U P A 1
C73 C -0.2178(5) 0.4631(4) 0.6255(3) 0.0450(19) Uani 0.5 1 d G U P A 1
H73 H -0.1629 0.4824 0.6495 0.054 Uiso 0.5 1 calc R U P A 1
C68' C -0.2464(5) 0.3814(4) 0.6230(2) 0.0434(19) Uani 0.5 1 d DG U P A 2
C69' C -0.2952(5) 0.3434(3) 0.5809(2) 0.0479(19) Uani 0.5 1 d G U P A 2
H69' H -0.2895 0.2928 0.5802 0.057 Uiso 0.5 1 calc R U P A 2
C70' C -0.3525(5) 0.3795(3) 0.5400(2) 0.0536(19) Uani 0.5 1 d G U P A 2
H70' H -0.3859 0.3536 0.5112 0.064 Uiso 0.5 1 calc R U P A 2
C71' C -0.3609(5) 0.4536(3) 0.5411(2) 0.053(2) Uani 0.5 1 d G U P A 2
H71' H -0.4000 0.4783 0.5131 0.063 Uiso 0.5 1 calc R U P A 2
C72' C -0.3120(5) 0.4916(3) 0.5831(3) 0.0489(18) Uani 0.5 1 d G U P A 2
H72' H -0.3177 0.5423 0.5839 0.059 Uiso 0.5 1 calc R U P A 2
C73' C -0.2547(5) 0.4555(4) 0.6241(2) 0.0397(17) Uani 0.5 1 d G U P A 2
H73' H -0.2213 0.4815 0.6529 0.048 Uiso 0.5 1 calc R U P A 2
O12 O -0.13527(18) 0.46415(13) 0.90402(9) 0.0329(5) Uani 1 1 d . . . . .
N5 N -0.2952(2) 0.49645(18) 0.87078(11) 0.0374(7) Uani 1 1 d . . . . .
C74 C -0.2030(3) 0.5093(2) 0.89634(13) 0.0321(7) Uani 1 1 d . . . . .
H74 H -0.1878 0.5560 0.9096 0.039 Uiso 1 1 calc R U . . .
C75 C -0.3235(3) 0.4258(3) 0.84942(18) 0.0545(12) Uani 1 1 d . . . . .
H75A H -0.2641 0.3945 0.8558 0.082 Uiso 1 1 calc R U . . .
H75B H -0.3498 0.4302 0.8132 0.082 Uiso 1 1 calc R U . . .
H75C H -0.3757 0.4052 0.8650 0.082 Uiso 1 1 calc R U . . .
C76 C -0.3712(3) 0.5528(3) 0.86058(17) 0.0507(11) Uani 1 1 d . . . . .
H76A H -0.3434 0.5969 0.8776 0.076 Uiso 1 1 calc R U . . .
H76B H -0.4306 0.5381 0.8730 0.076 Uiso 1 1 calc R U . . .
H76C H -0.3907 0.5612 0.8244 0.076 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O5 2.261(2) . ?
Er1 O4 2.289(2) . ?
Er1 O2 2.318(2) . ?
Er1 O12 2.344(2) . ?
Er1 O1 2.357(2) 3_567 ?
Er1 O1 2.367(2) . ?
Er1 N1 2.448(3) . ?
Er1 N2 2.516(3) . ?
Er1 Er1 3.8165(3) 3_567 ?
Er2 O10 2.284(2) . ?
Er2 O9 2.285(2) . ?
Er2 O7 2.293(2) . ?
Er2 O8 2.311(3) . ?
Er2 O6 2.334(2) . ?
Er2 O11 2.349(3) . ?
Er2 N4 2.513(3) . ?
Er2 N3 2.520(3) . ?
O1 C2 1.328(4) . ?
O1 Er1 2.357(2) 3_567 ?
O2 C11 1.268(4) . ?
O3 N4 1.383(4) . ?
O3 H3 0.8400 . ?
O4 C20 1.272(4) . ?
O5 C22 1.273(4) . ?
O6 C35 1.277(4) . ?
O7 C37 1.272(4) . ?
O8 C50 1.260(4) . ?
O9 C52 1.269(4) . ?
O10 C65 1.271(4) . ?
O11 C67 1.264(4) . ?
N1 C9 1.332(4) . ?
N1 C1 1.351(4) . ?
N2 C10 1.282(4) . ?
N2 N3 1.391(4) . ?
N3 C11 1.343(4) . ?
N4 C12 1.274(4) . ?
C1 C6 1.431(5) . ?
C1 C2 1.435(5) . ?
C2 C3 1.374(5) . ?
C3 C4 1.412(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.361(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.415(5) . ?
C7 C8 1.352(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.464(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.495(5) . ?
C12 C13 1.498(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.384(6) . ?
C14 C19 1.385(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.506(5) . ?
C20 C21 1.402(4) . ?
C21 C22 1.399(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.499(5) . ?
C23 C28 1.380(6) . ?
C23 C24 1.389(5) . ?
C24 C25 1.386(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.364(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.380(6) . ?
C29 C34 1.413(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.359(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.495(5) . ?
C35 C36 1.392(5) . ?
C36 C37 1.403(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.503(5) . ?
C38 C39 1.393(5) . ?
C38 C43 1.399(5) . ?
C39 C40 1.384(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.379(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(5) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.391(6) . ?
C44 C45 1.393(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.333(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.398(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.506(5) . ?
C50 C51 1.413(5) . ?
C51 C52 1.397(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.510(5) . ?
C53 C58 1.384(6) . ?
C53 C54 1.386(5) . ?
C54 C55 1.391(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.367(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.366(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.384(6) . ?
C59 C64 1.398(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.396(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.385(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.376(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.397(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.497(5) . ?
C65 C66 1.404(5) . ?
C66 C67 1.409(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.513(6) . ?
C67 C68' 1.525(5) . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 C70 1.3900 . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C68' C69' 1.3900 . ?
C68' C73' 1.3900 . ?
C69' C70' 1.3900 . ?
C69' H69' 0.9500 . ?
C70' C71' 1.3900 . ?
C70' H70' 0.9500 . ?
C71' C72' 1.3900 . ?
C71' H71' 0.9500 . ?
C72' C73' 1.3900 . ?
C72' H72' 0.9500 . ?
C73' H73' 0.9500 . ?
O12 C74 1.232(4) . ?
N5 C74 1.315(5) . ?
N5 C76 1.457(5) . ?
N5 C75 1.460(6) . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Er1 O4 73.37(8) . . ?
O5 Er1 O2 96.86(9) . . ?
O4 Er1 O2 81.64(8) . . ?
O5 Er1 O12 140.37(8) . . ?
O4 Er1 O12 145.36(8) . . ?
O2 Er1 O12 85.44(9) . . ?
O5 Er1 O1 142.17(8) . 3_567 ?
O4 Er1 O1 73.64(8) . 3_567 ?
O2 Er1 O1 96.17(8) . 3_567 ?
O12 Er1 O1 76.00(8) . 3_567 ?
O5 Er1 O1 88.67(9) . . ?
O4 Er1 O1 88.05(8) . . ?
O2 Er1 O1 166.34(8) . . ?
O12 Er1 O1 98.26(8) . . ?
O1 Er1 O1 72.21(9) 3_567 . ?
O5 Er1 N1 71.94(9) . . ?
O4 Er1 N1 137.11(9) . . ?
O2 Er1 N1 126.77(8) . . ?
O12 Er1 N1 75.18(9) . . ?
O1 Er1 N1 124.90(9) 3_567 . ?
O1 Er1 N1 66.83(9) . . ?
O5 Er1 N2 75.39(9) . . ?
O4 Er1 N2 128.86(9) . . ?
O2 Er1 N2 63.13(8) . . ?
O12 Er1 N2 70.53(8) . . ?
O1 Er1 N2 141.47(8) 3_567 . ?
O1 Er1 N2 130.51(8) . . ?
N1 Er1 N2 63.69(9) . . ?
O5 Er1 Er1 118.26(6) . 3_567 ?
O4 Er1 Er1 78.75(6) . 3_567 ?
O2 Er1 Er1 131.99(5) . 3_567 ?
O12 Er1 Er1 86.55(6) . 3_567 ?
O1 Er1 Er1 36.19(6) 3_567 3_567 ?
O1 Er1 Er1 36.02(5) . 3_567 ?
N1 Er1 Er1 96.28(6) . 3_567 ?
N2 Er1 Er1 152.37(6) . 3_567 ?
O10 Er2 O9 74.75(9) . . ?
O10 Er2 O7 76.39(8) . . ?
O9 Er2 O7 78.37(9) . . ?
O10 Er2 O8 144.37(9) . . ?
O9 Er2 O8 72.55(9) . . ?
O7 Er2 O8 83.51(9) . . ?
O10 Er2 O6 125.59(9) . . ?
O9 Er2 O6 137.44(9) . . ?
O7 Er2 O6 72.67(8) . . ?
O8 Er2 O6 73.77(10) . . ?
O10 Er2 O11 71.75(9) . . ?
O9 Er2 O11 145.27(9) . . ?
O7 Er2 O11 102.11(9) . . ?
O8 Er2 O11 142.17(9) . . ?
O6 Er2 O11 72.48(9) . . ?
O10 Er2 N4 134.88(9) . . ?
O9 Er2 N4 123.74(9) . . ?
O7 Er2 N4 142.59(9) . . ?
O8 Er2 N4 76.79(9) . . ?
O6 Er2 N4 71.42(9) . . ?
O11 Er2 N4 76.70(9) . . ?
O10 Er2 N3 87.11(8) . . ?
O9 Er2 N3 76.65(9) . . ?
O7 Er2 N3 152.94(9) . . ?
O8 Er2 N3 98.68(9) . . ?
O6 Er2 N3 134.00(9) . . ?
O11 Er2 N3 92.63(9) . . ?
N4 Er2 N3 62.76(9) . . ?
C2 O1 Er1 124.5(2) . 3_567 ?
C2 O1 Er1 120.44(19) . . ?
Er1 O1 Er1 107.79(9) 3_567 . ?
C11 O2 Er1 122.9(2) . . ?
N4 O3 H3 109.5 . . ?
C20 O4 Er1 137.0(2) . . ?
C22 O5 Er1 135.1(2) . . ?
C35 O6 Er2 134.1(2) . . ?
C37 O7 Er2 136.0(2) . . ?
C50 O8 Er2 131.6(2) . . ?
C52 O9 Er2 129.2(2) . . ?
C65 O10 Er2 128.5(2) . . ?
C67 O11 Er2 128.0(2) . . ?
C9 N1 C1 119.9(3) . . ?
C9 N1 Er1 122.1(2) . . ?
C1 N1 Er1 117.6(2) . . ?
C10 N2 N3 118.4(3) . . ?
C10 N2 Er1 121.3(2) . . ?
N3 N2 Er1 119.86(19) . . ?
C11 N3 N2 108.0(3) . . ?
C11 N3 Er2 120.2(2) . . ?
N2 N3 Er2 129.30(19) . . ?
C12 N4 O3 115.8(3) . . ?
C12 N4 Er2 124.5(2) . . ?
O3 N4 Er2 119.65(19) . . ?
N1 C1 C6 122.5(3) . . ?
N1 C1 C2 116.3(3) . . ?
C6 C1 C2 121.2(3) . . ?
O1 C2 C3 124.8(3) . . ?
O1 C2 C1 117.8(3) . . ?
C3 C2 C1 117.4(3) . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 122.1(4) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 125.8(3) . . ?
C5 C6 C1 118.4(3) . . ?
C7 C6 C1 115.8(3) . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
N1 C9 C8 121.0(3) . . ?
N1 C9 C10 116.2(3) . . ?
C8 C9 C10 122.7(3) . . ?
N2 C10 C9 116.1(3) . . ?
N2 C10 H10 121.9 . . ?
C9 C10 H10 121.9 . . ?
O2 C11 N3 126.0(3) . . ?
O2 C11 C12 118.1(3) . . ?
N3 C11 C12 115.9(3) . . ?
N4 C12 C11 114.7(3) . . ?
N4 C12 C13 125.2(3) . . ?
C11 C12 C13 120.1(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 120.1(4) . . ?
C15 C14 H14 120.0 . . ?
C19 C14 H14 120.0 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 118.8(3) . . ?
C14 C19 C20 118.0(3) . . ?
C18 C19 C20 123.3(3) . . ?
O4 C20 C21 123.2(3) . . ?
O4 C20 C19 116.1(3) . . ?
C21 C20 C19 120.7(3) . . ?
C22 C21 C20 123.1(3) . . ?
C22 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
O5 C22 C21 124.8(3) . . ?
O5 C22 C23 115.0(3) . . ?
C21 C22 C23 120.1(3) . . ?
C28 C23 C24 118.7(4) . . ?
C28 C23 C22 121.7(3) . . ?
C24 C23 C22 119.6(3) . . ?
C25 C24 C23 120.8(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 119.8(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C23 C28 C27 120.2(4) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C34 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C34 C29 H29 119.7 . . ?
C29 C30 C31 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C29 118.2(4) . . ?
C33 C34 C35 123.7(4) . . ?
C29 C34 C35 118.1(3) . . ?
O6 C35 C36 125.3(3) . . ?
O6 C35 C34 114.6(3) . . ?
C36 C35 C34 120.0(3) . . ?
C35 C36 C37 123.5(3) . . ?
C35 C36 H36 118.3 . . ?
C37 C36 H36 118.3 . . ?
O7 C37 C36 123.7(3) . . ?
O7 C37 C38 116.0(3) . . ?
C36 C37 C38 120.3(3) . . ?
C39 C38 C43 118.5(3) . . ?
C39 C38 C37 118.1(3) . . ?
C43 C38 C37 123.4(3) . . ?
C40 C39 C38 121.0(3) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.5(3) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C43 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C38 120.4(3) . . ?
C42 C43 H43 119.8 . . ?
C38 C43 H43 119.8 . . ?
C49 C44 C45 120.2(5) . . ?
C49 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 120.7(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 120.9(5) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C48 119.8(5) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C49 C48 C47 119.5(5) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C44 C49 C48 118.9(4) . . ?
C44 C49 C50 117.8(4) . . ?
C48 C49 C50 123.3(4) . . ?
O8 C50 C51 124.3(3) . . ?
O8 C50 C49 116.3(3) . . ?
C51 C50 C49 119.4(3) . . ?
C52 C51 C50 122.5(3) . . ?
C52 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
O9 C52 C51 124.5(3) . . ?
O9 C52 C53 114.5(3) . . ?
C51 C52 C53 121.1(3) . . ?
C58 C53 C54 118.9(4) . . ?
C58 C53 C52 118.4(3) . . ?
C54 C53 C52 122.5(4) . . ?
C53 C54 C55 119.4(4) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 121.1(4) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C57 C56 C55 119.8(4) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C58 120.0(4) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C53 C58 C57 120.7(4) . . ?
C53 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C60 C59 C64 120.4(4) . . ?
C60 C59 H59 119.8 . . ?
C64 C59 H59 119.8 . . ?
C59 C60 C61 120.2(4) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 119.3(4) . . ?
C62 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
C63 C62 C61 120.8(4) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C64 120.5(4) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C63 C64 C59 118.9(3) . . ?
C63 C64 C65 122.9(3) . . ?
C59 C64 C65 118.2(3) . . ?
O10 C65 C66 123.5(3) . . ?
O10 C65 C64 115.5(3) . . ?
C66 C65 C64 121.0(3) . . ?
C65 C66 C67 123.1(3) . . ?
C65 C66 H66 118.5 . . ?
C67 C66 H66 118.5 . . ?
O11 C67 C66 124.0(3) . . ?
O11 C67 C68 112.9(4) . . ?
C66 C67 C68 122.9(4) . . ?
O11 C67 C68' 119.8(4) . . ?
C66 C67 C68' 116.1(4) . . ?
C69 C68 C73 120.0 . . ?
C69 C68 C67 121.6(5) . . ?
C73 C68 C67 118.4(5) . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 C68 120.0 . . ?
C72 C73 H73 120.0 . . ?
C68 C73 H73 120.0 . . ?
C69' C68' C73' 120.0 . . ?
C69' C68' C67 123.4(5) . . ?
C73' C68' C67 116.6(5) . . ?
C68' C69' C70' 120.0 . . ?
C68' C69' H69' 120.0 . . ?
C70' C69' H69' 120.0 . . ?
C71' C70' C69' 120.0 . . ?
C71' C70' H70' 120.0 . . ?
C69' C70' H70' 120.0 . . ?
C70' C71' C72' 120.0 . . ?
C70' C71' H71' 120.0 . . ?
C72' C71' H71' 120.0 . . ?
C71' C72' C73' 120.0 . . ?
C71' C72' H72' 120.0 . . ?
C73' C72' H72' 120.0 . . ?
C72' C73' C68' 120.0 . . ?
C72' C73' H73' 120.0 . . ?
C68' C73' H73' 120.0 . . ?
C74 O12 Er1 138.5(2) . . ?
C74 N5 C76 121.4(4) . . ?
C74 N5 C75 121.0(3) . . ?
C76 N5 C75 117.6(3) . . ?
O12 C74 N5 123.6(4) . . ?
O12 C74 H74 118.2 . . ?
N5 C74 H74 118.2 . . ?
N5 C75 H75A 109.5 . . ?
N5 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N5 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N5 C76 H76A 109.5 . . ?
N5 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
N5 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N2 N3 C11 172.6(3) . . . . ?
Er1 N2 N3 C11 -0.5(3) . . . . ?
C10 N2 N3 Er2 -25.4(4) . . . . ?
Er1 N2 N3 Er2 161.52(13) . . . . ?
C9 N1 C1 C6 0.5(5) . . . . ?
Er1 N1 C1 C6 -172.8(3) . . . . ?
C9 N1 C1 C2 179.7(3) . . . . ?
Er1 N1 C1 C2 6.5(4) . . . . ?
Er1 O1 C2 C3 -43.4(4) 3_567 . . . ?
Er1 O1 C2 C3 170.1(3) . . . . ?
Er1 O1 C2 C1 136.8(2) 3_567 . . . ?
Er1 O1 C2 C1 -9.7(4) . . . . ?
N1 C1 C2 O1 1.7(5) . . . . ?
C6 C1 C2 O1 -179.0(3) . . . . ?
N1 C1 C2 C3 -178.0(3) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
O1 C2 C3 C4 178.7(3) . . . . ?
C1 C2 C3 C4 -1.5(5) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C4 C5 C6 C7 -178.2(4) . . . . ?
C4 C5 C6 C1 0.2(6) . . . . ?
N1 C1 C6 C5 178.6(3) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
N1 C1 C6 C7 -2.8(5) . . . . ?
C2 C1 C6 C7 178.0(3) . . . . ?
C5 C6 C7 C8 -179.8(4) . . . . ?
C1 C6 C7 C8 1.7(6) . . . . ?
C6 C7 C8 C9 1.5(6) . . . . ?
C1 N1 C9 C8 3.0(5) . . . . ?
Er1 N1 C9 C8 175.9(3) . . . . ?
C1 N1 C9 C10 -173.8(3) . . . . ?
Er1 N1 C9 C10 -0.8(4) . . . . ?
C7 C8 C9 N1 -4.0(6) . . . . ?
C7 C8 C9 C10 172.5(4) . . . . ?
N3 N2 C10 C9 178.1(3) . . . . ?
Er1 N2 C10 C9 -8.8(4) . . . . ?
N1 C9 C10 N2 6.3(5) . . . . ?
C8 C9 C10 N2 -170.3(3) . . . . ?
Er1 O2 C11 N3 3.8(5) . . . . ?
Er1 O2 C11 C12 -178.1(2) . . . . ?
N2 N3 C11 O2 -2.0(4) . . . . ?
Er2 N3 C11 O2 -165.9(3) . . . . ?
N2 N3 C11 C12 179.9(3) . . . . ?
Er2 N3 C11 C12 16.0(4) . . . . ?
O3 N4 C12 C11 -179.7(3) . . . . ?
Er2 N4 C12 C11 -1.9(4) . . . . ?
O3 N4 C12 C13 0.6(5) . . . . ?
Er2 N4 C12 C13 178.5(2) . . . . ?
O2 C11 C12 N4 172.5(3) . . . . ?
N3 C11 C12 N4 -9.2(4) . . . . ?
O2 C11 C12 C13 -7.9(5) . . . . ?
N3 C11 C12 C13 170.4(3) . . . . ?
C19 C14 C15 C16 -0.8(8) . . . . ?
C14 C15 C16 C17 0.2(9) . . . . ?
C15 C16 C17 C18 0.6(8) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
C15 C14 C19 C18 0.7(6) . . . . ?
C15 C14 C19 C20 179.8(4) . . . . ?
C17 C18 C19 C14 0.1(6) . . . . ?
C17 C18 C19 C20 -178.9(4) . . . . ?
Er1 O4 C20 C21 2.8(5) . . . . ?
Er1 O4 C20 C19 -176.8(2) . . . . ?
C14 C19 C20 O4 1.6(5) . . . . ?
C18 C19 C20 O4 -179.4(3) . . . . ?
C14 C19 C20 C21 -178.0(4) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
O4 C20 C21 C22 6.1(5) . . . . ?
C19 C20 C21 C22 -174.4(3) . . . . ?
Er1 O5 C22 C21 -21.6(6) . . . . ?
Er1 O5 C22 C23 160.1(3) . . . . ?
C20 C21 C22 O5 2.9(6) . . . . ?
C20 C21 C22 C23 -178.9(3) . . . . ?
O5 C22 C23 C28 -150.5(4) . . . . ?
C21 C22 C23 C28 31.1(6) . . . . ?
O5 C22 C23 C24 28.5(5) . . . . ?
C21 C22 C23 C24 -149.9(4) . . . . ?
C28 C23 C24 C25 -0.2(7) . . . . ?
C22 C23 C24 C25 -179.2(4) . . . . ?
C23 C24 C25 C26 1.7(9) . . . . ?
C24 C25 C26 C27 -0.8(10) . . . . ?
C25 C26 C27 C28 -1.7(11) . . . . ?
C24 C23 C28 C27 -2.3(8) . . . . ?
C22 C23 C28 C27 176.7(5) . . . . ?
C26 C27 C28 C23 3.3(11) . . . . ?
C34 C29 C30 C31 1.5(7) . . . . ?
C29 C30 C31 C32 2.1(8) . . . . ?
C30 C31 C32 C33 -4.4(9) . . . . ?
C31 C32 C33 C34 3.0(8) . . . . ?
C32 C33 C34 C29 0.7(7) . . . . ?
C32 C33 C34 C35 179.0(4) . . . . ?
C30 C29 C34 C33 -2.8(6) . . . . ?
C30 C29 C34 C35 178.7(4) . . . . ?
Er2 O6 C35 C36 10.5(6) . . . . ?
Er2 O6 C35 C34 -173.1(3) . . . . ?
C33 C34 C35 O6 160.2(4) . . . . ?
C29 C34 C35 O6 -21.4(5) . . . . ?
C33 C34 C35 C36 -23.2(6) . . . . ?
C29 C34 C35 C36 155.2(4) . . . . ?
O6 C35 C36 C37 6.5(6) . . . . ?
C34 C35 C36 C37 -169.7(4) . . . . ?
Er2 O7 C37 C36 -19.4(5) . . . . ?
Er2 O7 C37 C38 160.9(2) . . . . ?
C35 C36 C37 O7 -2.7(6) . . . . ?
C35 C36 C37 C38 177.1(3) . . . . ?
O7 C37 C38 C39 -15.3(5) . . . . ?
C36 C37 C38 C39 164.9(3) . . . . ?
O7 C37 C38 C43 166.7(3) . . . . ?
C36 C37 C38 C43 -13.0(5) . . . . ?
C43 C38 C39 C40 1.2(5) . . . . ?
C37 C38 C39 C40 -176.9(3) . . . . ?
C38 C39 C40 C41 -0.2(6) . . . . ?
C39 C40 C41 C42 -0.8(6) . . . . ?
C40 C41 C42 C43 0.8(6) . . . . ?
C41 C42 C43 C38 0.3(6) . . . . ?
C39 C38 C43 C42 -1.2(5) . . . . ?
C37 C38 C43 C42 176.7(3) . . . . ?
C49 C44 C45 C46 1.1(7) . . . . ?
C44 C45 C46 C47 -1.3(8) . . . . ?
C45 C46 C47 C48 0.6(8) . . . . ?
C46 C47 C48 C49 0.4(8) . . . . ?
C45 C44 C49 C48 -0.2(6) . . . . ?
C45 C44 C49 C50 -180.0(4) . . . . ?
C47 C48 C49 C44 -0.5(7) . . . . ?
C47 C48 C49 C50 179.3(4) . . . . ?
Er2 O8 C50 C51 -20.6(5) . . . . ?
Er2 O8 C50 C49 157.8(2) . . . . ?
C44 C49 C50 O8 -22.5(5) . . . . ?
C48 C49 C50 O8 157.7(4) . . . . ?
C44 C49 C50 C51 156.0(4) . . . . ?
C48 C49 C50 C51 -23.8(6) . . . . ?
O8 C50 C51 C52 -5.8(6) . . . . ?
C49 C50 C51 C52 175.8(3) . . . . ?
Er2 O9 C52 C51 36.6(5) . . . . ?
Er2 O9 C52 C53 -143.5(2) . . . . ?
C50 C51 C52 O9 -2.3(6) . . . . ?
C50 C51 C52 C53 177.8(3) . . . . ?
O9 C52 C53 C58 -19.9(5) . . . . ?
C51 C52 C53 C58 160.0(4) . . . . ?
O9 C52 C53 C54 155.4(4) . . . . ?
C51 C52 C53 C54 -24.7(5) . . . . ?
C58 C53 C54 C55 0.2(6) . . . . ?
C52 C53 C54 C55 -175.1(4) . . . . ?
C53 C54 C55 C56 -0.5(7) . . . . ?
C54 C55 C56 C57 0.5(7) . . . . ?
C55 C56 C57 C58 -0.2(7) . . . . ?
C54 C53 C58 C57 0.1(6) . . . . ?
C52 C53 C58 C57 175.6(4) . . . . ?
C56 C57 C58 C53 -0.1(6) . . . . ?
C64 C59 C60 C61 0.5(7) . . . . ?
C59 C60 C61 C62 -0.8(7) . . . . ?
C60 C61 C62 C63 0.5(7) . . . . ?
C61 C62 C63 C64 0.1(6) . . . . ?
C62 C63 C64 C59 -0.5(6) . . . . ?
C62 C63 C64 C65 177.0(4) . . . . ?
C60 C59 C64 C63 0.2(6) . . . . ?
C60 C59 C64 C65 -177.5(4) . . . . ?
Er2 O10 C65 C66 -35.2(5) . . . . ?
Er2 O10 C65 C64 143.5(2) . . . . ?
C63 C64 C65 O10 164.7(3) . . . . ?
C59 C64 C65 O10 -17.7(5) . . . . ?
C63 C64 C65 C66 -16.6(5) . . . . ?
C59 C64 C65 C66 161.0(3) . . . . ?
O10 C65 C66 C67 -5.3(6) . . . . ?
C64 C65 C66 C67 176.1(3) . . . . ?
Er2 O11 C67 C66 26.7(5) . . . . ?
Er2 O11 C67 C68 -157.4(4) . . . . ?
Er2 O11 C67 C68' -151.7(4) . . . . ?
C65 C66 C67 O11 8.8(6) . . . . ?
C65 C66 C67 C68 -166.7(5) . . . . ?
C65 C66 C67 C68' -172.8(4) . . . . ?
O11 C67 C68 C69 175.7(4) . . . . ?
C66 C67 C68 C69 -8.4(7) . . . . ?
O11 C67 C68 C73 -4.5(6) . . . . ?
C66 C67 C68 C73 171.4(4) . . . . ?
C73 C68 C69 C70 0.0 . . . . ?
C67 C68 C69 C70 179.8(7) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C68 0.0 . . . . ?
C69 C68 C73 C72 0.0 . . . . ?
C67 C68 C73 C72 -179.8(7) . . . . ?
O11 C67 C68' C69' 149.8(4) . . . . ?
C66 C67 C68' C69' -28.7(6) . . . . ?
O11 C67 C68' C73' -30.8(6) . . . . ?
C66 C67 C68' C73' 150.7(4) . . . . ?
C73' C68' C69' C70' 0.0 . . . . ?
C67 C68' C69' C70' 179.4(7) . . . . ?
C68' C69' C70' C71' 0.0 . . . . ?
C69' C70' C71' C72' 0.0 . . . . ?
C70' C71' C72' C73' 0.0 . . . . ?
C71' C72' C73' C68' 0.0 . . . . ?
C69' C68' C73' C72' 0.0 . . . . ?
C67 C68' C73' C72' -179.5(6) . . . . ?
Er1 O12 C74 N5 178.2(2) . . . . ?
C76 N5 C74 O12 -176.8(4) . . . . ?
C75 N5 C74 O12 0.0(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C74 H74 O1 0.95 2.59 3.092(4) 113.7 3_567
C10 H10 O10 0.95 2.22 3.119(4) 157.0 .
C3 H3A O2 0.95 2.44 3.132(4) 129.1 3_567
O3 H3 O6 0.84 1.99 2.654(4) 135.1 .

_refine_diff_density_max         2.330
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.117



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

data_6
_database_code_depnum_ccdc_archive 'CCDC 1486224'
_audit_update_record             
;
2016-11-04 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2016-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C152 H122 Lu4 N10 O24'
_chemical_formula_sum            'C152 H122 Lu4 N10 O24'
_chemical_formula_weight         3172.47
_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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.491(3)
_cell_length_b                   18.468(3)
_cell_length_c                   27.301(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.641(4)
_cell_angle_gamma                90
_cell_volume                     6637(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8688
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    3.025
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3160
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            54639
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         3.035
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 50.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9957
	          2theta: -15.0342
scan:
	Number of images: 300
	           Slice: -105.0000 - 45.0000
	     Image width: 0.5000
	        Exp time: 50.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9957
	          2theta: -15.0342
scan:
	Number of images: 200
	           Slice: -105.0000 - -5.0000
	     Image width: 0.5000
	        Exp time: 50.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9957
	          2theta: -15.0342
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.020297
_diffrn_orient_matrix_UB_12      -0.013838
_diffrn_orient_matrix_UB_13      0.071881
_diffrn_orient_matrix_UB_21      0.052135
_diffrn_orient_matrix_UB_22      -0.004913
_diffrn_orient_matrix_UB_23      0.013776
_diffrn_orient_matrix_UB_31      -0.000748
_diffrn_orient_matrix_UB_32      0.034366
_diffrn_orient_matrix_UB_33      0.015086
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8651
_reflns_number_total             11662
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         4.301
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         11662
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.185
_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)+(0.0904P)²+79.1991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.2145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C69(H69),
  C70(H70), C71(H71), C72(H72), C73(H73), C74(H74)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C)
3.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.53640(4) 0.04580(3) 0.44462(2) 0.03273(17) Uani 1 1 d . . . . .
Lu2 Lu 0.54792(4) 0.17261(3) 0.25043(2) 0.03846(18) Uani 1 1 d . . . . .
O1 O 0.5169(6) 0.0640(4) 0.5269(3) 0.0356(18) Uani 1 1 d . . . . .
O2 O 0.5668(6) -0.0014(4) 0.3719(3) 0.0380(19) Uani 1 1 d . . . . .
O3 O 0.6062(8) 0.0078(5) 0.2095(4) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.6303 0.0382 0.1924 0.084 Uiso 1 1 calc GR . . . .
O4 O 0.6656(6) 0.1232(4) 0.4579(3) 0.040(2) Uani 1 1 d . . . . .
O5 O 0.6769(6) -0.0198(4) 0.4769(3) 0.0358(18) Uani 1 1 d . . . . .
O6 O 0.4144(6) 0.2394(5) 0.2595(3) 0.041(2) Uani 1 1 d . . . . .
O7 O 0.4050(7) 0.1216(5) 0.2011(3) 0.049(2) Uani 1 1 d . . . . .
O8 O 0.5645(7) 0.2755(5) 0.2083(3) 0.042(2) Uani 1 1 d . . . . .
O9 O 0.5857(8) 0.1395(5) 0.1754(3) 0.053(2) Uani 1 1 d . . . . .
O10 O 0.7201(7) 0.1711(5) 0.2647(4) 0.053(2) Uani 1 1 d . . . . .
O11 O 0.6071(7) 0.2497(5) 0.3152(3) 0.045(2) Uani 1 1 d . . . . .
O12 O 0.3673(6) 0.0394(5) 0.4047(3) 0.042(2) Uani 1 1 d . . . . .
N1 N 0.4682(7) 0.1649(5) 0.4568(4) 0.035(2) Uani 1 1 d . . . . .
N2 N 0.5032(7) 0.1271(5) 0.3693(4) 0.032(2) Uani 1 1 d . . . . .
N3 N 0.5241(8) 0.1029(6) 0.3246(4) 0.037(2) Uani 1 1 d . . . . .
N4 N 0.5849(8) 0.0412(6) 0.2508(4) 0.041(2) Uani 1 1 d . . . . .
N5 N 0.2054(8) 0.0063(7) 0.3702(4) 0.046(3) Uani 1 1 d . . . . .
C1 C 0.4674(9) 0.1844(7) 0.5044(5) 0.037(3) Uani 1 1 d . . . . .
C2 C 0.4961(9) 0.1288(7) 0.5422(5) 0.040(3) Uani 1 1 d . . . . .
C3 C 0.4966(10) 0.1481(7) 0.5905(5) 0.044(3) Uani 1 1 d . . . . .
H3A H 0.5158 0.1130 0.6163 0.053 Uiso 1 1 calc R . . . .
C4 C 0.4697(10) 0.2180(7) 0.6034(5) 0.044(3) Uani 1 1 d . . . . .
H4 H 0.4711 0.2289 0.6376 0.053 Uiso 1 1 calc R . . . .
C5 C 0.4414(11) 0.2712(7) 0.5675(5) 0.049(3) Uani 1 1 d . . . . .
H5 H 0.4247 0.3185 0.5769 0.059 Uiso 1 1 calc R . . . .
C6 C 0.4375(10) 0.2539(7) 0.5163(5) 0.042(3) Uani 1 1 d . . . . .
C7 C 0.4073(10) 0.3024(8) 0.4761(5) 0.046(3) Uani 1 1 d . . . . .
H7 H 0.3847 0.3496 0.4824 0.055 Uiso 1 1 calc R . . . .
C8 C 0.4102(11) 0.2824(7) 0.4278(5) 0.047(3) Uani 1 1 d . . . . .
H8 H 0.3907 0.3151 0.4005 0.056 Uiso 1 1 calc R . . . .
C9 C 0.4432(9) 0.2112(7) 0.4201(5) 0.038(3) Uani 1 1 d . . . . .
C10 C 0.4592(9) 0.1878(7) 0.3708(5) 0.041(3) Uani 1 1 d . . . . .
H10 H 0.4378 0.2167 0.3416 0.050 Uiso 1 1 calc R . . . .
C11 C 0.5590(9) 0.0352(6) 0.3321(5) 0.037(3) Uani 1 1 d . . . . .
C12 C 0.5823(9) -0.0023(7) 0.2873(5) 0.041(3) Uani 1 1 d . . . . .
C13 C 0.6037(10) -0.0807(7) 0.2875(5) 0.041(3) Uani 1 1 d . . . . .
H13A H 0.5468 -0.1057 0.2655 0.062 Uiso 1 1 calc GR . . . .
H13B H 0.6126 -0.0995 0.3217 0.062 Uiso 1 1 calc GR . . . .
H13C H 0.6659 -0.0889 0.2753 0.062 Uiso 1 1 calc GR . . . .
C14 C 0.7725(12) 0.2531(8) 0.4611(6) 0.062(4) Uani 1 1 d . . . . .
H14 H 0.7234 0.2432 0.4312 0.074 Uiso 1 1 calc R . . . .
C15 C 0.8138(13) 0.3213(8) 0.4684(7) 0.073(5) Uani 1 1 d . . . . .
H15 H 0.7971 0.3572 0.4431 0.087 Uiso 1 1 calc R . . . .
C16 C 0.8793(16) 0.3362(9) 0.5128(8) 0.094(7) Uani 1 1 d . . . . .
H16 H 0.9071 0.3836 0.5183 0.113 Uiso 1 1 calc R . . . .
C17 C 0.9060(16) 0.2860(9) 0.5493(7) 0.090(7) Uani 1 1 d . . . . .
H17 H 0.9503 0.2979 0.5803 0.108 Uiso 1 1 calc R . . . .
C18 C 0.8663(13) 0.2154(8) 0.5402(7) 0.067(5) Uani 1 1 d . . . . .
H18 H 0.8857 0.1789 0.5649 0.081 Uiso 1 1 calc R . . . .
C19 C 0.8002(10) 0.1990(7) 0.4959(5) 0.043(3) Uani 1 1 d . . . . .
C20 C 0.7546(10) 0.1267(7) 0.4855(5) 0.040(3) Uani 1 1 d . . . . .
C21 C 0.8093(9) 0.0627(7) 0.5049(5) 0.040(3) Uani 1 1 d . . . . .
H21 H 0.8770 0.0681 0.5238 0.049 Uiso 1 1 calc R . . . .
C22 C 0.7694(9) -0.0068(7) 0.4978(4) 0.035(3) Uani 1 1 d . . . . .
C23 C 0.8374(9) -0.0707(7) 0.5161(4) 0.037(3) Uani 1 1 d . . . . .
C24 C 0.9375(11) -0.0656(8) 0.5390(5) 0.050(3) Uani 1 1 d . . . . .
H24 H 0.9686 -0.0193 0.5448 0.060 Uiso 1 1 calc R . . . .
C25 C 0.9949(11) -0.1280(9) 0.5539(6) 0.061(4) Uani 1 1 d . . . . .
H25 H 1.0652 -0.1234 0.5689 0.074 Uiso 1 1 calc R . . . .
C26 C 0.9522(10) -0.1955(8) 0.5474(6) 0.058(4) Uani 1 1 d . . . . .
H26 H 0.9916 -0.2378 0.5572 0.070 Uiso 1 1 calc R . . . .
C27 C 0.8477(12) -0.1997(8) 0.5258(7) 0.065(4) Uani 1 1 d . . . . .
H27 H 0.8152 -0.2456 0.5225 0.078 Uiso 1 1 calc R . . . .
C28 C 0.7918(11) -0.1392(7) 0.5093(6) 0.050(3) Uani 1 1 d . . . . .
H28 H 0.7221 -0.1437 0.4933 0.059 Uiso 1 1 calc R . . . .
C29 C 0.3603(12) 0.3786(8) 0.2718(5) 0.056(4) Uani 1 1 d . . . . .
H29 H 0.4232 0.3603 0.2904 0.067 Uiso 1 1 calc R . . . .
C30 C 0.3288(12) 0.4495(9) 0.2810(5) 0.062(4) Uani 1 1 d . . . . .
H30 H 0.3708 0.4795 0.3052 0.075 Uiso 1 1 calc R . . . .
C31 C 0.2351(13) 0.4748(9) 0.2539(5) 0.061(4) Uani 1 1 d . . . . .
H31 H 0.2121 0.5218 0.2603 0.073 Uiso 1 1 calc R . . . .
C32 C 0.1777(10) 0.4322(9) 0.2189(5) 0.052(4) Uani 1 1 d . . . . .
H32 H 0.1146 0.4502 0.2004 0.062 Uiso 1 1 calc R . . . .
C33 C 0.2075(10) 0.3637(8) 0.2091(5) 0.048(3) Uani 1 1 d . . . . .
H33 H 0.1651 0.3352 0.1840 0.057 Uiso 1 1 calc R . . . .
C34 C 0.2988(10) 0.3358(7) 0.2354(4) 0.042(3) Uani 1 1 d . . . . .
C35 C 0.3391(10) 0.2633(7) 0.2261(4) 0.038(3) Uani 1 1 d . . . . .
C36 C 0.2978(10) 0.2236(8) 0.1824(5) 0.049(3) Uani 1 1 d . . . . .
H36 H 0.2470 0.2460 0.1574 0.059 Uiso 1 1 calc R . . . .
C37 C 0.3271(11) 0.1537(8) 0.1740(5) 0.049(3) Uani 1 1 d . . . . .
C38 C 0.2673(12) 0.1088(9) 0.1306(6) 0.058(4) Uani 1 1 d . . . . .
C39 C 0.1895(16) 0.1371(13) 0.0952(9) 0.108(9) Uani 1 1 d . . . . .
H39 H 0.1698 0.1862 0.0973 0.130 Uiso 1 1 calc R . . . .
C40 C 0.1383(19) 0.0929(16) 0.0554(9) 0.132(11) Uani 1 1 d . . . . .
H40 H 0.0866 0.1129 0.0296 0.158 Uiso 1 1 calc R . . . .
C41 C 0.1633(17) 0.0214(13) 0.0542(8) 0.094(7) Uani 1 1 d . . . . .
H41 H 0.1270 -0.0090 0.0283 0.113 Uiso 1 1 calc R . . . .
C42 C 0.2381(16) -0.0056(11) 0.0891(6) 0.078(5) Uani 1 1 d . . . . .
H42 H 0.2558 -0.0552 0.0878 0.094 Uiso 1 1 calc R . . . .
C43 C 0.2898(16) 0.0370(9) 0.1267(6) 0.072(5) Uani 1 1 d . . . . .
H43 H 0.3433 0.0163 0.1511 0.086 Uiso 1 1 calc R . . . .
C44 C 0.6111(10) 0.4202(7) 0.2078(5) 0.040(3) Uani 1 1 d . . . . .
H44 H 0.5911 0.4006 0.2363 0.048 Uiso 1 1 calc R . . . .
C45 C 0.6306(11) 0.4926(7) 0.2052(5) 0.049(3) Uani 1 1 d . . . . .
H45 H 0.6238 0.5232 0.2322 0.059 Uiso 1 1 calc R . . . .
C46 C 0.6592(11) 0.5217(8) 0.1649(5) 0.048(3) Uani 1 1 d . . . . .
H46 H 0.6739 0.5720 0.1647 0.057 Uiso 1 1 calc R . . . .
C47 C 0.6674(10) 0.4811(8) 0.1255(5) 0.049(3) Uani 1 1 d . . . . .
H47 H 0.6862 0.5024 0.0972 0.058 Uiso 1 1 calc R . . . .
C48 C 0.6476(9) 0.4065(7) 0.1266(5) 0.039(3) Uani 1 1 d . . . . .
H48 H 0.6526 0.3771 0.0987 0.047 Uiso 1 1 calc R . . . .
C49 C 0.6209(9) 0.3756(7) 0.1679(4) 0.038(3) Uani 1 1 d . . . . .
C50 C 0.6034(10) 0.2954(7) 0.1730(5) 0.040(3) Uani 1 1 d . . . . .
C51 C 0.6322(11) 0.2461(7) 0.1388(5) 0.043(3) Uani 1 1 d . . . . .
H51 H 0.6623 0.2653 0.1132 0.052 Uiso 1 1 calc R . . . .
C52 C 0.6192(11) 0.1717(8) 0.1402(5) 0.047(3) Uani 1 1 d . . . . .
C53 C 0.6325(12) 0.1252(7) 0.0982(5) 0.052(3) Uani 1 1 d . . . . .
C54 C 0.5786(12) 0.0585(8) 0.0905(6) 0.052(3) Uani 1 1 d . . . . .
H54 H 0.5342 0.0452 0.1117 0.063 Uiso 1 1 calc R . . . .
C55 C 0.5909(13) 0.0137(9) 0.0527(7) 0.068(4) Uani 1 1 d . . . . .
H55 H 0.5554 -0.0310 0.0478 0.081 Uiso 1 1 calc R . . . .
C56 C 0.6556(14) 0.0331(9) 0.0207(6) 0.065(4) Uani 1 1 d . . . . .
H56 H 0.6661 0.0008 -0.0048 0.078 Uiso 1 1 calc R . . . .
C57 C 0.7022(15) 0.0979(9) 0.0267(6) 0.069(5) Uani 1 1 d . . . . .
H57 H 0.7423 0.1126 0.0039 0.083 Uiso 1 1 calc R . . . .
C58 C 0.6924(13) 0.1440(8) 0.0663(6) 0.059(4) Uani 1 1 d . . . . .
H58 H 0.7280 0.1888 0.0708 0.071 Uiso 1 1 calc R . . . .
C59 C 0.8946(15) 0.1657(10) 0.2265(7) 0.072(5) Uani 1 1 d . . . . .
H59 H 0.8345 0.1431 0.2083 0.086 Uiso 1 1 calc R . . . .
C60 C 0.9854(14) 0.1518(11) 0.2114(8) 0.079(6) Uani 1 1 d . . . . .
H60 H 0.9895 0.1202 0.1844 0.094 Uiso 1 1 calc R . . . .
C61 C 1.0692(15) 0.1881(12) 0.2394(8) 0.083(5) Uani 1 1 d . U . . .
H61 H 1.1328 0.1808 0.2306 0.100 Uiso 1 1 calc R . . . .
C62 C 1.0668(16) 0.2332(12) 0.2782(8) 0.085(6) Uani 1 1 d . U . . .
H62 H 1.1263 0.2570 0.2959 0.102 Uiso 1 1 calc R . . . .
C63 C 0.9779(12) 0.2426(10) 0.2903(8) 0.076(5) Uani 1 1 d . . . . .
H63 H 0.9754 0.2737 0.3178 0.092 Uiso 1 1 calc R . . . .
C64 C 0.8869(12) 0.2095(9) 0.2653(7) 0.063(4) Uani 1 1 d . . . . .
C65 C 0.7856(12) 0.2222(9) 0.2779(6) 0.060(4) Uani 1 1 d . . . . .
C66 C 0.7678(11) 0.2830(8) 0.3036(5) 0.052(4) Uani 1 1 d . . . . .
H66 H 0.8192 0.3190 0.3106 0.063 Uiso 1 1 calc R . . . .
C67 C 0.6775(9) 0.2948(8) 0.3203(5) 0.041(3) Uani 1 1 d . . . . .
C68 C 0.6607(10) 0.3643(7) 0.3458(5) 0.043(3) Uani 1 1 d . . . . .
C69 C 0.7069(14) 0.4283(9) 0.3370(6) 0.069(5) Uani 1 1 d . . . . .
H69 H 0.7560 0.4287 0.3168 0.083 Uiso 1 1 calc R . . . .
C70 C 0.6803(16) 0.4928(10) 0.3583(8) 0.081(5) Uani 1 1 d . . . . .
H70 H 0.7101 0.5374 0.3518 0.098 Uiso 1 1 calc R . . . .
C71 C 0.6114(14) 0.4913(9) 0.3885(7) 0.066(4) Uani 1 1 d . . . . .
H71 H 0.5942 0.5353 0.4027 0.079 Uiso 1 1 calc R . . . .
C72 C 0.5672(13) 0.4288(9) 0.3988(6) 0.059(4) Uani 1 1 d . . . . .
H72 H 0.5216 0.4282 0.4208 0.071 Uiso 1 1 calc R . . . .
C73 C 0.5912(11) 0.3644(8) 0.3757(6) 0.054(4) Uani 1 1 d . . . . .
H73 H 0.5584 0.3205 0.3810 0.065 Uiso 1 1 calc R . . . .
C74 C 0.2997(10) -0.0066(8) 0.3968(5) 0.042(3) Uani 1 1 d . . . . .
H74 H 0.3151 -0.0537 0.4103 0.051 Uiso 1 1 calc R . . . .
C75 C 0.1292(11) -0.0497(8) 0.3598(6) 0.056(4) Uani 1 1 d . . . . .
H75A H 0.1123 -0.0597 0.3237 0.084 Uiso 1 1 calc GR . . . .
H75B H 0.0681 -0.0335 0.3705 0.084 Uiso 1 1 calc GR . . . .
H75C H 0.1554 -0.0938 0.3781 0.084 Uiso 1 1 calc GR . . . .
C76 C 0.1771(11) 0.0779(8) 0.3492(6) 0.056(4) Uani 1 1 d . . . . .
H76A H 0.2363 0.1101 0.3570 0.083 Uiso 1 1 calc GR . . . .
H76B H 0.1226 0.0977 0.3637 0.083 Uiso 1 1 calc GR . . . .
H76C H 0.1536 0.0741 0.3127 0.083 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 Lu1 3.7777(11) 3_656 ?
Lu1 O1 2.341(8) 3_656 ?
Lu1 O1 2.342(8) . ?
Lu1 O2 2.286(9) . ?
Lu1 O4 2.222(8) . ?
Lu1 O5 2.260(8) . ?
Lu1 O12 2.307(8) . ?
Lu1 N1 2.435(10) . ?
Lu1 N2 2.506(9) . ?
Lu2 O6 2.242(8) . ?
Lu2 O7 2.298(9) . ?
Lu2 O8 2.258(8) . ?
Lu2 O9 2.300(9) . ?
Lu2 O10 2.270(10) . ?
Lu2 O11 2.274(9) . ?
Lu2 N3 2.479(10) . ?
Lu2 N4 2.477(10) . ?
O1 Lu1 2.341(8) 3_656 ?
O1 C2 1.318(15) . ?
O2 C11 1.263(14) . ?
O3 H3 0.8400 . ?
O3 N4 1.371(14) . ?
O4 C20 1.272(15) . ?
O5 C22 1.276(14) . ?
O6 C35 1.286(15) . ?
O7 C37 1.290(16) . ?
O8 C50 1.250(15) . ?
O9 C52 1.292(16) . ?
O10 C65 1.288(19) . ?
O11 C67 1.249(15) . ?
O12 C74 1.229(16) . ?
N1 C1 1.350(16) . ?
N1 C9 1.305(15) . ?
N2 N3 1.386(14) . ?
N2 C10 1.274(16) . ?
N3 C11 1.336(15) . ?
N4 C12 1.287(16) . ?
N5 C74 1.341(16) . ?
N5 C75 1.441(18) . ?
N5 C76 1.460(19) . ?
C1 C2 1.446(17) . ?
C1 C6 1.405(18) . ?
C2 C3 1.365(18) . ?
C3 H3A 0.9500 . ?
C3 C4 1.407(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.425(19) . ?
C6 C7 1.406(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.417(18) . ?
C9 C10 1.472(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.497(19) . ?
C12 C13 1.477(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.37(2) . ?
C14 C19 1.373(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.36(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.35(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.41(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(19) . ?
C19 C20 1.472(17) . ?
C20 C21 1.432(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(18) . ?
C22 C23 1.510(17) . ?
C23 C24 1.361(18) . ?
C23 C28 1.402(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.40(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.37(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.41(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.37(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.42(2) . ?
C29 C34 1.393(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.40(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.34(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.37(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(18) . ?
C34 C35 1.488(18) . ?
C35 C36 1.407(19) . ?
C36 H36 0.9500 . ?
C36 C37 1.38(2) . ?
C37 C38 1.52(2) . ?
C38 C39 1.37(2) . ?
C38 C43 1.37(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.41(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.36(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.32(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.36(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.367(19) . ?
C44 C49 1.394(17) . ?
C45 H45 0.9500 . ?
C45 C46 1.354(19) . ?
C46 H46 0.9500 . ?
C46 C47 1.34(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.406(19) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(17) . ?
C49 C50 1.510(17) . ?
C50 C51 1.419(18) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(18) . ?
C52 C53 1.475(19) . ?
C53 C54 1.42(2) . ?
C53 C58 1.36(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.36(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.41(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.35(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.41(2) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.40(2) . ?
C59 C64 1.36(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.39(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.35(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.32(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.41(2) . ?
C64 C65 1.50(2) . ?
C65 C66 1.37(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.407(19) . ?
C67 C68 1.50(2) . ?
C68 C69 1.38(2) . ?
C68 C73 1.37(2) . ?
C69 H69 0.9500 . ?
C69 C70 1.41(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.37(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.36(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.41(2) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu1 Lu1 36.22(19) . 3_656 ?
O1 Lu1 Lu1 36.2(2) 3_656 3_656 ?
O1 Lu1 O1 72.5(3) 3_656 . ?
O1 Lu1 N1 67.3(3) . . ?
O1 Lu1 N1 125.8(3) 3_656 . ?
O1 Lu1 N2 131.5(3) . . ?
O1 Lu1 N2 141.2(3) 3_656 . ?
O2 Lu1 Lu1 130.7(2) . 3_656 ?
O2 Lu1 O1 94.9(3) . 3_656 ?
O2 Lu1 O1 165.2(3) . . ?
O2 Lu1 O12 85.2(3) . . ?
O2 Lu1 N1 127.4(3) . . ?
O2 Lu1 N2 63.2(3) . . ?
O4 Lu1 Lu1 119.3(2) . 3_656 ?
O4 Lu1 O1 90.0(3) . . ?
O4 Lu1 O1 142.2(3) . 3_656 ?
O4 Lu1 O2 96.0(3) . . ?
O4 Lu1 O5 73.7(3) . . ?
O4 Lu1 O12 140.4(3) . . ?
O4 Lu1 N1 72.7(3) . . ?
O4 Lu1 N2 75.0(3) . . ?
O5 Lu1 Lu1 77.9(2) . 3_656 ?
O5 Lu1 O1 72.4(3) . 3_656 ?
O5 Lu1 O1 87.9(3) . . ?
O5 Lu1 O2 80.8(3) . . ?
O5 Lu1 O12 144.6(3) . . ?
O5 Lu1 N1 137.8(3) . . ?
O5 Lu1 N2 128.7(3) . . ?
O12 Lu1 Lu1 87.2(2) . 3_656 ?
O12 Lu1 O1 76.6(3) . 3_656 ?
O12 Lu1 O1 98.8(3) . . ?
O12 Lu1 N1 75.3(3) . . ?
O12 Lu1 N2 70.3(3) . . ?
N1 Lu1 Lu1 97.1(2) . 3_656 ?
N1 Lu1 N2 64.3(3) . . ?
N2 Lu1 Lu1 153.4(2) . 3_656 ?
O6 Lu2 O7 72.5(3) . . ?
O6 Lu2 O8 76.4(3) . . ?
O6 Lu2 O9 125.8(3) . . ?
O6 Lu2 O10 143.6(3) . . ?
O6 Lu2 O11 73.9(3) . . ?
O6 Lu2 N3 86.8(3) . . ?
O6 Lu2 N4 134.8(3) . . ?
O7 Lu2 O9 71.9(4) . . ?
O7 Lu2 N3 91.4(3) . . ?
O7 Lu2 N4 75.1(3) . . ?
O8 Lu2 O7 102.2(3) . . ?
O8 Lu2 O9 72.8(3) . . ?
O8 Lu2 O10 83.5(3) . . ?
O8 Lu2 O11 79.2(3) . . ?
O8 Lu2 N3 153.9(3) . . ?
O8 Lu2 N4 141.7(3) . . ?
O9 Lu2 N3 133.1(3) . . ?
O9 Lu2 N4 70.1(3) . . ?
O10 Lu2 O7 142.3(4) . . ?
O10 Lu2 O9 74.5(4) . . ?
O10 Lu2 O11 72.7(4) . . ?
O10 Lu2 N3 99.4(3) . . ?
O10 Lu2 N4 77.9(4) . . ?
O11 Lu2 O7 145.0(3) . . ?
O11 Lu2 O9 138.7(3) . . ?
O11 Lu2 N3 77.1(3) . . ?
O11 Lu2 N4 125.0(3) . . ?
N4 Lu2 N3 63.2(3) . . ?
Lu1 O1 Lu1 107.5(3) 3_656 . ?
C2 O1 Lu1 125.4(7) . 3_656 ?
C2 O1 Lu1 120.7(7) . . ?
C11 O2 Lu1 123.1(8) . . ?
N4 O3 H3 109.5 . . ?
C20 O4 Lu1 137.3(8) . . ?
C22 O5 Lu1 136.7(8) . . ?
C35 O6 Lu2 129.8(8) . . ?
C37 O7 Lu2 128.4(8) . . ?
C50 O8 Lu2 138.2(8) . . ?
C52 O9 Lu2 136.1(9) . . ?
C65 O10 Lu2 130.7(10) . . ?
C67 O11 Lu2 129.3(8) . . ?
C74 O12 Lu1 137.5(8) . . ?
C1 N1 Lu1 117.0(7) . . ?
C9 N1 Lu1 122.0(8) . . ?
C9 N1 C1 120.6(11) . . ?
N3 N2 Lu1 119.7(7) . . ?
C10 N2 Lu1 120.1(8) . . ?
C10 N2 N3 120.0(10) . . ?
N2 N3 Lu2 129.7(7) . . ?
C11 N3 Lu2 120.5(8) . . ?
C11 N3 N2 107.4(9) . . ?
O3 N4 Lu2 121.0(7) . . ?
C12 N4 Lu2 125.1(9) . . ?
C12 N4 O3 113.8(10) . . ?
C74 N5 C75 122.1(13) . . ?
C74 N5 C76 120.6(12) . . ?
C75 N5 C76 117.3(11) . . ?
N1 C1 C2 116.2(11) . . ?
N1 C1 C6 121.9(11) . . ?
C6 C1 C2 121.9(11) . . ?
O1 C2 C1 117.4(11) . . ?
O1 C2 C3 125.9(11) . . ?
C3 C2 C1 116.7(12) . . ?
C2 C3 H3A 118.9 . . ?
C2 C3 C4 122.3(12) . . ?
C4 C3 H3A 118.9 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(12) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.7(12) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 118.8(12) . . ?
C1 C6 C7 116.9(12) . . ?
C7 C6 C5 124.3(12) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(12) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 121.1 . . ?
C7 C8 C9 117.8(12) . . ?
C9 C8 H8 121.1 . . ?
N1 C9 C8 122.1(12) . . ?
N1 C9 C10 116.4(11) . . ?
C8 C9 C10 121.4(11) . . ?
N2 C10 C9 116.8(11) . . ?
N2 C10 H10 121.6 . . ?
C9 C10 H10 121.6 . . ?
O2 C11 N3 126.3(12) . . ?
O2 C11 C12 117.6(10) . . ?
N3 C11 C12 115.9(10) . . ?
N4 C12 C11 113.0(11) . . ?
N4 C12 C13 125.2(12) . . ?
C13 C12 C11 121.8(11) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14 119.1 . . ?
C19 C14 H14 119.1 . . ?
C19 C14 C15 121.8(14) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(15) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.2(15) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.4(15) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(14) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C20 119.3(12) . . ?
C18 C19 C14 118.4(13) . . ?
C18 C19 C20 122.3(12) . . ?
O4 C20 C19 117.4(11) . . ?
O4 C20 C21 121.4(11) . . ?
C21 C20 C19 121.2(11) . . ?
C20 C21 H21 118.0 . . ?
C22 C21 C20 123.9(11) . . ?
C22 C21 H21 118.0 . . ?
O5 C22 C21 123.2(11) . . ?
O5 C22 C23 117.7(11) . . ?
C21 C22 C23 119.1(11) . . ?
C24 C23 C22 124.6(12) . . ?
C24 C23 C28 119.0(12) . . ?
C28 C23 C22 116.4(11) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(14) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(13) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 121.3 . . ?
C25 C26 C27 117.4(13) . . ?
C27 C26 H26 121.3 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.5(15) . . ?
C28 C27 H27 119.2 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0(13) . . ?
C27 C28 H28 120.0 . . ?
C30 C29 H29 120.2 . . ?
C34 C29 H29 120.2 . . ?
C34 C29 C30 119.7(13) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(14) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(15) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 122.0(13) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(14) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C35 116.7(12) . . ?
C33 C34 C29 119.0(13) . . ?
C33 C34 C35 124.3(13) . . ?
O6 C35 C34 116.7(11) . . ?
O6 C35 C36 121.8(11) . . ?
C36 C35 C34 121.5(11) . . ?
C35 C36 H36 118.2 . . ?
C37 C36 C35 123.6(12) . . ?
C37 C36 H36 118.2 . . ?
O7 C37 C36 124.0(13) . . ?
O7 C37 C38 115.0(12) . . ?
C36 C37 C38 121.0(13) . . ?
C39 C38 C37 122.4(15) . . ?
C39 C38 C43 117.7(16) . . ?
C43 C38 C37 119.9(14) . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 120(2) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 120(2) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(18) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 121(2) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 H43 118.9 . . ?
C42 C43 C38 122.2(18) . . ?
C42 C43 H43 118.9 . . ?
C45 C44 H44 120.5 . . ?
C45 C44 C49 119.1(12) . . ?
C49 C44 H44 120.5 . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.5(13) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.3(14) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.0(13) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.4(12) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 C50 117.7(11) . . ?
C48 C49 C44 118.7(12) . . ?
C48 C49 C50 123.6(11) . . ?
O8 C50 C49 117.4(11) . . ?
O8 C50 C51 122.7(12) . . ?
C51 C50 C49 119.9(11) . . ?
C50 C51 H51 117.9 . . ?
C52 C51 C50 124.3(12) . . ?
C52 C51 H51 117.9 . . ?
O9 C52 C51 123.0(12) . . ?
O9 C52 C53 115.5(12) . . ?
C51 C52 C53 121.2(12) . . ?
C54 C53 C52 118.3(13) . . ?
C58 C53 C52 122.7(13) . . ?
C58 C53 C54 119.0(14) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(15) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.8(16) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 120.5 . . ?
C57 C56 C55 119.0(16) . . ?
C57 C56 H56 120.5 . . ?
C56 C57 H57 119.5 . . ?
C56 C57 C58 121.0(15) . . ?
C58 C57 H57 119.5 . . ?
C53 C58 C57 120.5(14) . . ?
C53 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C60 C59 H59 117.9 . . ?
C64 C59 H59 117.9 . . ?
C64 C59 C60 124(2) . . ?
C59 C60 H60 123.0 . . ?
C61 C60 C59 114(2) . . ?
C61 C60 H60 123.0 . . ?
C60 C61 H61 117.6 . . ?
C62 C61 C60 125(2) . . ?
C62 C61 H61 117.6 . . ?
C61 C62 H62 121.5 . . ?
C63 C62 C61 117(2) . . ?
C63 C62 H62 121.5 . . ?
C62 C63 H63 117.9 . . ?
C62 C63 C64 124(2) . . ?
C64 C63 H63 117.9 . . ?
C59 C64 C63 115.5(16) . . ?
C59 C64 C65 120.1(17) . . ?
C63 C64 C65 124.3(18) . . ?
O10 C65 C64 115.2(15) . . ?
O10 C65 C66 123.7(15) . . ?
C66 C65 C64 121.0(15) . . ?
C65 C66 H66 118.2 . . ?
C65 C66 C67 123.5(14) . . ?
C67 C66 H66 118.2 . . ?
O11 C67 C66 123.5(14) . . ?
O11 C67 C68 115.7(11) . . ?
C66 C67 C68 120.8(12) . . ?
C69 C68 C67 122.0(13) . . ?
C73 C68 C67 118.1(12) . . ?
C73 C68 C69 119.7(15) . . ?
C68 C69 H69 120.4 . . ?
C68 C69 C70 119.2(17) . . ?
C70 C69 H69 120.4 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0(17) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 119.1 . . ?
C72 C71 C70 121.8(17) . . ?
C72 C71 H71 119.1 . . ?
C71 C72 H72 121.0 . . ?
C71 C72 C73 118.0(16) . . ?
C73 C72 H72 121.0 . . ?
C68 C73 C72 121.3(14) . . ?
C68 C73 H73 119.4 . . ?
C72 C73 H73 119.4 . . ?
O12 C74 N5 123.5(12) . . ?
O12 C74 H74 118.3 . . ?
N5 C74 H74 118.3 . . ?
N5 C75 H75A 109.5 . . ?
N5 C75 H75B 109.5 . . ?
N5 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N5 C76 H76A 109.5 . . ?
N5 C76 H76B 109.5 . . ?
N5 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O9 0.84 1.99 2.596(13) 128.6 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 O1 C2 C1 -137.3(9) 3_656 . . . ?
Lu1 O1 C2 C1 11.2(14) . . . . ?
Lu1 O1 C2 C3 41.1(16) 3_656 . . . ?
Lu1 O1 C2 C3 -170.5(10) . . . . ?
Lu1 O2 C11 N3 -6.4(17) . . . . ?
Lu1 O2 C11 C12 179.3(8) . . . . ?
Lu1 O4 C20 C19 -157.6(9) . . . . ?
Lu1 O4 C20 C21 23.7(19) . . . . ?
Lu1 O5 C22 C21 -2.0(18) . . . . ?
Lu1 O5 C22 C23 177.1(8) . . . . ?
Lu1 O12 C74 N5 -178.2(8) . . . . ?
Lu1 N1 C1 C2 -7.2(14) . . . . ?
Lu1 N1 C1 C6 174.8(9) . . . . ?
Lu1 N1 C9 C8 -175.5(9) . . . . ?
Lu1 N1 C9 C10 -0.4(15) . . . . ?
Lu1 N2 N3 Lu2 -161.4(5) . . . . ?
Lu1 N2 N3 C11 1.0(11) . . . . ?
Lu1 N2 C10 C9 8.4(15) . . . . ?
Lu2 O6 C35 C34 -144.5(9) . . . . ?
Lu2 O6 C35 C36 34.4(17) . . . . ?
Lu2 O7 C37 C36 -24(2) . . . . ?
Lu2 O7 C37 C38 156.1(9) . . . . ?
Lu2 O8 C50 C49 -162.4(8) . . . . ?
Lu2 O8 C50 C51 17(2) . . . . ?
Lu2 O9 C52 C51 -7(2) . . . . ?
Lu2 O9 C52 C53 179.3(10) . . . . ?
Lu2 O10 C65 C64 -157.9(10) . . . . ?
Lu2 O10 C65 C66 25(2) . . . . ?
Lu2 O11 C67 C66 -36.9(17) . . . . ?
Lu2 O11 C67 C68 143.3(9) . . . . ?
Lu2 N3 C11 O2 167.5(9) . . . . ?
Lu2 N3 C11 C12 -18.2(14) . . . . ?
Lu2 N4 C12 C11 -2.8(15) . . . . ?
Lu2 N4 C12 C13 179.6(9) . . . . ?
O1 C2 C3 C4 -177.6(12) . . . . ?
O2 C11 C12 N4 -171.7(11) . . . . ?
O2 C11 C12 C13 5.9(18) . . . . ?
O3 N4 C12 C11 179.9(10) . . . . ?
O3 N4 C12 C13 2.4(19) . . . . ?
O4 C20 C21 C22 -3(2) . . . . ?
O5 C22 C23 C24 179.7(12) . . . . ?
O5 C22 C23 C28 -1.2(16) . . . . ?
O6 C35 C36 C37 6(2) . . . . ?
O7 C37 C38 C39 -172.9(19) . . . . ?
O7 C37 C38 C43 8(2) . . . . ?
O8 C50 C51 C52 1(2) . . . . ?
O9 C52 C53 C54 21(2) . . . . ?
O9 C52 C53 C58 -160.6(15) . . . . ?
O10 C65 C66 C67 3(2) . . . . ?
O11 C67 C68 C69 -153.4(13) . . . . ?
O11 C67 C68 C73 21.4(17) . . . . ?
N1 C1 C2 O1 -2.2(16) . . . . ?
N1 C1 C2 C3 179.3(11) . . . . ?
N1 C1 C6 C5 -178.3(12) . . . . ?
N1 C1 C6 C7 0.6(19) . . . . ?
N1 C9 C10 N2 -5.3(17) . . . . ?
N2 N3 C11 O2 3.2(16) . . . . ?
N2 N3 C11 C12 177.5(10) . . . . ?
N3 N2 C10 C9 -177.6(10) . . . . ?
N3 C11 C12 N4 13.4(16) . . . . ?
N3 C11 C12 C13 -168.9(11) . . . . ?
C1 N1 C9 C8 -2.8(18) . . . . ?
C1 N1 C9 C10 172.3(11) . . . . ?
C1 C2 C3 C4 0.7(19) . . . . ?
C1 C6 C7 C8 -2(2) . . . . ?
C2 C1 C6 C5 3.8(19) . . . . ?
C2 C1 C6 C7 -177.4(12) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C5 C6 C1 -3(2) . . . . ?
C4 C5 C6 C7 178.2(13) . . . . ?
C5 C6 C7 C8 177.0(14) . . . . ?
C6 C1 C2 O1 175.9(11) . . . . ?
C6 C1 C2 C3 -2.6(18) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C7 C8 C9 N1 2(2) . . . . ?
C7 C8 C9 C10 -173.3(12) . . . . ?
C8 C9 C10 N2 169.7(12) . . . . ?
C9 N1 C1 C2 179.8(11) . . . . ?
C9 N1 C1 C6 1.7(18) . . . . ?
C10 N2 N3 Lu2 24.7(15) . . . . ?
C10 N2 N3 C11 -173.0(11) . . . . ?
C14 C15 C16 C17 1(4) . . . . ?
C14 C19 C20 O4 -29(2) . . . . ?
C14 C19 C20 C21 149.6(14) . . . . ?
C15 C14 C19 C18 4(3) . . . . ?
C15 C14 C19 C20 -178.9(17) . . . . ?
C15 C16 C17 C18 2(4) . . . . ?
C16 C17 C18 C19 -2(3) . . . . ?
C17 C18 C19 C14 -1(3) . . . . ?
C17 C18 C19 C20 -178.0(18) . . . . ?
C18 C19 C20 O4 148.0(15) . . . . ?
C18 C19 C20 C21 -33(2) . . . . ?
C19 C14 C15 C16 -4(3) . . . . ?
C19 C20 C21 C22 177.9(12) . . . . ?
C20 C21 C22 O5 -6.2(19) . . . . ?
C20 C21 C22 C23 174.6(11) . . . . ?
C21 C22 C23 C24 -1.0(18) . . . . ?
C21 C22 C23 C28 178.0(12) . . . . ?
C22 C23 C24 C25 -178.9(13) . . . . ?
C22 C23 C28 C27 -178.7(14) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C24 C23 C28 C27 0(2) . . . . ?
C24 C25 C26 C27 -1(3) . . . . ?
C25 C26 C27 C28 3(3) . . . . ?
C26 C27 C28 C23 -3(3) . . . . ?
C28 C23 C24 C25 2(2) . . . . ?
C29 C30 C31 C32 -2(2) . . . . ?
C29 C34 C35 O6 15.7(17) . . . . ?
C29 C34 C35 C36 -163.2(13) . . . . ?
C30 C29 C34 C33 0(2) . . . . ?
C30 C29 C34 C35 177.1(13) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C33 C34 C29 0(2) . . . . ?
C32 C33 C34 C35 -177.7(12) . . . . ?
C33 C34 C35 O6 -167.0(12) . . . . ?
C33 C34 C35 C36 14(2) . . . . ?
C34 C29 C30 C31 1(2) . . . . ?
C34 C35 C36 C37 -174.7(13) . . . . ?
C35 C36 C37 O7 -11(2) . . . . ?
C35 C36 C37 C38 169.2(13) . . . . ?
C36 C37 C38 C39 7(3) . . . . ?
C36 C37 C38 C43 -171.7(16) . . . . ?
C37 C38 C39 C40 179(2) . . . . ?
C37 C38 C43 C42 179.3(16) . . . . ?
C38 C39 C40 C41 4(5) . . . . ?
C39 C38 C43 C42 1(3) . . . . ?
C39 C40 C41 C42 -3(4) . . . . ?
C40 C41 C42 C43 1(4) . . . . ?
C41 C42 C43 C38 0(3) . . . . ?
C43 C38 C39 C40 -2(4) . . . . ?
C44 C45 C46 C47 2(2) . . . . ?
C44 C49 C50 O8 11.9(17) . . . . ?
C44 C49 C50 C51 -167.2(12) . . . . ?
C45 C44 C49 C48 -1.6(19) . . . . ?
C45 C44 C49 C50 177.4(12) . . . . ?
C45 C46 C47 C48 -1(2) . . . . ?
C46 C47 C48 C49 -0.5(19) . . . . ?
C47 C48 C49 C44 1.9(18) . . . . ?
C47 C48 C49 C50 -177.0(12) . . . . ?
C48 C49 C50 O8 -169.1(12) . . . . ?
C48 C49 C50 C51 11.8(19) . . . . ?
C49 C44 C45 C46 0(2) . . . . ?
C49 C50 C51 C52 -179.9(13) . . . . ?
C50 C51 C52 O9 -5(2) . . . . ?
C50 C51 C52 C53 168.2(14) . . . . ?
C51 C52 C53 C54 -153.1(14) . . . . ?
C51 C52 C53 C58 26(2) . . . . ?
C52 C53 C54 C55 -178.7(15) . . . . ?
C52 C53 C58 C57 -179.7(15) . . . . ?
C53 C54 C55 C56 -1(2) . . . . ?
C54 C53 C58 C57 -1(2) . . . . ?
C54 C55 C56 C57 -3(3) . . . . ?
C55 C56 C57 C58 4(3) . . . . ?
C56 C57 C58 C53 -2(3) . . . . ?
C58 C53 C54 C55 2(2) . . . . ?
C59 C60 C61 C62 0(3) . . . . ?
C59 C64 C65 O10 26(2) . . . . ?
C59 C64 C65 C66 -156.8(15) . . . . ?
C60 C59 C64 C63 1(2) . . . . ?
C60 C59 C64 C65 178.7(15) . . . . ?
C60 C61 C62 C63 1(3) . . . . ?
C61 C62 C63 C64 -1(3) . . . . ?
C62 C63 C64 C59 0(3) . . . . ?
C62 C63 C64 C65 -177.6(17) . . . . ?
C63 C64 C65 O10 -156.4(15) . . . . ?
C63 C64 C65 C66 21(2) . . . . ?
C64 C59 C60 C61 -1(2) . . . . ?
C64 C65 C66 C67 -174.2(13) . . . . ?
C65 C66 C67 O11 3(2) . . . . ?
C65 C66 C67 C68 -176.7(13) . . . . ?
C66 C67 C68 C69 26.8(19) . . . . ?
C66 C67 C68 C73 -158.4(12) . . . . ?
C67 C68 C69 C70 173.8(14) . . . . ?
C67 C68 C73 C72 -176.5(12) . . . . ?
C68 C69 C70 C71 2(3) . . . . ?
C69 C68 C73 C72 -1(2) . . . . ?
C69 C70 C71 C72 0(3) . . . . ?
C70 C71 C72 C73 -2(3) . . . . ?
C71 C72 C73 C68 3(2) . . . . ?
C73 C68 C69 C70 -1(2) . . . . ?
C75 N5 C74 O12 177.3(13) . . . . ?
C76 N5 C74 O12 -1(2) . . . . ?

_shelx_SHELXL_version_number     2014/8
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1486225'
_audit_update_record             
;
2016-11-04 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2016-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C150 H120 N8 O24 Tb4, 6(C2 H3 N)'
_chemical_formula_sum            'C162 H138 N14 O24 Tb4'
_chemical_formula_weight         3300.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.345(2)
_cell_length_b                   23.547(2)
_cell_length_c                   18.849(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.937(2)
_cell_angle_gamma                90
_cell_volume                     7402.4(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9132
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.695
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3320
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81827
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         3.080
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9558
	          2theta: -15.0187
scan:
	Number of images: 300
	           Slice: -105.0000 - 45.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9558
	          2theta: -15.0187
scan:
	Number of images: 300
	           Slice: -105.0000 - 45.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9558
	          2theta: -15.0187
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.034003
_diffrn_orient_matrix_UB_12      0.019144
_diffrn_orient_matrix_UB_13      -0.045522
_diffrn_orient_matrix_UB_21      -0.032338
_diffrn_orient_matrix_UB_22      -0.023554
_diffrn_orient_matrix_UB_23      0.014249
_diffrn_orient_matrix_UB_31      -0.025248
_diffrn_orient_matrix_UB_32      0.045604
_diffrn_orient_matrix_UB_33      0.018084
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10552
_reflns_number_total             16987
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.417
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         16987
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.055
_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)+(0.0586P)²+44.7809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1638
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H12 of O12, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H3 of O3
2.a Secondary CH2 refined with riding coordinates:
 C74(H74A,H74B)
2.b Aromatic/amide H refined with riding coordinates:
 O12(H12), C3(H3A), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C36(H36), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46), C47(H47), C48(H48), C51(H51), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66),
  C69(H69), C70(H70), C71(H71), C72(H72), C73(H73)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.97881(2) 0.92046(2) 0.97429(2) 0.02353(10) Uani 1 1 d . . . . .
Tb2 Tb 0.98073(2) 0.70965(2) 0.79666(2) 0.02649(11) Uani 1 1 d . . . . .
O1 O 0.9192(3) 1.0120(2) 0.9774(3) 0.0256(11) Uani 1 1 d . . . . .
O2 O 1.0515(3) 0.8349(2) 0.9977(3) 0.0296(12) Uani 1 1 d . . . . .
O3 O 1.1355(4) 0.6597(2) 0.9363(3) 0.0395(14) Uani 1 1 d . . . . .
H3 H 1.1269 0.6384 0.8992 0.059 Uiso 1 1 calc GR . . . .
O4 O 0.9944(3) 0.9215(2) 1.0997(3) 0.0305(12) Uani 1 1 d . . . . .
O5 O 0.8690(3) 0.8754(2) 0.9947(3) 0.0324(13) Uani 1 1 d . . . . .
O6 O 1.1053(3) 0.7341(2) 0.7839(3) 0.0335(13) Uani 1 1 d . . . . .
O7 O 0.9639(3) 0.7856(2) 0.7128(3) 0.0299(12) Uani 1 1 d . . . . .
O8 O 0.9317(3) 0.6409(2) 0.8609(3) 0.0355(14) Uani 1 1 d . . . . .
O9 O 0.8445(3) 0.7259(2) 0.7788(3) 0.0300(12) Uani 1 1 d . . . . .
O10 O 1.0591(3) 0.6229(2) 0.8024(3) 0.0329(13) Uani 1 1 d . . . . .
O11 O 0.9428(3) 0.6663(3) 0.6838(3) 0.0374(14) Uani 1 1 d . . . . .
O12 O 1.0620(3) 0.9353(2) 0.8892(3) 0.0338(13) Uani 1 1 d . . . . .
H12 H 1.0923 0.9691 0.9033 0.041 Uiso 1 1 calc R . . . .
N1 N 0.8655(4) 0.9408(3) 0.8659(3) 0.0249(14) Uani 1 1 d . . . . .
N2 N 0.9429(4) 0.8433(3) 0.8762(3) 0.0272(14) Uani 1 1 d . . . . .
N3 N 0.9883(4) 0.7937(3) 0.8848(3) 0.0254(14) Uani 1 1 d . . . . .
N4 N 1.0827(4) 0.7054(3) 0.9211(4) 0.0289(15) Uani 1 1 d . . . . .
C1 C 0.8213(5) 0.9882(3) 0.8663(4) 0.0268(17) Uani 1 1 d . . . . .
C2 C 0.8504(5) 1.0256(3) 0.9266(4) 0.0267(17) Uani 1 1 d . . . . .
C3 C 0.8067(5) 1.0740(3) 0.9293(4) 0.0289(17) Uani 1 1 d . . . . .
H3A H 0.8258 1.1001 0.9687 0.035 Uiso 1 1 calc R . . . .
C4 C 0.7349(5) 1.0860(4) 0.8755(5) 0.0345(19) Uani 1 1 d . . . . .
H4 H 0.7066 1.1199 0.8791 0.041 Uiso 1 1 calc R . . . .
C5 C 0.7050(5) 1.0500(3) 0.8186(5) 0.0314(18) Uani 1 1 d . . . . .
H5 H 0.6556 1.0582 0.7832 0.038 Uiso 1 1 calc R . . . .
C6 C 0.7485(5) 0.9996(3) 0.8121(4) 0.0290(17) Uani 1 1 d . . . . .
C7 C 0.7252(5) 0.9605(4) 0.7524(4) 0.0312(18) Uani 1 1 d . . . . .
H7 H 0.6779 0.9670 0.7136 0.037 Uiso 1 1 calc R . . . .
C8 C 0.7715(5) 0.9133(3) 0.7510(4) 0.0308(18) Uani 1 1 d . . . . .
H8 H 0.7572 0.8874 0.7108 0.037 Uiso 1 1 calc R . . . .
C9 C 0.8402(4) 0.9039(3) 0.8101(4) 0.0261(17) Uani 1 1 d . . . . .
C10 C 0.8871(4) 0.8512(3) 0.8160(4) 0.0275(17) Uani 1 1 d . . . . .
H10 H 0.8766 0.8242 0.7771 0.033 Uiso 1 1 calc R . . . .
C11 C 1.0418(4) 0.7953(3) 0.9499(4) 0.0270(17) Uani 1 1 d . . . . .
C12 C 1.0983(5) 0.7449(3) 0.9689(4) 0.0262(17) Uani 1 1 d . . . . .
C13 C 1.1673(5) 0.7464(4) 1.0357(5) 0.040(2) Uani 1 1 d . . . . .
H13A H 1.1643 0.7139 1.0673 0.060 Uiso 1 1 calc GR . . . .
H13B H 1.1659 0.7817 1.0629 0.060 Uiso 1 1 calc GR . . . .
H13C H 1.2174 0.7446 1.0213 0.060 Uiso 1 1 calc GR . . . .
C14 C 1.0581(5) 0.9570(4) 1.2408(5) 0.039(2) Uani 1 1 d . . . . .
H14 H 1.0921 0.9528 1.2094 0.047 Uiso 1 1 calc R . . . .
C15 C 1.0864(5) 0.9835(4) 1.3077(5) 0.038(2) Uani 1 1 d . . . . .
H15 H 1.1405 0.9961 1.3227 0.046 Uiso 1 1 calc R . . . .
C16 C 1.0374(6) 0.9921(4) 1.3536(5) 0.049(2) Uani 1 1 d . . . . .
H16 H 1.0567 1.0116 1.3992 0.059 Uiso 1 1 calc R . . . .
C17 C 0.9601(6) 0.9718(4) 1.3318(5) 0.043(2) Uani 1 1 d . . . . .
H17 H 0.9262 0.9765 1.3633 0.052 Uiso 1 1 calc R . . . .
C18 C 0.9312(5) 0.9446(4) 1.2649(5) 0.037(2) Uani 1 1 d . . . . .
H18 H 0.8773 0.9315 1.2503 0.044 Uiso 1 1 calc R . . . .
C19 C 0.9804(5) 0.9361(3) 1.2185(4) 0.0284(17) Uani 1 1 d . . . . .
C20 C 0.9503(5) 0.9120(3) 1.1423(4) 0.0303(18) Uani 1 1 d . . . . .
C21 C 0.8778(5) 0.8827(4) 1.1214(5) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.8531 0.8726 1.1588 0.049 Uiso 1 1 calc R . . . .
C22 C 0.8393(5) 0.8675(4) 1.0489(5) 0.036(2) Uani 1 1 d . . . . .
C23 C 0.7557(5) 0.8432(4) 1.0278(5) 0.0338(19) Uani 1 1 d . . . . .
C24 C 0.7122(5) 0.8338(4) 1.0785(5) 0.038(2) Uani 1 1 d . . . . .
H24 H 0.7364 0.8405 1.1294 0.046 Uiso 1 1 calc R . . . .
C25 C 0.6339(6) 0.8148(4) 1.0551(6) 0.046(2) Uani 1 1 d . . . . .
H25 H 0.6049 0.8085 1.0904 0.055 Uiso 1 1 calc R . . . .
C26 C 0.5971(6) 0.8048(4) 0.9815(5) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.5433 0.7915 0.9660 0.053 Uiso 1 1 calc R . . . .
C27 C 0.6402(6) 0.8145(5) 0.9307(6) 0.057(3) Uani 1 1 d . . . . .
H27 H 0.6161 0.8080 0.8797 0.069 Uiso 1 1 calc R . . . .
C28 C 0.7178(6) 0.8337(5) 0.9544(5) 0.049(3) Uani 1 1 d . . . . .
H28 H 0.7464 0.8407 0.9189 0.059 Uiso 1 1 calc R . . . .
C29 C 1.2608(5) 0.7804(4) 0.7021(5) 0.042(2) Uani 1 1 d . . . . .
H29 H 1.2336 0.8081 0.6675 0.051 Uiso 1 1 calc R . . . .
C30 C 1.3419(6) 0.7705(5) 0.7115(6) 0.055(3) Uani 1 1 d . . . . .
H30 H 1.3699 0.7921 0.6839 0.065 Uiso 1 1 calc R . . . .
C31 C 1.3819(5) 0.7305(5) 0.7597(6) 0.052(3) Uani 1 1 d . . . . .
H31 H 1.4372 0.7238 0.7652 0.062 Uiso 1 1 calc R . . . .
C32 C 1.3417(5) 0.6993(4) 0.8007(5) 0.045(2) Uani 1 1 d . . . . .
H32 H 1.3693 0.6712 0.8343 0.054 Uiso 1 1 calc R . . . .
C33 C 1.2613(5) 0.7093(4) 0.7925(5) 0.039(2) Uani 1 1 d . . . . .
H33 H 1.2342 0.6880 0.8210 0.046 Uiso 1 1 calc R . . . .
C34 C 1.2190(5) 0.7502(4) 0.7430(5) 0.0347(19) Uani 1 1 d . . . . .
C35 C 1.1316(5) 0.7581(3) 0.7354(5) 0.0308(18) Uani 1 1 d . . . . .
C36 C 1.0837(5) 0.7898(4) 0.6766(4) 0.0337(19) Uani 1 1 d . . . . .
H36 H 1.1075 0.8035 0.6401 0.040 Uiso 1 1 calc R . . . .
C37 C 1.0029(5) 0.8025(3) 0.6689(4) 0.0290(18) Uani 1 1 d . . . . .
C38 C 0.9570(5) 0.8378(4) 0.6048(4) 0.0333(19) Uani 1 1 d . . . . .
C39 C 0.9935(6) 0.8681(4) 0.5604(5) 0.046(2) Uani 1 1 d . . . . .
H39 H 1.0504 0.8680 0.5712 0.055 Uiso 1 1 calc R . . . .
C40 C 0.9490(6) 0.8986(5) 0.5004(5) 0.054(3) Uani 1 1 d . . . . .
H40 H 0.9751 0.9198 0.4709 0.065 Uiso 1 1 calc R . . . .
C41 C 0.8668(7) 0.8981(4) 0.4837(5) 0.050(3) Uani 1 1 d . . . . .
H41 H 0.8357 0.9182 0.4418 0.060 Uiso 1 1 calc R . . . .
C42 C 0.8298(6) 0.8686(4) 0.5274(6) 0.049(2) Uani 1 1 d . . . . .
H42 H 0.7729 0.8683 0.5159 0.058 Uiso 1 1 calc R . . . .
C43 C 0.8741(5) 0.8393(4) 0.5878(5) 0.042(2) Uani 1 1 d . . . . .
H43 H 0.8476 0.8197 0.6184 0.050 Uiso 1 1 calc R . . . .
C44 C 0.9332(5) 0.5270(4) 0.8945(5) 0.037(2) Uani 1 1 d . . . . .
H44 H 0.9767 0.5413 0.8784 0.045 Uiso 1 1 calc R . . . .
C45 C 0.9371(7) 0.4723(4) 0.9235(6) 0.055(3) Uani 1 1 d . . . . .
H45 H 0.9825 0.4490 0.9260 0.066 Uiso 1 1 calc R . . . .
C46 C 0.8746(8) 0.4523(4) 0.9486(5) 0.061(3) Uani 1 1 d . . . . .
H46 H 0.8782 0.4155 0.9700 0.074 Uiso 1 1 calc R . . . .
C47 C 0.8074(8) 0.4846(5) 0.9431(6) 0.061(3) Uani 1 1 d . . . . .
H47 H 0.7642 0.4698 0.9592 0.074 Uiso 1 1 calc R . . . .
C48 C 0.8025(6) 0.5393(4) 0.9137(5) 0.047(2) Uani 1 1 d . . . . .
H48 H 0.7562 0.5618 0.9105 0.056 Uiso 1 1 calc R . . . .
C49 C 0.8658(5) 0.5610(4) 0.8890(5) 0.036(2) Uani 1 1 d . . . . .
C50 C 0.8637(5) 0.6181(3) 0.8550(4) 0.0312(18) Uani 1 1 d . . . . .
C51 C 0.7906(5) 0.6426(3) 0.8184(4) 0.0313(18) Uani 1 1 d . . . . .
H51 H 0.7426 0.6226 0.8169 0.038 Uiso 1 1 calc R . . . .
C52 C 0.7849(5) 0.6953(3) 0.7837(4) 0.0309(18) Uani 1 1 d . . . . .
C53 C 0.7042(5) 0.7205(3) 0.7482(4) 0.0292(18) Uani 1 1 d . . . . .
C54 C 0.6398(5) 0.6870(4) 0.7074(5) 0.038(2) Uani 1 1 d . . . . .
H54 H 0.6467 0.6473 0.7028 0.046 Uiso 1 1 calc R . . . .
C55 C 0.5662(5) 0.7120(4) 0.6738(5) 0.040(2) Uani 1 1 d . . . . .
H55 H 0.5233 0.6895 0.6454 0.048 Uiso 1 1 calc R . . . .
C56 C 0.5553(5) 0.7688(4) 0.6815(5) 0.044(2) Uani 1 1 d . . . . .
H56 H 0.5047 0.7856 0.6590 0.053 Uiso 1 1 calc R . . . .
C57 C 0.6196(5) 0.8027(4) 0.7232(5) 0.042(2) Uani 1 1 d . . . . .
H57 H 0.6125 0.8422 0.7292 0.051 Uiso 1 1 calc R . . . .
C58 C 0.6910(5) 0.7779(4) 0.7541(5) 0.039(2) Uani 1 1 d . . . . .
H58 H 0.7341 0.8009 0.7811 0.047 Uiso 1 1 calc R . . . .
C59 C 1.1528(5) 0.5254(4) 0.8477(5) 0.037(2) Uani 1 1 d . . . . .
H59 H 1.1208 0.5377 0.8785 0.044 Uiso 1 1 calc R . . . .
C60 C 1.2101(6) 0.4825(4) 0.8728(6) 0.046(2) Uani 1 1 d . . . . .
H60 H 1.2178 0.4666 0.9206 0.056 Uiso 1 1 calc R . . . .
C61 C 1.2555(6) 0.4634(4) 0.8269(6) 0.048(2) Uani 1 1 d . . . . .
H61 H 1.2933 0.4337 0.8428 0.058 Uiso 1 1 calc R . . . .
C62 C 1.2453(6) 0.4877(4) 0.7585(6) 0.048(2) Uani 1 1 d . . . . .
H62 H 1.2766 0.4747 0.7277 0.058 Uiso 1 1 calc R . . . .
C63 C 1.1896(5) 0.5313(4) 0.7336(5) 0.043(2) Uani 1 1 d . . . . .
H63 H 1.1839 0.5480 0.6866 0.052 Uiso 1 1 calc R . . . .
C64 C 1.1420(5) 0.5503(4) 0.7786(5) 0.037(2) Uani 1 1 d . . . . .
C65 C 1.0784(5) 0.5938(4) 0.7527(5) 0.0320(19) Uani 1 1 d . . . . .
C66 C 1.0412(5) 0.5994(4) 0.6774(5) 0.038(2) Uani 1 1 d . . . . .
H66 H 1.0625 0.5777 0.6447 0.045 Uiso 1 1 calc R . . . .
C67 C 0.9748(5) 0.6344(4) 0.6456(5) 0.036(2) Uani 1 1 d . . . . .
C68 C 0.9407(5) 0.6368(4) 0.5646(5) 0.043(2) Uani 1 1 d . . . . .
C69 C 0.9510(6) 0.5942(5) 0.5162(6) 0.058(3) Uani 1 1 d . . . . .
H69 H 0.9818 0.5615 0.5353 0.069 Uiso 1 1 calc R . . . .
C70 C 0.9171(8) 0.5992(7) 0.4413(6) 0.075(4) Uani 1 1 d . . . . .
H70 H 0.9249 0.5701 0.4091 0.090 Uiso 1 1 calc R . . . .
C71 C 0.8718(7) 0.6465(7) 0.4129(6) 0.078(4) Uani 1 1 d . . . . .
H71 H 0.8484 0.6497 0.3611 0.094 Uiso 1 1 calc R . . . .
C72 C 0.8603(6) 0.6892(6) 0.4591(6) 0.064(3) Uani 1 1 d . . . . .
H72 H 0.8292 0.7216 0.4394 0.077 Uiso 1 1 calc R . . . .
C73 C 0.8947(5) 0.6844(5) 0.5351(5) 0.047(2) Uani 1 1 d . . . . .
H73 H 0.8869 0.7137 0.5671 0.057 Uiso 1 1 calc R . . . .
C74 C 1.0817(5) 0.9117(4) 0.8257(5) 0.036(2) Uani 1 1 d . . . . .
H74A H 1.0897 0.9429 0.7933 0.043 Uiso 1 1 calc R . . . .
H74B H 1.0365 0.8881 0.7973 0.043 Uiso 1 1 calc R . . . .
C75 C 1.1562(6) 0.8761(4) 0.8478(6) 0.051(3) Uani 1 1 d . . . . .
H75A H 1.1994 0.8980 0.8808 0.077 Uiso 1 1 calc GR . . . .
H75B H 1.1721 0.8651 0.8036 0.077 Uiso 1 1 calc GR . . . .
H75C H 1.1457 0.8419 0.8733 0.077 Uiso 1 1 calc GR . . . .
N5 N 0.8962(14) 0.6379(7) 0.0701(9) 0.179(10) Uani 1 1 d . . . . .
C76 C 0.8893(10) 0.6715(7) 0.0290(8) 0.086(5) Uani 1 1 d . . . . .
C77 C 0.8703(9) 0.7234(6) -0.0064(8) 0.082(4) Uani 1 1 d . . . . .
H77A H 0.8130 0.7310 -0.0146 0.124 Uiso 1 1 calc GR . . . .
H77B H 0.8831 0.7223 -0.0539 0.124 Uiso 1 1 calc GR . . . .
H77C H 0.9015 0.7535 0.0244 0.124 Uiso 1 1 calc GR . . . .
N6 N 0.3200(8) 0.3653(7) -0.0128(7) 0.112(5) Uani 1 1 d . . . . .
C78 C 0.3611(8) 0.3520(6) 0.0437(8) 0.071(4) Uani 1 1 d . . . . .
C79 C 0.4124(7) 0.3341(5) 0.1140(7) 0.069(3) Uani 1 1 d . . . . .
H79A H 0.3822 0.3095 0.1387 0.103 Uiso 1 1 calc GR . . . .
H79B H 0.4318 0.3675 0.1448 0.103 Uiso 1 1 calc GR . . . .
H79C H 0.4582 0.3130 0.1063 0.103 Uiso 1 1 calc GR . . . .
N7 N 0.2168(6) 0.0015(4) -0.0846(6) 0.062(2) Uani 1 1 d . . . . .
C80 C 0.2702(8) 0.0121(5) -0.0360(7) 0.060(3) Uani 1 1 d . . . . .
C81 C 0.3365(9) 0.0285(6) 0.0258(9) 0.093(5) Uani 1 1 d . . . . .
H81A H 0.3808 0.0423 0.0076 0.140 Uiso 1 1 calc GR . . . .
H81B H 0.3543 -0.0043 0.0580 0.140 Uiso 1 1 calc GR . . . .
H81C H 0.3191 0.0588 0.0536 0.140 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb1 3.8885(8) 3_777 ?
Tb1 O1 2.398(5) . ?
Tb1 O1 2.368(5) 3_777 ?
Tb1 O2 2.352(5) . ?
Tb1 O4 2.304(5) . ?
Tb1 O5 2.303(5) . ?
Tb1 O12 2.459(5) . ?
Tb1 N1 2.462(6) . ?
Tb1 N2 2.544(7) . ?
Tb2 O6 2.312(5) . ?
Tb2 O7 2.351(5) . ?
Tb2 O8 2.318(5) . ?
Tb2 O9 2.324(5) . ?
Tb2 O10 2.440(5) . ?
Tb2 O11 2.287(6) . ?
Tb2 N3 2.563(6) . ?
Tb2 N4 2.522(7) . ?
O1 Tb1 2.367(5) 3_777 ?
O1 C2 1.348(9) . ?
O2 C11 1.276(9) . ?
O3 H3 0.8400 . ?
O3 N4 1.391(8) . ?
O4 C20 1.271(9) . ?
O5 C22 1.276(10) . ?
O6 C35 1.263(9) . ?
O7 C37 1.270(9) . ?
O8 C50 1.273(9) . ?
O9 C52 1.283(9) . ?
O10 C65 1.277(9) . ?
O11 C67 1.270(10) . ?
O12 H12 0.9500 . ?
O12 C74 1.443(9) . ?
N1 C1 1.355(9) . ?
N1 C9 1.342(10) . ?
N2 N3 1.394(9) . ?
N2 C10 1.287(10) . ?
N3 C11 1.320(10) . ?
N4 C12 1.271(10) . ?
C1 C2 1.417(11) . ?
C1 C6 1.415(11) . ?
C2 C3 1.377(11) . ?
C3 H3A 0.9500 . ?
C3 C4 1.401(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.354(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.429(11) . ?
C6 C7 1.423(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(11) . ?
C9 C10 1.469(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.517(11) . ?
C12 C13 1.481(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.371(12) . ?
C14 C19 1.387(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(11) . ?
C19 C20 1.499(11) . ?
C20 C21 1.393(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(12) . ?
C22 C23 1.509(12) . ?
C23 C24 1.388(11) . ?
C23 C28 1.377(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(13) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.390(13) . ?
C29 C34 1.390(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.360(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.401(12) . ?
C34 C35 1.494(11) . ?
C35 C36 1.403(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.401(11) . ?
C37 C38 1.501(11) . ?
C38 C39 1.379(12) . ?
C38 C43 1.385(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(14) . ?
C41 H41 0.9500 . ?
C41 C42 1.365(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.372(13) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.393(12) . ?
C44 C49 1.397(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(16) . ?
C46 H46 0.9500 . ?
C46 C47 1.372(16) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(14) . ?
C48 H48 0.9500 . ?
C48 C49 1.401(12) . ?
C49 C50 1.486(12) . ?
C50 C51 1.391(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.395(11) . ?
C52 C53 1.497(11) . ?
C53 C54 1.411(11) . ?
C53 C58 1.382(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(12) . ?
C55 H55 0.9500 . ?
C55 C56 1.363(13) . ?
C56 H56 0.9500 . ?
C56 C57 1.422(13) . ?
C57 H57 0.9500 . ?
C57 C58 1.348(12) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.406(12) . ?
C59 C64 1.393(12) . ?
C60 H60 0.9500 . ?
C60 C61 1.394(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.376(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.398(13) . ?
C63 H63 0.9500 . ?
C63 C64 1.409(12) . ?
C64 C65 1.487(12) . ?
C65 C66 1.395(12) . ?
C66 H66 0.9500 . ?
C66 C67 1.410(12) . ?
C67 C68 1.479(12) . ?
C68 C69 1.399(14) . ?
C68 C73 1.400(14) . ?
C69 H69 0.9500 . ?
C69 C70 1.378(15) . ?
C70 H70 0.9500 . ?
C70 C71 1.384(19) . ?
C71 H71 0.9500 . ?
C71 C72 1.380(18) . ?
C72 H72 0.9500 . ?
C72 C73 1.397(13) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.499(13) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
N5 C76 1.090(18) . ?
C76 C77 1.39(2) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
N6 C78 1.150(16) . ?
C78 C79 1.443(18) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
N7 C80 1.136(14) . ?
C80 C81 1.447(18) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 Tb1 35.57(12) 3_777 3_777 ?
O1 Tb1 Tb1 35.05(12) . 3_777 ?
O1 Tb1 O1 70.62(19) 3_777 . ?
O1 Tb1 O12 69.23(18) 3_777 . ?
O1 Tb1 O12 102.83(18) . . ?
O1 Tb1 N1 66.05(19) . . ?
O1 Tb1 N1 122.05(19) 3_777 . ?
O1 Tb1 N2 140.12(19) 3_777 . ?
O1 Tb1 N2 129.66(19) . . ?
O2 Tb1 Tb1 136.31(13) . 3_777 ?
O2 Tb1 O1 167.74(17) . . ?
O2 Tb1 O1 101.42(18) . 3_777 ?
O2 Tb1 O12 82.21(18) . . ?
O2 Tb1 N1 125.9(2) . . ?
O2 Tb1 N2 62.41(19) . . ?
O4 Tb1 Tb1 76.88(14) . 3_777 ?
O4 Tb1 O1 83.99(18) . . ?
O4 Tb1 O1 74.53(18) . 3_777 ?
O4 Tb1 O2 84.87(19) . . ?
O4 Tb1 O12 138.00(19) . . ?
O4 Tb1 N1 133.70(19) . . ?
O4 Tb1 N2 133.58(19) . . ?
O5 Tb1 Tb1 120.70(14) . 3_777 ?
O5 Tb1 O1 144.10(18) . 3_777 ?
O5 Tb1 O1 91.62(19) . . ?
O5 Tb1 O2 89.94(19) . . ?
O5 Tb1 O4 72.71(19) . . ?
O5 Tb1 O12 146.59(19) . . ?
O5 Tb1 N1 73.7(2) . . ?
O5 Tb1 N2 75.2(2) . . ?
O12 Tb1 Tb1 85.47(13) . 3_777 ?
O12 Tb1 N1 84.77(19) . . ?
O12 Tb1 N2 72.42(19) . . ?
N1 Tb1 Tb1 94.17(15) . 3_777 ?
N1 Tb1 N2 63.6(2) . . ?
N2 Tb1 Tb1 149.40(14) . 3_777 ?
O6 Tb2 O7 71.83(18) . . ?
O6 Tb2 O8 135.68(19) . . ?
O6 Tb2 O9 152.38(19) . . ?
O6 Tb2 O10 71.79(19) . . ?
O6 Tb2 N3 89.5(2) . . ?
O6 Tb2 N4 70.7(2) . . ?
O7 Tb2 O10 129.17(18) . . ?
O7 Tb2 N3 79.83(19) . . ?
O7 Tb2 N4 125.6(2) . . ?
O8 Tb2 O7 152.41(19) . . ?
O8 Tb2 O9 71.71(19) . . ?
O8 Tb2 O10 70.84(19) . . ?
O8 Tb2 N3 99.3(2) . . ?
O8 Tb2 N4 75.6(2) . . ?
O9 Tb2 O7 81.02(18) . . ?
O9 Tb2 O10 132.50(18) . . ?
O9 Tb2 N3 80.59(19) . . ?
O9 Tb2 N4 124.5(2) . . ?
O10 Tb2 N3 133.53(19) . . ?
O10 Tb2 N4 71.7(2) . . ?
O11 Tb2 O6 93.0(2) . . ?
O11 Tb2 O7 76.3(2) . . ?
O11 Tb2 O8 96.9(2) . . ?
O11 Tb2 O9 85.24(19) . . ?
O11 Tb2 O10 71.47(19) . . ?
O11 Tb2 N3 153.8(2) . . ?
O11 Tb2 N4 142.8(2) . . ?
N4 Tb2 N3 62.0(2) . . ?
Tb1 O1 Tb1 109.38(19) 3_777 . ?
C2 O1 Tb1 122.4(4) . 3_777 ?
C2 O1 Tb1 120.1(4) . . ?
C11 O2 Tb1 122.3(5) . . ?
N4 O3 H3 109.5 . . ?
C20 O4 Tb1 136.5(5) . . ?
C22 O5 Tb1 137.2(5) . . ?
C35 O6 Tb2 136.1(5) . . ?
C37 O7 Tb2 133.5(5) . . ?
C50 O8 Tb2 135.5(5) . . ?
C52 O9 Tb2 134.8(5) . . ?
C65 O10 Tb2 132.2(5) . . ?
C67 O11 Tb2 137.2(5) . . ?
Tb1 O12 H12 108.4 . . ?
C74 O12 Tb1 143.2(5) . . ?
C74 O12 H12 108.4 . . ?
C1 N1 Tb1 118.6(5) . . ?
C9 N1 Tb1 122.6(5) . . ?
C9 N1 C1 118.4(6) . . ?
N3 N2 Tb1 119.8(4) . . ?
C10 N2 Tb1 120.8(5) . . ?
C10 N2 N3 119.2(6) . . ?
N2 N3 Tb2 130.2(5) . . ?
C11 N3 Tb2 121.5(5) . . ?
C11 N3 N2 108.3(6) . . ?
O3 N4 Tb2 118.5(5) . . ?
C12 N4 Tb2 126.0(5) . . ?
C12 N4 O3 114.8(6) . . ?
N1 C1 C2 116.1(7) . . ?
N1 C1 C6 123.1(7) . . ?
C6 C1 C2 120.8(7) . . ?
O1 C2 C1 118.2(7) . . ?
O1 C2 C3 124.1(7) . . ?
C3 C2 C1 117.7(7) . . ?
C2 C3 H3A 119.0 . . ?
C2 C3 C4 121.9(8) . . ?
C4 C3 H3A 119.0 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(8) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(8) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 118.8(7) . . ?
C1 C6 C7 116.9(7) . . ?
C7 C6 C5 124.2(7) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(7) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.9(7) . . ?
C9 C8 H8 120.6 . . ?
N1 C9 C8 122.8(7) . . ?
N1 C9 C10 115.6(7) . . ?
C8 C9 C10 121.5(7) . . ?
N2 C10 C9 117.1(7) . . ?
N2 C10 H10 121.4 . . ?
C9 C10 H10 121.4 . . ?
O2 C11 N3 126.9(7) . . ?
O2 C11 C12 117.0(7) . . ?
N3 C11 C12 116.1(7) . . ?
N4 C12 C11 114.0(7) . . ?
N4 C12 C13 125.8(7) . . ?
C13 C12 C11 120.1(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C19 120.9(8) . . ?
C19 C14 H14 119.5 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(9) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.5(9) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.9(8) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(8) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 118.1(8) . . ?
C14 C19 C20 118.5(7) . . ?
C18 C19 C20 123.0(7) . . ?
O4 C20 C19 115.4(7) . . ?
O4 C20 C21 124.2(8) . . ?
C21 C20 C19 120.5(7) . . ?
C20 C21 H21 118.1 . . ?
C20 C21 C22 123.8(8) . . ?
C22 C21 H21 118.1 . . ?
O5 C22 C21 123.9(8) . . ?
O5 C22 C23 114.5(7) . . ?
C21 C22 C23 121.5(8) . . ?
C24 C23 C22 123.0(8) . . ?
C28 C23 C22 119.0(7) . . ?
C28 C23 C24 117.9(8) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(9) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(8) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.6(9) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(10) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 H28 118.9 . . ?
C27 C28 C23 122.3(9) . . ?
C27 C28 H28 118.9 . . ?
C30 C29 H29 119.7 . . ?
C30 C29 C34 120.5(9) . . ?
C34 C29 H29 119.7 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(9) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(9) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.7(9) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.4(9) . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C33 117.6(8) . . ?
C29 C34 C35 123.6(8) . . ?
C33 C34 C35 118.8(8) . . ?
O6 C35 C34 115.7(7) . . ?
O6 C35 C36 123.8(7) . . ?
C36 C35 C34 120.4(7) . . ?
C35 C36 H36 118.2 . . ?
C37 C36 C35 123.7(7) . . ?
C37 C36 H36 118.2 . . ?
O7 C37 C36 124.2(7) . . ?
O7 C37 C38 116.0(7) . . ?
C36 C37 C38 119.8(7) . . ?
C39 C38 C37 122.9(7) . . ?
C39 C38 C43 117.9(8) . . ?
C43 C38 C37 119.2(8) . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.2(9) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.7(10) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.7(9) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(9) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 120.9(9) . . ?
C42 C43 H43 119.5 . . ?
C45 C44 H44 119.7 . . ?
C45 C44 C49 120.5(9) . . ?
C49 C44 H44 119.7 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.5(10) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.0(9) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.1(11) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(10) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 C48 118.9(8) . . ?
C44 C49 C50 118.1(8) . . ?
C48 C49 C50 123.0(8) . . ?
O8 C50 C49 115.6(8) . . ?
O8 C50 C51 124.3(7) . . ?
C51 C50 C49 120.1(7) . . ?
C50 C51 H51 118.7 . . ?
C50 C51 C52 122.7(7) . . ?
C52 C51 H51 118.7 . . ?
O9 C52 C51 125.3(8) . . ?
O9 C52 C53 114.8(7) . . ?
C51 C52 C53 119.9(7) . . ?
C54 C53 C52 121.8(8) . . ?
C58 C53 C52 120.4(7) . . ?
C58 C53 C54 117.8(8) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(8) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.3(8) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 119.9(9) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.5 . . ?
C58 C57 C56 118.9(9) . . ?
C58 C57 H57 120.5 . . ?
C53 C58 H58 118.6 . . ?
C57 C58 C53 122.9(8) . . ?
C57 C58 H58 118.6 . . ?
C60 C59 H59 119.4 . . ?
C64 C59 H59 119.4 . . ?
C64 C59 C60 121.2(8) . . ?
C59 C60 H60 120.3 . . ?
C61 C60 C59 119.3(9) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.9(9) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.2(9) . . ?
C63 C62 H62 119.4 . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.7(9) . . ?
C64 C63 H63 120.1 . . ?
C59 C64 C63 118.6(8) . . ?
C59 C64 C65 119.6(7) . . ?
C63 C64 C65 121.7(8) . . ?
O10 C65 C64 116.7(7) . . ?
O10 C65 C66 123.7(8) . . ?
C66 C65 C64 119.6(7) . . ?
C65 C66 H66 117.1 . . ?
C65 C66 C67 125.8(8) . . ?
C67 C66 H66 117.1 . . ?
O11 C67 C66 122.5(8) . . ?
O11 C67 C68 116.8(8) . . ?
C66 C67 C68 120.7(8) . . ?
C69 C68 C67 124.0(9) . . ?
C69 C68 C73 118.5(9) . . ?
C73 C68 C67 117.5(9) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 C68 120.7(12) . . ?
C70 C69 H69 119.6 . . ?
C69 C70 H70 119.9 . . ?
C69 C70 C71 120.2(12) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.4(11) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 H72 120.2 . . ?
C71 C72 C73 119.6(12) . . ?
C73 C72 H72 120.2 . . ?
C68 C73 H73 119.8 . . ?
C72 C73 C68 120.5(11) . . ?
C72 C73 H73 119.8 . . ?
O12 C74 H74A 109.3 . . ?
O12 C74 H74B 109.3 . . ?
O12 C74 C75 111.6(7) . . ?
H74A C74 H74B 108.0 . . ?
C75 C74 H74A 109.3 . . ?
C75 C74 H74B 109.3 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N5 C76 C77 161(2) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N6 C78 C79 178.7(16) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N7 C80 C81 177.0(13) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O10 0.84 1.92 2.654(8) 146.1 .
O12 H12 N7 0.95 2.24 3.026(11) 139.3 1_666

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 C2 C1 136.3(6) 3_777 . . . ?
Tb1 O1 C2 C1 -8.9(8) . . . . ?
Tb1 O1 C2 C3 -43.2(9) 3_777 . . . ?
Tb1 O1 C2 C3 171.6(6) . . . . ?
Tb1 O2 C11 N3 -5.1(10) . . . . ?
Tb1 O2 C11 C12 173.8(4) . . . . ?
Tb1 O4 C20 C19 -161.1(5) . . . . ?
Tb1 O4 C20 C21 17.4(13) . . . . ?
Tb1 O5 C22 C21 -7.5(14) . . . . ?
Tb1 O5 C22 C23 169.0(5) . . . . ?
Tb1 O12 C74 C75 -96.2(9) . . . . ?
Tb1 N1 C1 C2 6.9(9) . . . . ?
Tb1 N1 C1 C6 -170.5(6) . . . . ?
Tb1 N1 C9 C8 174.6(6) . . . . ?
Tb1 N1 C9 C10 -2.7(9) . . . . ?
Tb1 N2 N3 Tb2 -174.7(3) . . . . ?
Tb1 N2 N3 C11 4.7(7) . . . . ?
Tb1 N2 C10 C9 -6.0(9) . . . . ?
Tb2 O6 C35 C34 -163.6(6) . . . . ?
Tb2 O6 C35 C36 15.5(13) . . . . ?
Tb2 O7 C37 C36 -22.3(12) . . . . ?
Tb2 O7 C37 C38 157.0(5) . . . . ?
Tb2 O8 C50 C49 156.6(6) . . . . ?
Tb2 O8 C50 C51 -21.9(12) . . . . ?
Tb2 O9 C52 C51 15.0(12) . . . . ?
Tb2 O9 C52 C53 -165.0(5) . . . . ?
Tb2 O10 C65 C64 166.8(5) . . . . ?
Tb2 O10 C65 C66 -15.9(12) . . . . ?
Tb2 O11 C67 C66 24.4(13) . . . . ?
Tb2 O11 C67 C68 -153.7(6) . . . . ?
Tb2 N3 C11 O2 179.4(5) . . . . ?
Tb2 N3 C11 C12 0.5(8) . . . . ?
Tb2 N4 C12 C11 7.6(9) . . . . ?
Tb2 N4 C12 C13 -168.5(6) . . . . ?
O1 C2 C3 C4 -179.2(7) . . . . ?
O2 C11 C12 N4 176.0(6) . . . . ?
O2 C11 C12 C13 -7.5(10) . . . . ?
O3 N4 C12 C11 177.9(6) . . . . ?
O3 N4 C12 C13 1.7(11) . . . . ?
O4 C20 C21 C22 -9.6(14) . . . . ?
O5 C22 C23 C24 -177.4(8) . . . . ?
O5 C22 C23 C28 -2.4(12) . . . . ?
O6 C35 C36 C37 5.8(14) . . . . ?
O7 C37 C38 C39 167.5(8) . . . . ?
O7 C37 C38 C43 -14.2(12) . . . . ?
O8 C50 C51 C52 0.2(13) . . . . ?
O9 C52 C53 C54 139.5(8) . . . . ?
O9 C52 C53 C58 -39.9(11) . . . . ?
O10 C65 C66 C67 -4.3(14) . . . . ?
O11 C67 C68 C69 -160.2(9) . . . . ?
O11 C67 C68 C73 19.3(12) . . . . ?
N1 C1 C2 O1 1.1(10) . . . . ?
N1 C1 C2 C3 -179.4(7) . . . . ?
N1 C1 C6 C5 178.2(7) . . . . ?
N1 C1 C6 C7 -4.5(11) . . . . ?
N1 C9 C10 N2 5.7(10) . . . . ?
N2 N3 C11 O2 -0.1(10) . . . . ?
N2 N3 C11 C12 -178.9(6) . . . . ?
N3 N2 C10 C9 179.3(6) . . . . ?
N3 C11 C12 N4 -5.0(10) . . . . ?
N3 C11 C12 C13 171.5(7) . . . . ?
C1 N1 C9 C8 2.1(11) . . . . ?
C1 N1 C9 C10 -175.2(6) . . . . ?
C1 C2 C3 C4 1.3(11) . . . . ?
C1 C6 C7 C8 2.4(11) . . . . ?
C2 C1 C6 C5 0.8(11) . . . . ?
C2 C1 C6 C7 178.1(7) . . . . ?
C2 C3 C4 C5 0.4(12) . . . . ?
C3 C4 C5 C6 -1.5(12) . . . . ?
C4 C5 C6 C1 0.9(11) . . . . ?
C4 C5 C6 C7 -176.2(8) . . . . ?
C5 C6 C7 C8 179.6(8) . . . . ?
C6 C1 C2 O1 178.6(6) . . . . ?
C6 C1 C2 C3 -1.9(11) . . . . ?
C6 C7 C8 C9 1.6(12) . . . . ?
C7 C8 C9 N1 -4.0(12) . . . . ?
C7 C8 C9 C10 173.1(7) . . . . ?
C8 C9 C10 N2 -171.7(7) . . . . ?
C9 N1 C1 C2 179.8(7) . . . . ?
C9 N1 C1 C6 2.3(11) . . . . ?
C10 N2 N3 Tb2 0.1(9) . . . . ?
C10 N2 N3 C11 179.4(7) . . . . ?
C14 C15 C16 C17 2.2(14) . . . . ?
C14 C19 C20 O4 -11.5(11) . . . . ?
C14 C19 C20 C21 170.0(8) . . . . ?
C15 C14 C19 C18 2.2(13) . . . . ?
C15 C14 C19 C20 174.8(8) . . . . ?
C15 C16 C17 C18 -1.6(14) . . . . ?
C16 C17 C18 C19 1.3(14) . . . . ?
C17 C18 C19 C14 -1.6(13) . . . . ?
C17 C18 C19 C20 -173.9(8) . . . . ?
C18 C19 C20 O4 160.8(8) . . . . ?
C18 C19 C20 C21 -17.7(12) . . . . ?
C19 C14 C15 C16 -2.5(14) . . . . ?
C19 C20 C21 C22 168.8(8) . . . . ?
C20 C21 C22 O5 4.9(15) . . . . ?
C20 C21 C22 C23 -171.3(8) . . . . ?
C21 C22 C23 C24 -0.8(13) . . . . ?
C21 C22 C23 C28 174.2(9) . . . . ?
C22 C23 C24 C25 175.9(8) . . . . ?
C22 C23 C28 C27 -176.5(10) . . . . ?
C23 C24 C25 C26 -0.1(15) . . . . ?
C24 C23 C28 C27 -1.3(16) . . . . ?
C24 C25 C26 C27 -0.4(15) . . . . ?
C25 C26 C27 C28 0.0(16) . . . . ?
C26 C27 C28 C23 0.8(18) . . . . ?
C28 C23 C24 C25 0.9(14) . . . . ?
C29 C30 C31 C32 -0.7(17) . . . . ?
C29 C34 C35 O6 -169.5(8) . . . . ?
C29 C34 C35 C36 11.3(13) . . . . ?
C30 C29 C34 C33 -0.9(14) . . . . ?
C30 C29 C34 C35 -179.4(9) . . . . ?
C30 C31 C32 C33 -0.2(16) . . . . ?
C31 C32 C33 C34 0.5(14) . . . . ?
C32 C33 C34 C29 0.1(13) . . . . ?
C32 C33 C34 C35 178.6(8) . . . . ?
C33 C34 C35 O6 12.1(12) . . . . ?
C33 C34 C35 C36 -167.1(8) . . . . ?
C34 C29 C30 C31 1.2(16) . . . . ?
C34 C35 C36 C37 -175.1(8) . . . . ?
C35 C36 C37 O7 -1.9(14) . . . . ?
C35 C36 C37 C38 178.8(8) . . . . ?
C36 C37 C38 C39 -13.1(13) . . . . ?
C36 C37 C38 C43 165.2(8) . . . . ?
C37 C38 C39 C40 177.8(9) . . . . ?
C37 C38 C43 C42 -176.5(9) . . . . ?
C38 C39 C40 C41 -1.2(16) . . . . ?
C39 C38 C43 C42 1.9(14) . . . . ?
C39 C40 C41 C42 1.5(16) . . . . ?
C40 C41 C42 C43 -0.2(16) . . . . ?
C41 C42 C43 C38 -1.6(15) . . . . ?
C43 C38 C39 C40 -0.5(14) . . . . ?
C44 C45 C46 C47 2.3(15) . . . . ?
C44 C49 C50 O8 -27.5(11) . . . . ?
C44 C49 C50 C51 151.0(8) . . . . ?
C45 C44 C49 C48 0.5(13) . . . . ?
C45 C44 C49 C50 -177.7(8) . . . . ?
C45 C46 C47 C48 -1.9(16) . . . . ?
C46 C47 C48 C49 0.8(15) . . . . ?
C47 C48 C49 C44 -0.1(14) . . . . ?
C47 C48 C49 C50 178.0(9) . . . . ?
C48 C49 C50 O8 154.3(8) . . . . ?
C48 C49 C50 C51 -27.1(12) . . . . ?
C49 C44 C45 C46 -1.6(14) . . . . ?
C49 C50 C51 C52 -178.2(8) . . . . ?
C50 C51 C52 O9 2.9(13) . . . . ?
C50 C51 C52 C53 -177.2(7) . . . . ?
C51 C52 C53 C54 -40.5(11) . . . . ?
C51 C52 C53 C58 140.1(8) . . . . ?
C52 C53 C54 C55 -178.6(8) . . . . ?
C52 C53 C58 C57 179.9(8) . . . . ?
C53 C54 C55 C56 -1.5(13) . . . . ?
C54 C53 C58 C57 0.5(13) . . . . ?
C54 C55 C56 C57 0.8(14) . . . . ?
C55 C56 C57 C58 0.5(14) . . . . ?
C56 C57 C58 C53 -1.2(14) . . . . ?
C58 C53 C54 C55 0.9(12) . . . . ?
C59 C60 C61 C62 1.7(14) . . . . ?
C59 C64 C65 O10 27.7(12) . . . . ?
C59 C64 C65 C66 -149.7(8) . . . . ?
C60 C59 C64 C63 0.4(13) . . . . ?
C60 C59 C64 C65 177.4(8) . . . . ?
C60 C61 C62 C63 -0.4(15) . . . . ?
C61 C62 C63 C64 -0.9(15) . . . . ?
C62 C63 C64 C59 0.9(14) . . . . ?
C62 C63 C64 C65 -176.0(9) . . . . ?
C63 C64 C65 O10 -155.3(8) . . . . ?
C63 C64 C65 C66 27.2(13) . . . . ?
C64 C59 C60 C61 -1.7(14) . . . . ?
C64 C65 C66 C67 173.0(8) . . . . ?
C65 C66 C67 O11 1.8(14) . . . . ?
C65 C66 C67 C68 179.9(8) . . . . ?
C66 C67 C68 C69 21.7(13) . . . . ?
C66 C67 C68 C73 -158.9(8) . . . . ?
C67 C68 C69 C70 179.8(10) . . . . ?
C67 C68 C73 C72 -179.6(8) . . . . ?
C68 C69 C70 C71 -0.4(18) . . . . ?
C69 C68 C73 C72 -0.1(14) . . . . ?
C69 C70 C71 C72 0.2(19) . . . . ?
C70 C71 C72 C73 0.0(17) . . . . ?
C71 C72 C73 C68 0.0(15) . . . . ?
C73 C68 C69 C70 0.3(15) . . . . ?

_shelx_SHELXL_version_number     2014/8
_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_8
_database_code_depnum_ccdc_archive 'CCDC 1486226'
_audit_update_record             
;
2016-11-04 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2016-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C150 H120 Dy4 N8 O24, 3(C2 H3 N)'
_chemical_formula_sum            'C156 H129 Dy4 N11 O24'
_chemical_formula_weight         3191.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.720(2)
_cell_length_b                   18.621(2)
_cell_length_c                   24.284(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.768(3)
_cell_angle_gamma                90
_cell_volume                     7072.8(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20209
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.672
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3196
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            71076
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_min         3.022
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9263
	          2theta: -15.0986
scan:
	Number of images: 300
	           Slice: -105.0000 - 45.0000
	     Image width: 0.5000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9263
	          2theta: -15.0986
scan:
	Number of images: 200
	           Slice: -105.0000 - -5.0000
	     Image width: 0.5000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9263
	          2theta: -15.0986
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.000282
_diffrn_orient_matrix_UB_12      0.055488
_diffrn_orient_matrix_UB_13      -0.031759
_diffrn_orient_matrix_UB_21      0.032116
_diffrn_orient_matrix_UB_22      0.021257
_diffrn_orient_matrix_UB_23      0.037425
_diffrn_orient_matrix_UB_31      0.033022
_diffrn_orient_matrix_UB_32      -0.008750
_diffrn_orient_matrix_UB_33      -0.023367
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13856
_reflns_number_total             16232
_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       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         16232
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+5.7538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0648
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C74-C75 = C74'-C75'
 1.54 with sigma of 0.01
 O12-C74 = O12-C74'
 1.42 with sigma of 0.01
 O12-H12
 0.87 with sigma of 0.01
 O12-H12A
 0.87 with sigma of 0.01
 C74-H12
 1.925183 with sigma of 0.02
 Dy1-H12
 3.053834 with sigma of 0.02
 C74'-H12A
 1.896097 with sigma of 0.02
 Dy1-H12A
 2.9129 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N5) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.02
Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C74') \\sim Ueq, Uanis(C75')
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H12A)=Sof(C74')=Sof(H74C)=Sof(H74D)=Sof(C75')=Sof(H75D)=Sof(H75E)=
 Sof(H75F)=1-FVAR(1)
 Sof(H12)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 FVAR(1)
 Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=
 Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=1-FVAR(2)
 Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=
 Sof(C48)=Sof(H48)=Sof(C49)=FVAR(2)
 Fixed Sof: N5(0.5) C76(0.5) C77(0.5) H77A(0.5) H77B(0.5) H77C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C74(H74A,H74B), C74'(H74C,H74D)
5.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C75(H75A,H75B,H75C), C75'(H75D,H75E,H75F)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C69(H69),
  C70(H70), C71(H71), C72(H72), C73(H73), C44A(H44A), C45A(H45A), C46A(H46A),
 C47A(H47A), C48A(H48A)
5.d Fitted hexagon refined as free rotating group:
 C44(C45,C46,C47,C48,C49), C44A(C45A,C46A,C47A,C48A,C49A)
5.e Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C79(H79A,H79B,H79C)
5.f Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.05876(2) 0.46965(2) 0.06892(2) 0.01315(3) Uani 1 1 d D . . . .
Dy2 Dy 0.22941(2) 0.52886(2) 0.29744(2) 0.01421(3) Uani 1 1 d . . . . .
O1 O 0.07251(10) 0.47485(8) -0.02677(6) 0.0165(3) Uani 1 1 d . . . . .
O2 O 0.01105(10) 0.48077(9) 0.15536(6) 0.0198(3) Uani 1 1 d . . . . .
O3 O 0.02768(11) 0.52272(10) 0.34268(7) 0.0259(4) Uani 1 1 d . . . . .
H3 H 0.0642 0.5355 0.3684 0.039 Uiso 1 1 calc GR . . . .
O4 O 0.12258(10) 0.36168(8) 0.09663(6) 0.0203(3) Uani 1 1 d . . . . .
O5 O -0.04393(10) 0.38026(8) 0.05174(6) 0.0194(3) Uani 1 1 d . . . . .
O6 O 0.16325(10) 0.63720(8) 0.27722(6) 0.0192(3) Uani 1 1 d . . . . .
O7 O 0.31682(10) 0.59626(9) 0.24579(7) 0.0214(3) Uani 1 1 d . . . . .
O8 O 0.34798(10) 0.55177(10) 0.35786(7) 0.0250(4) Uani 1 1 d . . . . .
O9 O 0.18185(10) 0.56011(9) 0.38303(6) 0.0205(3) Uani 1 1 d . . . . .
O10 O 0.32070(10) 0.44872(9) 0.26215(6) 0.0207(3) Uani 1 1 d . . . . .
O11 O 0.22199(10) 0.42099(8) 0.34464(6) 0.0197(3) Uani 1 1 d . . . . .
O12 O 0.08375(10) 0.59739(8) 0.06102(6) 0.0209(3) Uani 1 1 d D . . . .
H12 H 0.084(2) 0.6170(10) 0.0278(6) 0.031 Uiso 0.750(8) 1 d DR . P A 1
H12A H 0.069(5) 0.6127(10) 0.0271(7) 0.031 Uiso 0.250(8) 1 d DR . P A 2
N1 N 0.20814(12) 0.48552(9) 0.04843(7) 0.0151(3) Uani 1 1 d . . . . .
N2 N 0.16918(12) 0.49492(10) 0.15048(7) 0.0148(3) Uani 1 1 d . . . . .
N3 N 0.14404(11) 0.49879(10) 0.20359(7) 0.0158(3) Uani 1 1 d . . . . .
N4 N 0.06742(12) 0.51105(10) 0.29508(7) 0.0171(4) Uani 1 1 d . . . . .
C1 C 0.22369(14) 0.48663(12) -0.00529(9) 0.0176(4) Uani 1 1 d . . . . .
C2 C 0.15063(14) 0.47953(12) -0.04509(9) 0.0197(4) Uani 1 1 d . . . . .
C3 C 0.16544(16) 0.47940(16) -0.10012(10) 0.0313(6) Uani 1 1 d . . . . .
H3A H 0.1189 0.4726 -0.1278 0.038 Uiso 1 1 calc R . . . .
C4 C 0.24924(18) 0.4893(2) -0.11619(11) 0.0404(7) Uani 1 1 d . . . . .
H4 H 0.2570 0.4894 -0.1545 0.049 Uiso 1 1 calc R . . . .
C5 C 0.31858(16) 0.49861(18) -0.07860(10) 0.0341(6) Uani 1 1 d . . . . .
H5 H 0.3737 0.5058 -0.0905 0.041 Uiso 1 1 calc R . . . .
C6 C 0.30729(14) 0.49747(14) -0.02169(9) 0.0219(5) Uani 1 1 d . . . . .
C7 C 0.37359(15) 0.50975(14) 0.02062(10) 0.0244(5) Uani 1 1 d . . . . .
H7 H 0.4301 0.5181 0.0116 0.029 Uiso 1 1 calc R . . . .
C8 C 0.35671(14) 0.50973(13) 0.07488(10) 0.0216(5) Uani 1 1 d . . . . .
H8 H 0.4012 0.5182 0.1036 0.026 Uiso 1 1 calc R . . . .
C9 C 0.27238(14) 0.49701(12) 0.08744(9) 0.0169(4) Uani 1 1 d . . . . .
C10 C 0.24947(14) 0.49865(12) 0.14457(9) 0.0169(4) Uani 1 1 d . . . . .
H10 H 0.2915 0.5023 0.1754 0.020 Uiso 1 1 calc R . . . .
C11 C 0.05937(14) 0.49169(12) 0.19965(8) 0.0163(4) Uani 1 1 d . . . . .
C12 C 0.01651(14) 0.50012(13) 0.25145(9) 0.0180(4) Uani 1 1 d . . . . .
C13 C -0.07895(15) 0.49932(17) 0.24813(10) 0.0295(6) Uani 1 1 d . . . . .
H13A H -0.1024 0.4897 0.2099 0.044 Uiso 1 1 calc R . . . .
H13B H -0.0976 0.4617 0.2724 0.044 Uiso 1 1 calc R . . . .
H13C H -0.0995 0.5460 0.2599 0.044 Uiso 1 1 calc R . . . .
C14 C 0.22414(15) 0.28073(14) 0.17820(10) 0.0261(5) Uani 1 1 d . . . . .
H14 H 0.2328 0.3312 0.1805 0.031 Uiso 1 1 calc R . . . .
C15 C 0.28034(16) 0.23481(15) 0.20854(12) 0.0328(6) Uani 1 1 d . . . . .
H15 H 0.3268 0.2539 0.2321 0.039 Uiso 1 1 calc R . . . .
C16 C 0.26894(16) 0.16155(15) 0.20454(12) 0.0336(6) Uani 1 1 d . . . . .
H16 H 0.3076 0.1303 0.2254 0.040 Uiso 1 1 calc R . . . .
C17 C 0.20127(17) 0.13331(14) 0.17018(12) 0.0311(6) Uani 1 1 d . . . . .
H17 H 0.1943 0.0828 0.1669 0.037 Uiso 1 1 calc R . . . .
C18 C 0.14369(16) 0.17891(13) 0.14058(11) 0.0261(5) Uani 1 1 d . . . . .
H18 H 0.0966 0.1595 0.1177 0.031 Uiso 1 1 calc R . . . .
C19 C 0.15473(14) 0.25300(12) 0.14427(10) 0.0212(5) Uani 1 1 d . . . . .
C20 C 0.09241(14) 0.30388(12) 0.11441(9) 0.0198(4) Uani 1 1 d . . . . .
C21 C 0.00522(15) 0.28527(13) 0.11021(10) 0.0230(5) Uani 1 1 d . . . . .
H21 H -0.0107 0.2434 0.1291 0.028 Uiso 1 1 calc R . . . .
C22 C -0.05909(14) 0.32430(12) 0.08016(9) 0.0188(4) Uani 1 1 d . . . . .
C23 C -0.15039(14) 0.30139(12) 0.07962(10) 0.0206(4) Uani 1 1 d . . . . .
C24 C -0.17709(15) 0.25193(14) 0.11773(11) 0.0270(5) Uani 1 1 d . . . . .
H24 H -0.1360 0.2306 0.1441 0.032 Uiso 1 1 calc R . . . .
C25 C -0.26267(16) 0.23366(14) 0.11748(12) 0.0327(6) Uani 1 1 d . . . . .
H25 H -0.2797 0.2000 0.1436 0.039 Uiso 1 1 calc R . . . .
C26 C -0.32328(16) 0.26416(14) 0.07943(12) 0.0320(6) Uani 1 1 d . . . . .
H26 H -0.3818 0.2514 0.0792 0.038 Uiso 1 1 calc R . . . .
C27 C -0.29792(17) 0.31336(15) 0.04172(12) 0.0339(6) Uani 1 1 d . . . . .
H27 H -0.3393 0.3348 0.0156 0.041 Uiso 1 1 calc R . . . .
C28 C -0.21218(16) 0.33165(14) 0.04177(11) 0.0289(5) Uani 1 1 d . . . . .
H28 H -0.1956 0.3654 0.0155 0.035 Uiso 1 1 calc R . . . .
C29 C 0.01133(16) 0.70395(14) 0.24322(10) 0.0276(5) Uani 1 1 d . . . . .
H29 H 0.0095 0.6582 0.2604 0.033 Uiso 1 1 calc R . . . .
C30 C -0.06355(18) 0.74264(17) 0.23117(12) 0.0380(7) Uani 1 1 d . . . . .
H30 H -0.1167 0.7229 0.2391 0.046 Uiso 1 1 calc R . . . .
C31 C -0.0607(2) 0.81003(17) 0.20754(12) 0.0427(8) Uani 1 1 d . . . . .
H31 H -0.1119 0.8369 0.1996 0.051 Uiso 1 1 calc R . . . .
C32 C 0.0162(2) 0.83823(16) 0.19549(11) 0.0416(7) Uani 1 1 d . . . . .
H32 H 0.0177 0.8847 0.1795 0.050 Uiso 1 1 calc R . . . .
C33 C 0.09145(19) 0.79985(14) 0.20637(11) 0.0313(6) Uani 1 1 d . . . . .
H33 H 0.1441 0.8197 0.1976 0.038 Uiso 1 1 calc R . . . .
C34 C 0.08925(15) 0.73167(12) 0.23037(9) 0.0220(5) Uani 1 1 d . . . . .
C35 C 0.16664(15) 0.68525(12) 0.24041(9) 0.0197(4) Uani 1 1 d . . . . .
C36 C 0.23591(15) 0.69435(13) 0.20857(10) 0.0245(5) Uani 1 1 d . . . . .
H36 H 0.2340 0.7328 0.1828 0.029 Uiso 1 1 calc R . . . .
C37 C 0.30720(14) 0.64932(12) 0.21320(9) 0.0211(5) Uani 1 1 d . . . . .
C38 C 0.37883(15) 0.66098(13) 0.17731(10) 0.0247(5) Uani 1 1 d . . . . .
C39 C 0.45942(16) 0.63332(14) 0.19523(11) 0.0288(5) Uani 1 1 d . . . . .
H39 H 0.4685 0.6103 0.2302 0.035 Uiso 1 1 calc R . . . .
C40 C 0.52659(17) 0.63925(16) 0.16218(12) 0.0364(6) Uani 1 1 d . . . . .
H40 H 0.5814 0.6208 0.1749 0.044 Uiso 1 1 calc R . . . .
C41 C 0.51360(18) 0.67188(18) 0.11103(12) 0.0421(7) Uani 1 1 d . . . . .
H41 H 0.5590 0.6749 0.0881 0.050 Uiso 1 1 calc R . . . .
C42 C 0.4347(2) 0.69999(18) 0.09332(13) 0.0434(7) Uani 1 1 d . . . . .
H42 H 0.4261 0.7233 0.0584 0.052 Uiso 1 1 calc R . . . .
C43 C 0.36714(18) 0.69457(16) 0.12621(11) 0.0345(6) Uani 1 1 d . . . . .
H43 H 0.3128 0.7140 0.1135 0.041 Uiso 1 1 calc R . . . .
C44 C 0.5183(3) 0.5617(3) 0.38934(18) 0.0337(15) Uani 0.549(11) 1 d . . P B 1
H44 H 0.4996 0.5388 0.3553 0.040 Uiso 0.549(11) 1 calc R . P B 1
C45 C 0.6047(3) 0.5758(4) 0.4029(2) 0.0438(18) Uani 0.549(11) 1 d G . P B 1
H45 H 0.6450 0.5626 0.3781 0.053 Uiso 0.549(11) 1 calc R . P B 1
C46 C 0.6320(2) 0.6094(3) 0.4527(2) 0.051(3) Uani 0.549(11) 1 d G . P B 1
H46 H 0.6910 0.6190 0.4619 0.062 Uiso 0.549(11) 1 calc R . P B 1
C47 C 0.5729(3) 0.6288(4) 0.4889(2) 0.059(2) Uani 0.549(11) 1 d G . P B 1
H47 H 0.5916 0.6517 0.5229 0.070 Uiso 0.549(11) 1 calc R . P B 1
C48 C 0.4865(3) 0.6147(5) 0.4754(2) 0.047(2) Uani 0.549(11) 1 d G . P B 1
H48 H 0.4462 0.6279 0.5001 0.056 Uiso 0.549(11) 1 calc R . P B 1
C49 C 0.4592(2) 0.5811(3) 0.42558(19) 0.032(3) Uani 0.549(11) 1 d G . P B 1
C50 C 0.36576(15) 0.56199(14) 0.40907(10) 0.0262(5) Uani 1 1 d . . . . .
C51 C 0.30490(16) 0.56205(17) 0.44760(10) 0.0328(6) Uani 1 1 d . . . . .
H51 H 0.3248 0.5622 0.4859 0.039 Uiso 1 1 calc R . . . .
C52 C 0.21673(15) 0.56187(14) 0.43283(9) 0.0237(5) Uani 1 1 d . . . . .
C53 C 0.15656(16) 0.56693(15) 0.47656(10) 0.0281(5) Uani 1 1 d . . . . .
C54 C 0.1717(2) 0.53122(19) 0.52752(12) 0.0469(8) Uani 1 1 d . . . . .
H54 H 0.2228 0.5044 0.5358 0.056 Uiso 1 1 calc R . . . .
C55 C 0.1116(2) 0.5351(2) 0.56610(13) 0.0579(10) Uani 1 1 d . . . . .
H55 H 0.1215 0.5107 0.6005 0.069 Uiso 1 1 calc R . . . .
C56 C 0.0373(2) 0.5747(2) 0.55390(13) 0.0537(9) Uani 1 1 d . . . . .
H56 H -0.0034 0.5780 0.5802 0.064 Uiso 1 1 calc R . . . .
C57 C 0.0230(2) 0.6087(2) 0.50468(13) 0.0518(9) Uani 1 1 d . . . . .
H57 H -0.0282 0.6354 0.4966 0.062 Uiso 1 1 calc R . . . .
C58 C 0.08188(19) 0.60525(17) 0.46555(12) 0.0398(7) Uani 1 1 d . . . . .
H58 H 0.0705 0.6294 0.4312 0.048 Uiso 1 1 calc R . . . .
C59 C 0.47560(17) 0.43844(15) 0.22207(11) 0.0298(6) Uani 1 1 d . . . . .
H59 H 0.4455 0.4827 0.2189 0.036 Uiso 1 1 calc R . . . .
C60 C 0.54783(19) 0.42903(17) 0.19411(12) 0.0400(7) Uani 1 1 d . . . . .
H60 H 0.5673 0.4671 0.1725 0.048 Uiso 1 1 calc R . . . .
C61 C 0.59126(19) 0.36450(18) 0.19767(13) 0.0428(7) Uani 1 1 d . . . . .
H61 H 0.6401 0.3578 0.1781 0.051 Uiso 1 1 calc R . . . .
C62 C 0.56340(18) 0.30976(17) 0.22983(12) 0.0392(7) Uani 1 1 d . . . . .
H62 H 0.5932 0.2653 0.2322 0.047 Uiso 1 1 calc R . . . .
C63 C 0.49203(16) 0.31911(14) 0.25881(11) 0.0289(5) Uani 1 1 d . . . . .
H63 H 0.4742 0.2814 0.2813 0.035 Uiso 1 1 calc R . . . .
C64 C 0.44681(15) 0.38348(13) 0.25487(9) 0.0225(5) Uani 1 1 d . . . . .
C65 C 0.36766(14) 0.39796(12) 0.28318(9) 0.0186(4) Uani 1 1 d . . . . .
C66 C 0.34832(14) 0.35793(13) 0.32882(10) 0.0218(5) Uani 1 1 d . . . . .
H66 H 0.3873 0.3218 0.3429 0.026 Uiso 1 1 calc R . . . .
C67 C 0.27324(14) 0.36882(12) 0.35493(9) 0.0189(4) Uani 1 1 d . . . . .
C68 C 0.25047(14) 0.31646(13) 0.39809(10) 0.0223(5) Uani 1 1 d . . . . .
C69 C 0.20285(17) 0.33936(15) 0.43968(11) 0.0313(6) Uani 1 1 d . . . . .
H69 H 0.1833 0.3876 0.4402 0.038 Uiso 1 1 calc R . . . .
C70 C 0.18358(19) 0.29149(19) 0.48082(13) 0.0429(7) Uani 1 1 d . . . . .
H70 H 0.1524 0.3079 0.5099 0.052 Uiso 1 1 calc R . . . .
C71 C 0.20901(19) 0.22123(18) 0.47982(14) 0.0470(8) Uani 1 1 d . . . . .
H71 H 0.1954 0.1891 0.5080 0.056 Uiso 1 1 calc R . . . .
C72 C 0.2545(2) 0.19721(18) 0.43778(15) 0.0507(9) Uani 1 1 d . . . . .
H72 H 0.2716 0.1483 0.4367 0.061 Uiso 1 1 calc R . . . .
C73 C 0.27536(18) 0.24468(15) 0.39689(13) 0.0373(7) Uani 1 1 d . . . . .
H73 H 0.3068 0.2280 0.3680 0.045 Uiso 1 1 calc R . . . .
C74 C 0.0393(3) 0.6489(2) 0.0926(2) 0.0308(11) Uani 0.750(8) 1 d D U P A 1
H74A H 0.0619 0.6463 0.1320 0.037 Uiso 0.750(8) 1 calc R . P A 1
H74B H -0.0223 0.6367 0.0898 0.037 Uiso 0.750(8) 1 calc R . P A 1
C75 C 0.0501(4) 0.7243(2) 0.07147(18) 0.0539(16) Uani 0.750(8) 1 d D U P A 1
H75A H 0.0195 0.7580 0.0934 0.081 Uiso 0.750(8) 1 calc R . P A 1
H75B H 0.1110 0.7367 0.0748 0.081 Uiso 0.750(8) 1 calc R . P A 1
H75C H 0.0268 0.7271 0.0326 0.081 Uiso 0.750(8) 1 calc R . P A 1
C74' C 0.0742(7) 0.6576(7) 0.0959(6) 0.032(3) Uani 0.250(8) 1 d D U P A 2
H74C H 0.1189 0.6938 0.0907 0.038 Uiso 0.250(8) 1 calc R . P A 2
H74D H 0.0804 0.6424 0.1352 0.038 Uiso 0.250(8) 1 calc R . P A 2
C75' C -0.0142(7) 0.6903(7) 0.0811(6) 0.046(4) Uani 0.250(8) 1 d D U P A 2
H75D H -0.0215 0.7319 0.1049 0.069 Uiso 0.250(8) 1 calc R . P A 2
H75E H -0.0198 0.7055 0.0423 0.069 Uiso 0.250(8) 1 calc R . P A 2
H75F H -0.0581 0.6543 0.0866 0.069 Uiso 0.250(8) 1 calc R . P A 2
N5 N 0.7224(4) 0.4575(4) 0.3104(3) 0.066(2) Uani 0.5 1 d . U P . .
C76 C 0.6865(5) 0.4300(4) 0.3365(3) 0.0527(17) Uani 0.5 1 d . U P . .
C77 C 0.6351(8) 0.3962(5) 0.3716(3) 0.106(4) Uani 0.5 1 d . U P . .
H77A H 0.6696 0.3827 0.4059 0.160 Uiso 0.5 1 calc GR . P . .
H77B H 0.6099 0.3530 0.3536 0.160 Uiso 0.5 1 calc GR . P . .
H77C H 0.5894 0.4289 0.3802 0.160 Uiso 0.5 1 calc GR . P . .
N6 N 0.48645(18) 0.35558(18) 0.02721(12) 0.0562(8) Uani 1 1 d . . . . .
C78 C 0.4438(2) 0.33481(18) 0.05833(13) 0.0432(7) Uani 1 1 d . . . . .
C79 C 0.3879(3) 0.3103(2) 0.09879(16) 0.0672(11) Uani 1 1 d . . . . .
H79A H 0.4113 0.3255 0.1359 0.101 Uiso 1 1 calc GR . . . .
H79B H 0.3839 0.2578 0.0975 0.101 Uiso 1 1 calc GR . . . .
H79C H 0.3308 0.3310 0.0902 0.101 Uiso 1 1 calc GR . . . .
C44A C 0.5088(4) 0.5961(5) 0.3892(2) 0.041(2) Uani 0.451(11) 1 d . . P B 2
H44A H 0.4860 0.5993 0.3515 0.050 Uiso 0.451(11) 1 calc R . P B 2
C45A C 0.5937(4) 0.6140(6) 0.4044(3) 0.057(3) Uani 0.451(11) 1 d G . P B 2
H45A H 0.6290 0.6295 0.3772 0.068 Uiso 0.451(11) 1 calc R . P B 2
C46A C 0.6270(3) 0.6092(4) 0.4595(3) 0.058(5) Uani 0.451(11) 1 d G . P B 2
H46A H 0.6851 0.6215 0.4699 0.069 Uiso 0.451(11) 1 calc R . P B 2
C47A C 0.5755(3) 0.5865(5) 0.4994(2) 0.047(2) Uani 0.451(11) 1 d G . P B 2
H47A H 0.5982 0.5833 0.5371 0.056 Uiso 0.451(11) 1 calc R . P B 2
C48A C 0.4905(3) 0.5686(5) 0.48418(19) 0.0346(19) Uani 0.451(11) 1 d G . P B 2
H48A H 0.4553 0.5531 0.5114 0.041 Uiso 0.451(11) 1 calc R . P B 2
C49A C 0.4572(3) 0.5734(3) 0.4291(2) 0.024(3) Uani 0.451(11) 1 d G . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.8277(4) 3_565 ?
Dy1 O1 2.3573(15) . ?
Dy1 O1 2.4392(15) 3_565 ?
Dy1 O2 2.3082(15) . ?
Dy1 O4 2.3165(16) . ?
Dy1 O5 2.3272(15) . ?
Dy1 O12 2.4215(16) . ?
Dy1 N1 2.4665(18) . ?
Dy1 N2 2.5430(18) . ?
Dy2 O6 2.2999(15) . ?
Dy2 O7 2.3201(15) . ?
Dy2 O8 2.2933(16) . ?
Dy2 O9 2.3514(15) . ?
Dy2 O10 2.2954(15) . ?
Dy2 O11 2.3214(16) . ?
Dy2 N3 2.5872(18) . ?
Dy2 N4 2.5629(19) . ?
O1 Dy1 2.4393(15) 3_565 ?
O1 C2 1.350(3) . ?
O2 C11 1.269(3) . ?
O3 H3 0.8400 . ?
O3 N4 1.385(2) . ?
O4 C20 1.269(3) . ?
O5 C22 1.285(3) . ?
O6 C35 1.270(3) . ?
O7 C37 1.266(3) . ?
O8 C50 1.261(3) . ?
O9 C52 1.277(3) . ?
O10 C65 1.274(3) . ?
O11 C67 1.271(3) . ?
O12 H12 0.886(9) . ?
O12 H12A 0.882(10) . ?
O12 C74 1.451(4) . ?
O12 C74' 1.423(8) . ?
N1 C1 1.351(3) . ?
N1 C9 1.331(3) . ?
N2 N3 1.388(2) . ?
N2 C10 1.286(3) . ?
N3 C11 1.331(3) . ?
N4 C12 1.278(3) . ?
C1 C2 1.431(3) . ?
C1 C6 1.425(3) . ?
C2 C3 1.379(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.423(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.361(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(3) . ?
C6 C7 1.407(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.410(3) . ?
C9 C10 1.468(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.494(3) . ?
C12 C13 1.495(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C14 C19 1.398(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(3) . ?
C19 C20 1.497(3) . ?
C20 C21 1.408(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C22 C23 1.496(3) . ?
C23 C24 1.400(3) . ?
C23 C28 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.386(3) . ?
C29 C34 1.393(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.399(3) . ?
C34 C35 1.492(3) . ?
C35 C36 1.408(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(3) . ?
C37 C38 1.507(3) . ?
C38 C39 1.396(4) . ?
C38 C43 1.385(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.395(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 C50 1.526(4) . ?
C50 C51 1.404(4) . ?
C50 C49A 1.485(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.396(3) . ?
C52 C53 1.495(3) . ?
C53 C54 1.404(4) . ?
C53 C58 1.377(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.398(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.351(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.393(4) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.391(4) . ?
C59 C64 1.400(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.380(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.382(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.394(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.392(3) . ?
C64 C65 1.505(3) . ?
C65 C66 1.394(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.409(3) . ?
C67 C68 1.501(3) . ?
C68 C69 1.384(3) . ?
C68 C73 1.394(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.395(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.369(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.378(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.393(4) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.510(5) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C74' H74C 0.9900 . ?
C74' H74D 0.9900 . ?
C74' C75' 1.527(9) . ?
C75' H75D 0.9800 . ?
C75' H75E 0.9800 . ?
C75' H75F 0.9800 . ?
N5 C76 1.026(10) . ?
C76 C77 1.385(12) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
N6 C78 1.128(4) . ?
C78 C79 1.456(5) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C44A H44A 0.9500 . ?
C44A C45A 1.3900 . ?
C44A C49A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C46A 1.3900 . ?
C46A H46A 0.9500 . ?
C46A C47A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C48A 1.3900 . ?
C48A H48A 0.9500 . ?
C48A C49A 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 Dy1 36.33(3) 3_565 3_565 ?
O1 Dy1 Dy1 37.81(4) . 3_565 ?
O1 Dy1 O1 74.13(6) . 3_565 ?
O1 Dy1 O12 81.37(5) . . ?
O1 Dy1 N1 67.22(6) . . ?
O1 Dy1 N1 130.33(5) 3_565 . ?
O1 Dy1 N2 136.96(5) 3_565 . ?
O1 Dy1 N2 129.58(5) . . ?
O2 Dy1 Dy1 126.61(4) . 3_565 ?
O2 Dy1 O1 90.29(5) . 3_565 ?
O2 Dy1 O1 164.40(5) . . ?
O2 Dy1 O4 89.11(6) . . ?
O2 Dy1 O5 86.81(5) . . ?
O2 Dy1 O12 93.10(6) . . ?
O2 Dy1 N1 125.14(6) . . ?
O2 Dy1 N2 62.21(6) . . ?
O4 Dy1 Dy1 131.85(4) . 3_565 ?
O4 Dy1 O1 144.40(5) . 3_565 ?
O4 Dy1 O1 104.01(5) . . ?
O4 Dy1 O5 72.76(6) . . ?
O4 Dy1 O12 143.76(5) . . ?
O4 Dy1 N1 76.65(6) . . ?
O4 Dy1 N2 72.09(6) . . ?
O5 Dy1 Dy1 77.84(4) . 3_565 ?
O5 Dy1 O1 89.04(5) . . ?
O5 Dy1 O1 71.67(5) . 3_565 ?
O5 Dy1 O12 143.47(5) . . ?
O5 Dy1 N1 134.98(6) . . ?
O5 Dy1 N2 132.75(5) . . ?
O12 Dy1 Dy1 73.06(4) . 3_565 ?
O12 Dy1 O1 71.80(5) . 3_565 ?
O12 Dy1 N1 72.61(6) . . ?
O12 Dy1 N2 77.08(5) . . ?
N1 Dy1 Dy1 100.02(4) . 3_565 ?
N1 Dy1 N2 62.98(6) . . ?
N2 Dy1 Dy1 149.12(4) . 3_565 ?
O6 Dy2 O7 71.93(5) . . ?
O6 Dy2 O9 78.15(5) . . ?
O6 Dy2 O11 145.12(5) . . ?
O6 Dy2 N3 79.53(6) . . ?
O6 Dy2 N4 71.45(6) . . ?
O7 Dy2 O9 127.03(6) . . ?
O7 Dy2 O11 142.83(5) . . ?
O7 Dy2 N3 85.63(6) . . ?
O7 Dy2 N4 134.35(6) . . ?
O8 Dy2 O6 107.13(6) . . ?
O8 Dy2 O7 75.98(6) . . ?
O8 Dy2 O9 72.47(6) . . ?
O8 Dy2 O10 82.03(6) . . ?
O8 Dy2 O11 85.58(6) . . ?
O8 Dy2 N3 156.94(6) . . ?
O8 Dy2 N4 141.29(6) . . ?
O9 Dy2 N3 130.49(5) . . ?
O9 Dy2 N4 69.41(6) . . ?
O10 Dy2 O6 140.96(5) . . ?
O10 Dy2 O7 73.93(6) . . ?
O10 Dy2 O9 139.22(6) . . ?
O10 Dy2 O11 71.71(5) . . ?
O10 Dy2 N3 79.56(6) . . ?
O10 Dy2 N4 124.37(6) . . ?
O11 Dy2 O9 75.02(6) . . ?
O11 Dy2 N3 101.55(6) . . ?
O11 Dy2 N4 78.46(6) . . ?
N4 Dy2 N3 61.71(6) . . ?
Dy1 O1 Dy1 105.87(6) . 3_565 ?
C2 O1 Dy1 120.26(13) . . ?
C2 O1 Dy1 126.40(13) . 3_565 ?
C11 O2 Dy1 124.30(14) . . ?
N4 O3 H3 109.5 . . ?
C20 O4 Dy1 132.00(14) . . ?
C22 O5 Dy1 130.27(14) . . ?
C35 O6 Dy2 135.93(14) . . ?
C37 O7 Dy2 136.08(14) . . ?
C50 O8 Dy2 138.09(15) . . ?
C52 O9 Dy2 134.34(15) . . ?
C65 O10 Dy2 133.73(14) . . ?
C67 O11 Dy2 134.13(14) . . ?
Dy1 O12 H12 119.5(14) . . ?
Dy1 O12 H12A 111.1(16) . . ?
C74 O12 Dy1 121.1(2) . . ?
C74 O12 H12 104.6(14) . . ?
C74' O12 Dy1 134.4(7) . . ?
C74' O12 H12A 105.5(18) . . ?
C1 N1 Dy1 117.70(14) . . ?
C9 N1 Dy1 123.06(14) . . ?
C9 N1 C1 119.12(19) . . ?
N3 N2 Dy1 119.84(13) . . ?
C10 N2 Dy1 121.57(14) . . ?
C10 N2 N3 118.36(18) . . ?
N2 N3 Dy2 131.21(13) . . ?
C11 N3 Dy2 120.75(13) . . ?
C11 N3 N2 107.68(17) . . ?
O3 N4 Dy2 119.43(13) . . ?
C12 N4 Dy2 125.25(14) . . ?
C12 N4 O3 114.78(18) . . ?
N1 C1 C2 116.09(19) . . ?
N1 C1 C6 122.2(2) . . ?
C6 C1 C2 121.6(2) . . ?
O1 C2 C1 118.57(19) . . ?
O1 C2 C3 124.5(2) . . ?
C3 C2 C1 116.9(2) . . ?
C2 C3 H3A 119.5 . . ?
C2 C3 C4 121.1(2) . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.3(2) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(2) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 119.1(2) . . ?
C7 C6 C1 117.1(2) . . ?
C7 C6 C5 123.8(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
N1 C9 C8 122.4(2) . . ?
N1 C9 C10 115.80(19) . . ?
C8 C9 C10 121.8(2) . . ?
N2 C10 C9 116.17(19) . . ?
N2 C10 H10 121.9 . . ?
C9 C10 H10 121.9 . . ?
O2 C11 N3 125.86(19) . . ?
O2 C11 C12 116.63(19) . . ?
N3 C11 C12 117.46(19) . . ?
N4 C12 C11 114.63(19) . . ?
N4 C12 C13 126.0(2) . . ?
C11 C12 C13 119.26(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C19 120.2(2) . . ?
C19 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C20 119.1(2) . . ?
C18 C19 C14 119.3(2) . . ?
C18 C19 C20 121.7(2) . . ?
O4 C20 C19 116.93(19) . . ?
O4 C20 C21 125.3(2) . . ?
C21 C20 C19 117.7(2) . . ?
C20 C21 H21 118.0 . . ?
C22 C21 C20 124.1(2) . . ?
C22 C21 H21 118.0 . . ?
O5 C22 C21 122.8(2) . . ?
O5 C22 C23 117.12(19) . . ?
C21 C22 C23 120.1(2) . . ?
C24 C23 C22 122.2(2) . . ?
C28 C23 C22 119.8(2) . . ?
C28 C23 C24 117.9(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.4(2) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 121.0(2) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C34 120.5(3) . . ?
C34 C29 H29 119.8 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.5(3) . . ?
C34 C33 H33 120.3 . . ?
C29 C34 C33 119.3(2) . . ?
C29 C34 C35 118.0(2) . . ?
C33 C34 C35 122.7(2) . . ?
O6 C35 C34 115.6(2) . . ?
O6 C35 C36 124.1(2) . . ?
C36 C35 C34 120.2(2) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.9(2) . . ?
C37 C36 H36 118.6 . . ?
O7 C37 C36 124.3(2) . . ?
O7 C37 C38 115.1(2) . . ?
C36 C37 C38 120.5(2) . . ?
C39 C38 C37 118.3(2) . . ?
C43 C38 C37 122.9(2) . . ?
C43 C38 C39 118.7(2) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(3) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 C42 120.4(3) . . ?
C38 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C49 120.0 . . ?
C49 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C44 C49 C50 117.4(3) . . ?
C48 C49 C44 120.0 . . ?
C48 C49 C50 122.6(3) . . ?
O8 C50 C49 114.0(3) . . ?
O8 C50 C51 124.0(2) . . ?
O8 C50 C49A 117.1(3) . . ?
C51 C50 C49 121.8(3) . . ?
C51 C50 C49A 118.9(3) . . ?
C50 C51 H51 118.2 . . ?
C52 C51 C50 123.7(2) . . ?
C52 C51 H51 118.2 . . ?
O9 C52 C51 124.3(2) . . ?
O9 C52 C53 115.6(2) . . ?
C51 C52 C53 120.0(2) . . ?
C54 C53 C52 122.2(2) . . ?
C58 C53 C52 118.9(2) . . ?
C58 C53 C54 118.9(3) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(3) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.7(3) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0(3) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 119.4 . . ?
C56 C57 C58 121.2(3) . . ?
C58 C57 H57 119.4 . . ?
C53 C58 C57 120.2(3) . . ?
C53 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C60 C59 H59 119.6 . . ?
C60 C59 C64 120.8(2) . . ?
C64 C59 H59 119.6 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.1(3) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.6(2) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.7(3) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.3(2) . . ?
C64 C63 H63 119.9 . . ?
C59 C64 C65 117.3(2) . . ?
C63 C64 C59 118.5(2) . . ?
C63 C64 C65 124.3(2) . . ?
O10 C65 C64 114.96(19) . . ?
O10 C65 C66 123.5(2) . . ?
C66 C65 C64 121.6(2) . . ?
C65 C66 H66 118.7 . . ?
C65 C66 C67 122.7(2) . . ?
C67 C66 H66 118.7 . . ?
O11 C67 C66 124.4(2) . . ?
O11 C67 C68 116.29(19) . . ?
C66 C67 C68 119.3(2) . . ?
C69 C68 C67 119.6(2) . . ?
C69 C68 C73 119.0(2) . . ?
C73 C68 C67 121.4(2) . . ?
C68 C69 H69 120.1 . . ?
C68 C69 C70 119.9(3) . . ?
C70 C69 H69 120.1 . . ?
C69 C70 H70 119.6 . . ?
C71 C70 C69 120.9(3) . . ?
C71 C70 H70 119.6 . . ?
C70 C71 H71 120.1 . . ?
C70 C71 C72 119.8(3) . . ?
C72 C71 H71 120.1 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 119.9(3) . . ?
C73 C72 H72 120.0 . . ?
C68 C73 H73 119.8 . . ?
C72 C73 C68 120.5(3) . . ?
C72 C73 H73 119.8 . . ?
O12 C74 H74A 109.4 . . ?
O12 C74 H74B 109.4 . . ?
O12 C74 C75 111.0(4) . . ?
H74A C74 H74B 108.0 . . ?
C75 C74 H74A 109.4 . . ?
C75 C74 H74B 109.4 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O12 C74' H74C 109.9 . . ?
O12 C74' H74D 109.9 . . ?
O12 C74' C75' 108.7(8) . . ?
H74C C74' H74D 108.3 . . ?
C75' C74' H74C 109.9 . . ?
C75' C74' H74D 109.9 . . ?
C74' C75' H75D 109.5 . . ?
C74' C75' H75E 109.5 . . ?
C74' C75' H75F 109.5 . . ?
H75D C75' H75E 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
N5 C76 C77 176.9(11) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N6 C78 C79 178.2(4) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C45A C44A H44A 120.0 . . ?
C45A C44A C49A 120.0 . . ?
C49A C44A H44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C44A C49A C50 115.4(4) . . ?
C48A C49A C50 124.4(4) . . ?
C48A C49A C44A 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O9 0.84 1.90 2.616(2) 141.8 .

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 C2 C1 -4.6(3) . . . . ?
Dy1 O1 C2 C1 140.86(16) 3_565 . . . ?
Dy1 O1 C2 C3 -37.8(3) 3_565 . . . ?
Dy1 O1 C2 C3 176.8(2) . . . . ?
Dy1 O2 C11 N3 0.4(3) . . . . ?
Dy1 O2 C11 C12 177.79(14) . . . . ?
Dy1 O4 C20 C19 -162.07(15) . . . . ?
Dy1 O4 C20 C21 15.3(3) . . . . ?
Dy1 O5 C22 C21 -35.2(3) . . . . ?
Dy1 O5 C22 C23 145.31(16) . . . . ?
Dy1 O12 C74 C75 -167.3(3) . . . . ?
Dy1 O12 C74' C75' -92.8(13) . . . . ?
Dy1 N1 C1 C2 1.0(2) . . . . ?
Dy1 N1 C1 C6 178.23(17) . . . . ?
Dy1 N1 C9 C8 -176.58(16) . . . . ?
Dy1 N1 C9 C10 1.0(3) . . . . ?
Dy1 N2 N3 Dy2 -176.55(8) . . . . ?
Dy1 N2 N3 C11 -3.6(2) . . . . ?
Dy1 N2 C10 C9 7.8(3) . . . . ?
Dy2 O6 C35 C34 156.72(15) . . . . ?
Dy2 O6 C35 C36 -20.8(4) . . . . ?
Dy2 O7 C37 C36 15.3(4) . . . . ?
Dy2 O7 C37 C38 -163.48(15) . . . . ?
Dy2 O8 C50 C49 -175.4(3) . . . . ?
Dy2 O8 C50 C51 -0.6(4) . . . . ?
Dy2 O8 C50 C49A 178.4(3) . . . . ?
Dy2 O9 C52 C51 17.9(4) . . . . ?
Dy2 O9 C52 C53 -164.58(17) . . . . ?
Dy2 O10 C65 C64 -150.82(16) . . . . ?
Dy2 O10 C65 C66 29.4(3) . . . . ?
Dy2 O11 C67 C66 -13.3(3) . . . . ?
Dy2 O11 C67 C68 166.53(15) . . . . ?
Dy2 N3 C11 O2 176.09(17) . . . . ?
Dy2 N3 C11 C12 -1.3(3) . . . . ?
Dy2 N4 C12 C11 5.2(3) . . . . ?
Dy2 N4 C12 C13 -171.32(19) . . . . ?
O1 C2 C3 C4 175.8(3) . . . . ?
O2 C11 C12 N4 -180.0(2) . . . . ?
O2 C11 C12 C13 -3.2(3) . . . . ?
O3 N4 C12 C11 176.70(18) . . . . ?
O3 N4 C12 C13 0.2(3) . . . . ?
O4 C20 C21 C22 7.8(4) . . . . ?
O5 C22 C23 C24 -165.7(2) . . . . ?
O5 C22 C23 C28 11.7(3) . . . . ?
O6 C35 C36 C37 2.2(4) . . . . ?
O7 C37 C38 C39 -23.3(3) . . . . ?
O7 C37 C38 C43 153.3(2) . . . . ?
O8 C50 C51 C52 -10.3(5) . . . . ?
O8 C50 C49A C44A 21.4(6) . . . . ?
O8 C50 C49A C48A -164.2(5) . . . . ?
O9 C52 C53 C54 143.2(3) . . . . ?
O9 C52 C53 C58 -33.8(4) . . . . ?
O10 C65 C66 C67 1.9(4) . . . . ?
O11 C67 C68 C69 -27.8(3) . . . . ?
O11 C67 C68 C73 151.4(2) . . . . ?
N1 C1 C2 O1 2.2(3) . . . . ?
N1 C1 C2 C3 -179.0(2) . . . . ?
N1 C1 C6 C5 -179.4(2) . . . . ?
N1 C1 C6 C7 -2.3(3) . . . . ?
N1 C9 C10 N2 -5.7(3) . . . . ?
N2 N3 C11 O2 2.3(3) . . . . ?
N2 N3 C11 C12 -175.12(19) . . . . ?
N3 N2 C10 C9 -177.78(18) . . . . ?
N3 C11 C12 N4 -2.3(3) . . . . ?
N3 C11 C12 C13 174.4(2) . . . . ?
C1 N1 C9 C8 -0.6(3) . . . . ?
C1 N1 C9 C10 176.94(19) . . . . ?
C1 C2 C3 C4 -2.9(4) . . . . ?
C1 C6 C7 C8 1.1(4) . . . . ?
C2 C1 C6 C5 -2.3(4) . . . . ?
C2 C1 C6 C7 174.8(2) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C4 C5 C6 C7 -177.0(3) . . . . ?
C5 C6 C7 C8 178.1(3) . . . . ?
C6 C1 C2 O1 -175.0(2) . . . . ?
C6 C1 C2 C3 3.7(3) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C7 C8 C9 N1 -0.5(4) . . . . ?
C7 C8 C9 C10 -177.9(2) . . . . ?
C8 C9 C10 N2 171.9(2) . . . . ?
C9 N1 C1 C2 -175.2(2) . . . . ?
C9 N1 C1 C6 2.0(3) . . . . ?
C10 N2 N3 Dy2 8.9(3) . . . . ?
C10 N2 N3 C11 -178.2(2) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C14 C19 C20 O4 36.2(3) . . . . ?
C14 C19 C20 C21 -141.4(2) . . . . ?
C15 C14 C19 C18 -1.2(4) . . . . ?
C15 C14 C19 C20 176.7(2) . . . . ?
C15 C16 C17 C18 -1.4(4) . . . . ?
C16 C17 C18 C19 1.5(4) . . . . ?
C17 C18 C19 C14 -0.2(4) . . . . ?
C17 C18 C19 C20 -178.0(2) . . . . ?
C18 C19 C20 O4 -146.0(2) . . . . ?
C18 C19 C20 C21 36.4(3) . . . . ?
C19 C14 C15 C16 1.3(4) . . . . ?
C19 C20 C21 C22 -174.9(2) . . . . ?
C20 C21 C22 O5 2.4(4) . . . . ?
C20 C21 C22 C23 -178.1(2) . . . . ?
C21 C22 C23 C24 14.8(3) . . . . ?
C21 C22 C23 C28 -167.8(2) . . . . ?
C22 C23 C24 C25 177.6(2) . . . . ?
C22 C23 C28 C27 -177.6(2) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C23 C28 C27 0.0(4) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 C23 -0.3(4) . . . . ?
C28 C23 C24 C25 0.2(4) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C29 C34 C35 O6 -25.0(3) . . . . ?
C29 C34 C35 C36 152.6(2) . . . . ?
C30 C29 C34 C33 1.6(4) . . . . ?
C30 C29 C34 C35 -175.5(2) . . . . ?
C30 C31 C32 C33 0.4(4) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C33 C34 C29 -0.5(4) . . . . ?
C32 C33 C34 C35 176.4(2) . . . . ?
C33 C34 C35 O6 158.1(2) . . . . ?
C33 C34 C35 C36 -24.3(3) . . . . ?
C34 C29 C30 C31 -1.7(4) . . . . ?
C34 C35 C36 C37 -175.2(2) . . . . ?
C35 C36 C37 O7 0.3(4) . . . . ?
C35 C36 C37 C38 179.0(2) . . . . ?
C36 C37 C38 C39 157.9(2) . . . . ?
C36 C37 C38 C43 -25.5(4) . . . . ?
C37 C38 C39 C40 176.5(2) . . . . ?
C37 C38 C43 C42 -176.1(3) . . . . ?
C38 C39 C40 C41 -0.8(4) . . . . ?
C39 C38 C43 C42 0.5(4) . . . . ?
C39 C40 C41 C42 1.5(4) . . . . ?
C40 C41 C42 C43 -1.2(5) . . . . ?
C41 C42 C43 C38 0.2(5) . . . . ?
C43 C38 C39 C40 -0.2(4) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C44 C49 C50 O8 -21.6(6) . . . . ?
C44 C49 C50 C51 163.4(4) . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
C45 C44 C49 C50 -178.1(4) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C44 0.0 . . . . ?
C47 C48 C49 C50 178.0(5) . . . . ?
C48 C49 C50 O8 160.3(4) . . . . ?
C48 C49 C50 C51 -14.6(5) . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
C49 C50 C51 C52 164.2(3) . . . . ?
C50 C51 C52 O9 1.5(5) . . . . ?
C50 C51 C52 C53 -175.9(3) . . . . ?
C51 C50 C49A C44A -159.6(5) . . . . ?
C51 C50 C49A C48A 14.8(7) . . . . ?
C51 C52 C53 C54 -39.2(4) . . . . ?
C51 C52 C53 C58 143.8(3) . . . . ?
C52 C53 C54 C55 -177.2(3) . . . . ?
C52 C53 C58 C57 177.6(3) . . . . ?
C53 C54 C55 C56 -0.5(6) . . . . ?
C54 C53 C58 C57 0.4(5) . . . . ?
C54 C55 C56 C57 0.8(6) . . . . ?
C55 C56 C57 C58 -0.5(6) . . . . ?
C56 C57 C58 C53 -0.2(6) . . . . ?
C58 C53 C54 C55 -0.1(5) . . . . ?
C59 C60 C61 C62 -1.0(5) . . . . ?
C59 C64 C65 O10 20.1(3) . . . . ?
C59 C64 C65 C66 -160.1(2) . . . . ?
C60 C59 C64 C63 -0.1(4) . . . . ?
C60 C59 C64 C65 -179.4(3) . . . . ?
C60 C61 C62 C63 -0.2(5) . . . . ?
C61 C62 C63 C64 1.2(5) . . . . ?
C62 C63 C64 C59 -1.1(4) . . . . ?
C62 C63 C64 C65 178.2(2) . . . . ?
C63 C64 C65 O10 -159.1(2) . . . . ?
C63 C64 C65 C66 20.6(4) . . . . ?
C64 C59 C60 C61 1.2(5) . . . . ?
C64 C65 C66 C67 -177.8(2) . . . . ?
C65 C66 C67 O11 -9.4(4) . . . . ?
C65 C66 C67 C68 170.7(2) . . . . ?
C66 C67 C68 C69 152.1(2) . . . . ?
C66 C67 C68 C73 -28.7(3) . . . . ?
C67 C68 C69 C70 -178.1(2) . . . . ?
C67 C68 C73 C72 179.2(3) . . . . ?
C68 C69 C70 C71 -1.9(5) . . . . ?
C69 C68 C73 C72 -1.6(4) . . . . ?
C69 C70 C71 C72 0.2(5) . . . . ?
C70 C71 C72 C73 0.8(5) . . . . ?
C71 C72 C73 C68 -0.1(5) . . . . ?
C73 C68 C69 C70 2.6(4) . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C45A C44A C49A C50 174.7(5) . . . . ?
C45A C44A C49A C48A 0.0 . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A C50 -174.2(6) . . . . ?
C47A C48A C49A C44A 0.0 . . . . ?
C49A C50 C51 C52 170.8(4) . . . . ?
C49A C44A C45A C46A 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/8
_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_9
_database_code_depnum_ccdc_archive 'CCDC 1486227'
_audit_update_record             
;
2016-11-04 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C162 H138 Ho4 N14 O24'
_chemical_formula_weight         3324.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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

_cell_length_a                   17.2840(7)
_cell_length_b                   23.5234(10)
_cell_length_c                   18.8185(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.824(2)
_cell_angle_gamma                90
_cell_volume                     7361.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    14695
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             3336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.201
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.778
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6671
_exptl_absorpt_correction_T_max  0.7780
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            65394
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.000
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             16851
_reflns_number_gt                14833
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+2.8907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16851
_refine_ls_number_parameters     925
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.97761(2) 0.92141(2) 0.97365(2) 0.01860(3) Uani 1 1 d . U . . .
Ho2 Ho 0.98270(2) 0.71109(2) 0.80004(2) 0.02171(3) Uani 1 1 d . U . . .
O1 O 0.91964(9) 1.01222(6) 0.97799(8) 0.0215(3) Uani 1 1 d . . . . .
O2 O 1.05107(9) 0.83696(6) 0.99830(8) 0.0239(3) Uani 1 1 d . . . . .
O3 O 1.13629(11) 0.66187(7) 0.93969(10) 0.0329(4) Uani 1 1 d . . . . .
H3 H 1.1258 0.6391 0.9039 0.049 Uiso 1 1 calc R U . . .
O4 O 0.99387(9) 0.92213(7) 1.09825(8) 0.0257(3) Uani 1 1 d . . . . .
O5 O 0.86856(9) 0.87691(7) 0.99368(9) 0.0267(3) Uani 1 1 d . . . . .
O6 O 1.10670(9) 0.73540(7) 0.78754(9) 0.0299(4) Uani 1 1 d . . . . .
O7 O 0.96491(9) 0.78581(7) 0.71684(9) 0.0272(3) Uani 1 1 d . . . . .
O8 O 0.93452(10) 0.64255(7) 0.86360(9) 0.0298(4) Uani 1 1 d . . . . .
O9 O 0.84715(9) 0.72728(7) 0.78136(9) 0.0273(3) Uani 1 1 d . . . . .
O10 O 1.06063(10) 0.62523(7) 0.80509(9) 0.0297(4) Uani 1 1 d . . . . .
O11 O 0.94299(10) 0.66850(8) 0.68786(9) 0.0326(4) Uani 1 1 d . . . . .
O12 O 1.06009(10) 0.93641(7) 0.88920(9) 0.0267(3) Uani 1 1 d . . . . .
H12 H 1.0903 0.9703 0.9032 0.032 Uiso 1 1 calc R U . . .
N1 N 0.86531(10) 0.94197(8) 0.86545(10) 0.0203(3) Uani 1 1 d . . . . .
N2 N 0.94309(10) 0.84501(8) 0.87686(10) 0.0203(3) Uani 1 1 d . . . . .
N3 N 0.98796(11) 0.79534(7) 0.88603(10) 0.0213(4) Uani 1 1 d . . . . .
N4 N 1.08381(11) 0.70722(8) 0.92373(11) 0.0248(4) Uani 1 1 d . . . . .
C1 C 0.82112(12) 0.98917(9) 0.86702(12) 0.0210(4) Uani 1 1 d . . . . .
C2 C 0.85081(12) 1.02662(9) 0.92800(12) 0.0214(4) Uani 1 1 d . . . . .
C3 C 0.80687(13) 1.07488(10) 0.93172(13) 0.0260(5) Uani 1 1 d . . . . .
H3A H 0.8252 1.1005 0.9718 0.031 Uiso 1 1 calc R U . . .
C4 C 0.73495(14) 1.08671(10) 0.87669(14) 0.0287(5) Uani 1 1 d . . . . .
H4 H 0.7064 1.1206 0.8803 0.034 Uiso 1 1 calc R U . . .
C5 C 0.70504(13) 1.05091(10) 0.81833(13) 0.0274(5) Uani 1 1 d . . . . .
H5 H 0.6559 1.0595 0.7826 0.033 Uiso 1 1 calc R U . . .
C6 C 0.74823(13) 1.00107(10) 0.81193(12) 0.0244(4) Uani 1 1 d . . . . .
C7 C 0.72513(14) 0.96168(10) 0.75325(13) 0.0273(5) Uani 1 1 d . . . . .
H7 H 0.6773 0.9679 0.7148 0.033 Uiso 1 1 calc R U . . .
C8 C 0.77115(14) 0.91477(10) 0.75147(13) 0.0267(5) Uani 1 1 d . . . . .
H8 H 0.7566 0.8890 0.7111 0.032 Uiso 1 1 calc R U . . .
C9 C 0.84079(13) 0.90495(9) 0.81043(12) 0.0217(4) Uani 1 1 d . . . . .
C10 C 0.88734(12) 0.85248(9) 0.81650(12) 0.0228(4) Uani 1 1 d . . . . .
H10 H 0.8769 0.8252 0.7778 0.027 Uiso 1 1 calc R U . . .
C11 C 1.04232(12) 0.79719(9) 0.95193(12) 0.0215(4) Uani 1 1 d . . . . .
C12 C 1.09886(13) 0.74767(9) 0.97059(12) 0.0238(4) Uani 1 1 d . . . . .
C13 C 1.16837(15) 0.74914(12) 1.03841(14) 0.0346(6) Uani 1 1 d . . . . .
H13A H 1.1644 0.7171 1.0705 0.052 Uiso 1 1 calc R U . . .
H13B H 1.1674 0.7849 1.0649 0.052 Uiso 1 1 calc R U . . .
H13C H 1.2188 0.7464 1.0243 0.052 Uiso 1 1 calc R U . . .
C14 C 1.05907(15) 0.95613(11) 1.24053(13) 0.0314(5) Uani 1 1 d . . . . .
H14 H 1.0934 0.9520 1.2091 0.038 Uiso 1 1 calc R U . . .
C15 C 1.08772(17) 0.98269(12) 1.30833(14) 0.0374(6) Uani 1 1 d . . . . .
H15 H 1.1418 0.9957 1.3235 0.045 Uiso 1 1 calc R U . . .
C16 C 1.03835(18) 0.99026(12) 1.35355(14) 0.0408(6) Uani 1 1 d . . . . .
H16 H 1.0578 1.0092 1.3996 0.049 Uiso 1 1 calc R U . . .
C17 C 0.96011(17) 0.97026(12) 1.33190(14) 0.0385(6) Uani 1 1 d . . . . .
H17 H 0.9259 0.9754 1.3633 0.046 Uiso 1 1 calc R U . . .
C18 C 0.93140(15) 0.94275(12) 1.26462(14) 0.0332(5) Uani 1 1 d . . . . .
H18 H 0.8778 0.9288 1.2503 0.040 Uiso 1 1 calc R U . . .
C19 C 0.98104(14) 0.93549(10) 1.21780(12) 0.0280(5) Uani 1 1 d . . . . .
C20 C 0.95077(14) 0.91154(10) 1.14137(12) 0.0259(5) Uani 1 1 d . . . . .
C21 C 0.87858(15) 0.88119(12) 1.12071(14) 0.0356(6) Uani 1 1 d . . . . .
H21 H 0.8550 0.8692 1.1583 0.043 Uiso 1 1 calc R U . . .
C22 C 0.83931(14) 0.86767(10) 1.04736(13) 0.0274(5) Uani 1 1 d . . . . .
C23 C 0.75584(14) 0.84384(11) 1.02720(14) 0.0303(5) Uani 1 1 d . . . . .
C24 C 0.71348(15) 0.83250(11) 1.07875(14) 0.0339(5) Uani 1 1 d . . . . .
H24 H 0.7386 0.8381 1.1298 0.041 Uiso 1 1 calc R U . . .
C25 C 0.63476(16) 0.81309(13) 1.05594(16) 0.0398(6) Uani 1 1 d . . . . .
H25 H 0.6066 0.8053 1.0917 0.048 Uiso 1 1 calc R U . . .
C26 C 0.59714(17) 0.80508(13) 0.98280(17) 0.0420(6) Uani 1 1 d . . . . .
H26 H 0.5430 0.7923 0.9677 0.050 Uiso 1 1 calc R U . . .
C27 C 0.63861(18) 0.81579(15) 0.93069(17) 0.0495(8) Uani 1 1 d . . . . .
H27 H 0.6129 0.8102 0.8797 0.059 Uiso 1 1 calc R U . . .
C28 C 0.71725(17) 0.83454(14) 0.95295(15) 0.0450(7) Uani 1 1 d . . . . .
H28 H 0.7455 0.8412 0.9169 0.054 Uiso 1 1 calc R U . . .
C29 C 1.26200(16) 0.78106(12) 0.70426(16) 0.0385(6) Uani 1 1 d . . . . .
H29 H 1.2349 0.8093 0.6705 0.046 Uiso 1 1 calc R U . . .
C30 C 1.34347(17) 0.77071(15) 0.71296(18) 0.0472(7) Uani 1 1 d . . . . .
H30 H 1.3718 0.7920 0.6852 0.057 Uiso 1 1 calc R U . . .
C31 C 1.38296(16) 0.72980(14) 0.76143(17) 0.0442(7) Uani 1 1 d . . . . .
H31 H 1.4384 0.7228 0.7669 0.053 Uiso 1 1 calc R U . . .
C32 C 1.34257(16) 0.69902(13) 0.80198(16) 0.0406(6) Uani 1 1 d . . . . .
H32 H 1.3701 0.6707 0.8354 0.049 Uiso 1 1 calc R U . . .
C33 C 1.26143(15) 0.70926(11) 0.79413(14) 0.0321(5) Uani 1 1 d . . . . .
H33 H 1.2339 0.6881 0.8227 0.039 Uiso 1 1 calc R U . . .
C34 C 1.22024(13) 0.75024(10) 0.74478(13) 0.0273(5) Uani 1 1 d . . . . .
C35 C 1.13267(13) 0.75854(10) 0.73782(13) 0.0258(4) Uani 1 1 d . . . . .
C36 C 1.08434(14) 0.79003(10) 0.67878(13) 0.0290(5) Uani 1 1 d . . . . .
H36 H 1.1076 0.8034 0.6416 0.035 Uiso 1 1 calc R U . . .
C37 C 1.00336(13) 0.80266(10) 0.67223(12) 0.0249(4) Uani 1 1 d . . . . .
C38 C 0.95717(14) 0.83800(10) 0.60839(12) 0.0270(5) Uani 1 1 d . . . . .
C39 C 0.99361(17) 0.86774(13) 0.56252(16) 0.0418(6) Uani 1 1 d . . . . .
H39 H 1.0505 0.8676 0.5726 0.050 Uiso 1 1 calc R U . . .
C40 C 0.9477(2) 0.89770(14) 0.50201(17) 0.0491(8) Uani 1 1 d . . . . .
H40 H 0.9736 0.9181 0.4714 0.059 Uiso 1 1 calc R U . . .
C41 C 0.86579(18) 0.89823(12) 0.48599(16) 0.0439(7) Uani 1 1 d . . . . .
H41 H 0.8346 0.9182 0.4440 0.053 Uiso 1 1 calc R U . . .
C42 C 0.82896(17) 0.86953(13) 0.53149(18) 0.0461(7) Uani 1 1 d . . . . .
H42 H 0.7720 0.8701 0.5211 0.055 Uiso 1 1 calc R U . . .
C43 C 0.87421(15) 0.83977(12) 0.59252(16) 0.0383(6) Uani 1 1 d . . . . .
H43 H 0.8479 0.8204 0.6237 0.046 Uiso 1 1 calc R U . . .
C44 C 0.93634(16) 0.52757(11) 0.89437(14) 0.0372(6) Uani 1 1 d . . . . .
H44 H 0.9798 0.5424 0.8783 0.045 Uiso 1 1 calc R U . . .
C45 C 0.9406(2) 0.47253(12) 0.92176(16) 0.0491(8) Uani 1 1 d . . . . .
H45 H 0.9862 0.4494 0.9236 0.059 Uiso 1 1 calc R U . . .
C46 C 0.8774(2) 0.45167(13) 0.94642(16) 0.0545(9) Uani 1 1 d . . . . .
H46 H 0.8801 0.4142 0.9657 0.065 Uiso 1 1 calc R U . . .
C47 C 0.8112(2) 0.48471(14) 0.94322(17) 0.0545(9) Uani 1 1 d . . . . .
H47 H 0.7683 0.4700 0.9603 0.065 Uiso 1 1 calc R U . . .
C48 C 0.8064(2) 0.53980(12) 0.91511(16) 0.0435(7) Uani 1 1 d . . . . .
H48 H 0.7605 0.5626 0.9130 0.052 Uiso 1 1 calc R U . . .
C49 C 0.86915(16) 0.56127(10) 0.89017(13) 0.0311(5) Uani 1 1 d . . . . .
C50 C 0.86721(14) 0.61920(10) 0.85709(12) 0.0268(5) Uani 1 1 d . . . . .
C51 C 0.79346(14) 0.64386(10) 0.81940(13) 0.0289(5) Uani 1 1 d . . . . .
H51 H 0.7453 0.6237 0.8176 0.035 Uiso 1 1 calc R U . . .
C52 C 0.78761(14) 0.69648(10) 0.78452(13) 0.0256(4) Uani 1 1 d . . . . .
C53 C 0.70602(14) 0.72051(10) 0.74916(13) 0.0264(5) Uani 1 1 d . . . . .
C54 C 0.64226(15) 0.68718(11) 0.70866(14) 0.0320(5) Uani 1 1 d . . . . .
H54 H 0.6495 0.6475 0.7039 0.038 Uiso 1 1 calc R U . . .
C55 C 0.56856(16) 0.71192(12) 0.67549(16) 0.0379(6) Uani 1 1 d . . . . .
H55 H 0.5257 0.6891 0.6473 0.046 Uiso 1 1 calc R U . . .
C56 C 0.55677(15) 0.76914(13) 0.68298(16) 0.0384(6) Uani 1 1 d . . . . .
H56 H 0.5057 0.7856 0.6607 0.046 Uiso 1 1 calc R U . . .
C57 C 0.61992(15) 0.80308(12) 0.72332(17) 0.0388(6) Uani 1 1 d . . . . .
H57 H 0.6121 0.8427 0.7284 0.047 Uiso 1 1 calc R U . . .
C58 C 0.69366(15) 0.77862(11) 0.75569(15) 0.0331(5) Uani 1 1 d . . . . .
H58 H 0.7367 0.8017 0.7829 0.040 Uiso 1 1 calc R U . . .
C59 C 1.15483(16) 0.52734(11) 0.84954(15) 0.0350(5) Uani 1 1 d . . . . .
H59 H 1.1241 0.5402 0.8813 0.042 Uiso 1 1 calc R U . . .
C60 C 1.21062(18) 0.48407(12) 0.87287(17) 0.0424(6) Uani 1 1 d . . . . .
H60 H 1.2175 0.4673 0.9201 0.051 Uiso 1 1 calc R U . . .
C61 C 1.25600(17) 0.46539(13) 0.82776(18) 0.0448(7) Uani 1 1 d . . . . .
H61 H 1.2940 0.4357 0.8438 0.054 Uiso 1 1 calc R U . . .
C62 C 1.24615(17) 0.48987(13) 0.75915(18) 0.0447(7) Uani 1 1 d . . . . .
H62 H 1.2777 0.4770 0.7282 0.054 Uiso 1 1 calc R U . . .
C63 C 1.19040(17) 0.53308(12) 0.73513(17) 0.0405(6) Uani 1 1 d . . . . .
H63 H 1.1843 0.5497 0.6879 0.049 Uiso 1 1 calc R U . . .
C64 C 1.14318(15) 0.55226(11) 0.78002(15) 0.0324(5) Uani 1 1 d . . . . .
C65 C 1.07936(14) 0.59662(10) 0.75507(13) 0.0288(5) Uani 1 1 d . . . . .
C66 C 1.04277(16) 0.60281(12) 0.67945(14) 0.0353(5) Uani 1 1 d . . . . .
H66 H 1.0646 0.5821 0.6461 0.042 Uiso 1 1 calc R U . . .
C67 C 0.97600(15) 0.63767(11) 0.64970(14) 0.0314(5) Uani 1 1 d . . . . .
C68 C 0.93966(15) 0.64055(13) 0.56759(14) 0.0381(6) Uani 1 1 d . . . . .
C69 C 0.9496(2) 0.59873(17) 0.51913(17) 0.0538(8) Uani 1 1 d . . . . .
H69 H 0.9809 0.5660 0.5373 0.065 Uiso 1 1 calc R U . . .
C70 C 0.9136(2) 0.6046(2) 0.4436(2) 0.0738(12) Uani 1 1 d . . . . .
H70 H 0.9198 0.5754 0.4107 0.089 Uiso 1 1 calc R U . . .
C71 C 0.8695(2) 0.6520(2) 0.41629(18) 0.0697(12) Uani 1 1 d . . . . .
H71 H 0.8455 0.6557 0.3647 0.084 Uiso 1 1 calc R U . . .
C72 C 0.8601(2) 0.69415(19) 0.46369(19) 0.0615(10) Uani 1 1 d . . . . .
H72 H 0.8306 0.7275 0.4449 0.074 Uiso 1 1 calc R U . . .
C73 C 0.89397(17) 0.68797(15) 0.53921(16) 0.0456(7) Uani 1 1 d . . . . .
H73 H 0.8857 0.7167 0.5719 0.055 Uiso 1 1 calc R U . . .
C74 C 1.08008(16) 0.91281(11) 0.82568(14) 0.0322(5) Uani 1 1 d . . . . .
H74A H 1.0876 0.9441 0.7931 0.039 Uiso 1 1 calc R U . . .
H74B H 1.0349 0.8890 0.7975 0.039 Uiso 1 1 calc R U . . .
C75 C 1.15533(18) 0.87739(13) 0.84730(18) 0.0450(7) Uani 1 1 d . . . . .
H75A H 1.1993 0.9000 0.8784 0.068 Uiso 1 1 calc R U . . .
H75B H 1.1697 0.8652 0.8028 0.068 Uiso 1 1 calc R U . . .
H75C H 1.1460 0.8439 0.8748 0.068 Uiso 1 1 calc R U . . .
N5 N 0.8958(5) 0.6381(2) 0.0700(3) 0.187(4) Uani 1 1 d . . . . .
C76 C 0.8893(3) 0.6730(2) 0.0303(2) 0.0756(12) Uani 1 1 d . . . . .
C77 C 0.8699(3) 0.72456(17) -0.0069(3) 0.0759(12) Uani 1 1 d . . . . .
H77A H 0.8143 0.7348 -0.0091 0.114 Uiso 1 1 calc R U . . .
H77B H 0.8754 0.7208 -0.0572 0.114 Uiso 1 1 calc R U . . .
H77C H 0.9063 0.7543 0.0194 0.114 Uiso 1 1 calc R U . . .
N6 N 0.3211(3) 0.3667(2) -0.0133(2) 0.1088(17) Uani 1 1 d . . . . .
C78 C 0.3606(2) 0.35206(19) 0.0434(2) 0.0664(10) Uani 1 1 d . . . . .
C79 C 0.4116(2) 0.33343(16) 0.1131(2) 0.0608(9) Uani 1 1 d . . . . .
H79A H 0.3810 0.3086 0.1374 0.091 Uiso 1 1 calc R U . . .
H79B H 0.4311 0.3665 0.1445 0.091 Uiso 1 1 calc R U . . .
H79C H 0.4574 0.3124 0.1050 0.091 Uiso 1 1 calc R U . . .
N7 N 0.21469(19) 0.00234(12) -0.08515(17) 0.0555(7) Uani 1 1 d . . . . .
C80 C 0.2705(2) 0.01296(14) -0.0380(2) 0.0567(8) Uani 1 1 d . . . . .
C81 C 0.3368(3) 0.02767(19) 0.0227(3) 0.0949(17) Uani 1 1 d . . . . .
H81A H 0.3815 0.0409 0.0043 0.142 Uiso 1 1 calc R U . . .
H81B H 0.3537 -0.0057 0.0542 0.142 Uiso 1 1 calc R U . . .
H81C H 0.3207 0.0580 0.0515 0.142 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O5 2.2754(15) . ?
Ho1 O4 2.2843(15) . ?
Ho1 O2 2.3348(15) . ?
Ho1 O1 2.3535(15) 3_777 ?
Ho1 O1 2.3704(15) . ?
Ho1 O12 2.4328(16) . ?
Ho1 N1 2.4479(17) . ?
Ho1 N2 2.5121(18) . ?
Ho1 Ho1 3.8519(2) 3_777 ?
Ho2 O11 2.2673(17) . ?
Ho2 O6 2.2915(16) . ?
Ho2 O8 2.2949(16) . ?
Ho2 O9 2.3040(16) . ?
Ho2 O7 2.3179(16) . ?
Ho2 O10 2.4151(16) . ?
Ho2 N4 2.5024(19) . ?
Ho2 N3 2.5445(18) . ?
O1 C2 1.343(2) . ?
O1 Ho1 2.3535(15) 3_777 ?
O2 C11 1.260(3) . ?
O3 N4 1.379(2) . ?
O3 H3 0.8400 . ?
O4 C20 1.267(3) . ?
O5 C22 1.266(3) . ?
O6 C35 1.266(3) . ?
O7 C37 1.268(3) . ?
O8 C50 1.262(3) . ?
O9 C52 1.273(3) . ?
O10 C65 1.269(3) . ?
O11 C67 1.261(3) . ?
O12 C74 1.443(3) . ?
O12 H12 0.9500 . ?
N1 C9 1.331(3) . ?
N1 C1 1.353(3) . ?
N2 C10 1.286(3) . ?
N2 N3 1.387(2) . ?
N3 C11 1.337(3) . ?
N4 C12 1.275(3) . ?
C1 C6 1.424(3) . ?
C1 C2 1.427(3) . ?
C2 C3 1.378(3) . ?
C3 C4 1.412(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.369(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(3) . ?
C7 C8 1.366(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.461(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.499(3) . ?
C12 C13 1.496(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.385(4) . ?
C14 C19 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.500(3) . ?
C20 C21 1.398(3) . ?
C21 C22 1.399(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.497(3) . ?
C23 C24 1.391(3) . ?
C23 C28 1.392(4) . ?
C24 C25 1.387(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.389(4) . ?
C29 C30 1.394(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.373(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.496(3) . ?
C35 C36 1.405(3) . ?
C36 C37 1.403(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.500(3) . ?
C38 C43 1.383(3) . ?
C38 C39 1.388(4) . ?
C39 C40 1.389(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.365(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.388(4) . ?
C44 C49 1.390(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.371(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.394(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.389(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.495(3) . ?
C50 C51 1.404(3) . ?
C51 C52 1.392(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.496(3) . ?
C53 C58 1.394(3) . ?
C53 C54 1.397(3) . ?
C54 C55 1.385(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.374(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.398(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.380(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.389(4) . ?
C59 C64 1.397(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.375(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.381(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.389(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.400(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.498(3) . ?
C65 C66 1.398(3) . ?
C66 C67 1.402(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.502(3) . ?
C68 C69 1.384(4) . ?
C68 C73 1.387(4) . ?
C69 C70 1.394(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.369(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.373(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.389(4) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C75 1.504(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
N5 C76 1.094(6) . ?
C76 C77 1.395(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
N6 C78 1.151(5) . ?
C78 C79 1.435(5) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
N7 C80 1.146(4) . ?
C80 C81 1.423(6) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Ho1 O4 73.08(6) . . ?
O5 Ho1 O2 90.34(6) . . ?
O4 Ho1 O2 83.94(6) . . ?
O5 Ho1 O1 144.39(6) . 3_777 ?
O4 Ho1 O1 74.31(5) . 3_777 ?
O2 Ho1 O1 100.11(5) . 3_777 ?
O5 Ho1 O1 91.82(6) . . ?
O4 Ho1 O1 83.84(5) . . ?
O2 Ho1 O1 166.39(5) . . ?
O1 Ho1 O1 70.75(6) 3_777 . ?
O5 Ho1 O12 146.55(6) . . ?
O4 Ho1 O12 137.69(6) . . ?
O2 Ho1 O12 82.50(6) . . ?
O1 Ho1 O12 68.99(5) 3_777 . ?
O1 Ho1 O12 102.72(5) . . ?
O5 Ho1 N1 73.98(6) . . ?
O4 Ho1 N1 134.43(6) . . ?
O2 Ho1 N1 126.74(6) . . ?
O1 Ho1 N1 122.28(5) 3_777 . ?
O1 Ho1 N1 66.66(6) . . ?
O12 Ho1 N1 84.31(6) . . ?
O5 Ho1 N2 75.36(6) . . ?
O4 Ho1 N2 133.47(6) . . ?
O2 Ho1 N2 62.88(5) . . ?
O1 Ho1 N2 139.46(5) 3_777 . ?
O1 Ho1 N2 130.59(5) . . ?
O12 Ho1 N2 72.29(6) . . ?
N1 Ho1 N2 63.93(6) . . ?
O5 Ho1 Ho1 121.09(4) . 3_777 ?
O4 Ho1 Ho1 76.62(4) . 3_777 ?
O2 Ho1 Ho1 134.85(4) . 3_777 ?
O1 Ho1 Ho1 35.52(4) 3_777 3_777 ?
O1 Ho1 Ho1 35.23(4) . 3_777 ?
O12 Ho1 Ho1 85.21(4) . 3_777 ?
N1 Ho1 Ho1 94.74(4) . 3_777 ?
N2 Ho1 Ho1 149.86(4) . 3_777 ?
O11 Ho2 O6 93.94(6) . . ?
O11 Ho2 O8 96.55(6) . . ?
O6 Ho2 O8 135.34(6) . . ?
O11 Ho2 O9 83.92(6) . . ?
O6 Ho2 O9 152.09(6) . . ?
O8 Ho2 O9 72.38(6) . . ?
O11 Ho2 O7 75.84(6) . . ?
O6 Ho2 O7 72.35(6) . . ?
O8 Ho2 O7 152.21(6) . . ?
O9 Ho2 O7 80.19(6) . . ?
O11 Ho2 O10 72.01(6) . . ?
O6 Ho2 O10 71.67(6) . . ?
O8 Ho2 O10 70.72(6) . . ?
O9 Ho2 O10 132.63(6) . . ?
O7 Ho2 O10 129.09(6) . . ?
O11 Ho2 N4 143.83(6) . . ?
O6 Ho2 N4 70.68(6) . . ?
O8 Ho2 N4 75.54(6) . . ?
O9 Ho2 N4 124.82(6) . . ?
O7 Ho2 N4 125.89(6) . . ?
O10 Ho2 N4 72.09(6) . . ?
O11 Ho2 N3 152.31(6) . . ?
O6 Ho2 N3 89.92(6) . . ?
O8 Ho2 N3 99.84(6) . . ?
O9 Ho2 N3 80.02(6) . . ?
O7 Ho2 N3 79.29(6) . . ?
O10 Ho2 N3 134.71(6) . . ?
N4 Ho2 N3 62.74(6) . . ?
C2 O1 Ho1 122.29(13) . 3_777 ?
C2 O1 Ho1 120.33(13) . . ?
Ho1 O1 Ho1 109.25(6) 3_777 . ?
C11 O2 Ho1 122.55(13) . . ?
N4 O3 H3 109.5 . . ?
C20 O4 Ho1 136.61(14) . . ?
C22 O5 Ho1 137.77(15) . . ?
C35 O6 Ho2 135.51(14) . . ?
C37 O7 Ho2 133.43(14) . . ?
C50 O8 Ho2 135.33(15) . . ?
C52 O9 Ho2 134.43(15) . . ?
C65 O10 Ho2 131.82(15) . . ?
C67 O11 Ho2 135.66(16) . . ?
C74 O12 Ho1 143.19(14) . . ?
C74 O12 H12 108.4 . . ?
Ho1 O12 H12 108.4 . . ?
C9 N1 C1 119.49(18) . . ?
C9 N1 Ho1 122.01(14) . . ?
C1 N1 Ho1 117.93(14) . . ?
C10 N2 N3 118.96(18) . . ?
C10 N2 Ho1 121.02(15) . . ?
N3 N2 Ho1 119.89(12) . . ?
C11 N3 N2 108.41(17) . . ?
C11 N3 Ho2 120.63(14) . . ?
N2 N3 Ho2 130.94(13) . . ?
C12 N4 O3 115.37(18) . . ?
C12 N4 Ho2 125.13(14) . . ?
O3 N4 Ho2 118.79(14) . . ?
N1 C1 C6 122.6(2) . . ?
N1 C1 C2 116.30(18) . . ?
C6 C1 C2 121.1(2) . . ?
O1 C2 C3 124.6(2) . . ?
O1 C2 C1 117.60(19) . . ?
C3 C2 C1 117.85(19) . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 122.1(2) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 124.6(2) . . ?
C5 C6 C1 119.0(2) . . ?
C7 C6 C1 116.4(2) . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.3(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N1 C9 C8 121.7(2) . . ?
N1 C9 C10 116.13(18) . . ?
C8 C9 C10 122.1(2) . . ?
N2 C10 C9 116.7(2) . . ?
N2 C10 H10 121.7 . . ?
C9 C10 H10 121.7 . . ?
O2 C11 N3 126.00(19) . . ?
O2 C11 C12 117.86(19) . . ?
N3 C11 C12 116.12(19) . . ?
N4 C12 C13 124.9(2) . . ?
N4 C12 C11 114.88(19) . . ?
C13 C12 C11 120.2(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C19 C14 H14 119.5 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 118.4(2) . . ?
C14 C19 C20 118.9(2) . . ?
C18 C19 C20 122.5(2) . . ?
O4 C20 C21 124.0(2) . . ?
O4 C20 C19 115.3(2) . . ?
C21 C20 C19 120.7(2) . . ?
C20 C21 C22 123.2(2) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
O5 C22 C21 123.8(2) . . ?
O5 C22 C23 115.4(2) . . ?
C21 C22 C23 120.7(2) . . ?
C24 C23 C28 118.1(2) . . ?
C24 C23 C22 123.3(2) . . ?
C28 C23 C22 118.6(2) . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 121.2(3) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
C34 C29 C30 120.3(3) . . ?
C34 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.2(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.5(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 118.7(2) . . ?
C29 C34 C35 123.3(2) . . ?
C33 C34 C35 118.0(2) . . ?
O6 C35 C36 123.8(2) . . ?
O6 C35 C34 115.7(2) . . ?
C36 C35 C34 120.5(2) . . ?
C37 C36 C35 123.0(2) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
O7 C37 C36 124.5(2) . . ?
O7 C37 C38 116.3(2) . . ?
C36 C37 C38 119.2(2) . . ?
C43 C38 C39 118.0(2) . . ?
C43 C38 C37 118.9(2) . . ?
C39 C38 C37 123.0(2) . . ?
C38 C39 C40 120.7(3) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 120.8(3) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 119.1(2) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C41 C42 C43 120.7(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C38 C43 C42 120.7(3) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C49 120.8(3) . . ?
C45 C44 H44 119.6 . . ?
C49 C44 H44 119.6 . . ?
C46 C45 C44 119.2(3) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 120.4(3) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 119.7(3) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C44 119.4(2) . . ?
C48 C49 C50 122.8(3) . . ?
C44 C49 C50 117.8(2) . . ?
O8 C50 C51 123.7(2) . . ?
O8 C50 C49 116.2(2) . . ?
C51 C50 C49 120.1(2) . . ?
C52 C51 C50 123.0(2) . . ?
C52 C51 H51 118.5 . . ?
C50 C51 H51 118.5 . . ?
O9 C52 C51 124.9(2) . . ?
O9 C52 C53 116.1(2) . . ?
C51 C52 C53 119.0(2) . . ?
C58 C53 C54 118.8(2) . . ?
C58 C53 C52 118.7(2) . . ?
C54 C53 C52 122.6(2) . . ?
C55 C54 C53 120.1(2) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C56 C55 C54 120.6(2) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 120.0(2) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 119.5(3) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C57 C58 C53 121.0(2) . . ?
C57 C58 H58 119.5 . . ?
C53 C58 H58 119.5 . . ?
C60 C59 C64 120.9(3) . . ?
C60 C59 H59 119.5 . . ?
C64 C59 H59 119.5 . . ?
C61 C60 C59 120.2(3) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 119.9(3) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C61 C62 C63 120.5(3) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C62 C63 C64 120.4(3) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C59 C64 C63 118.1(2) . . ?
C59 C64 C65 119.4(2) . . ?
C63 C64 C65 122.4(2) . . ?
O10 C65 C66 124.3(2) . . ?
O10 C65 C64 116.9(2) . . ?
C66 C65 C64 118.8(2) . . ?
C65 C66 C67 124.2(2) . . ?
C65 C66 H66 117.9 . . ?
C67 C66 H66 117.9 . . ?
O11 C67 C66 124.0(2) . . ?
O11 C67 C68 115.6(2) . . ?
C66 C67 C68 120.3(2) . . ?
C69 C68 C73 118.6(3) . . ?
C69 C68 C67 123.6(3) . . ?
C73 C68 C67 117.8(3) . . ?
C68 C69 C70 120.0(4) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C71 C70 C69 120.8(4) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C70 C71 C72 119.8(3) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C71 C72 C73 119.9(4) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C68 C73 C72 121.0(3) . . ?
C68 C73 H73 119.5 . . ?
C72 C73 H73 119.5 . . ?
O12 C74 C75 111.9(2) . . ?
O12 C74 H74A 109.2 . . ?
C75 C74 H74A 109.2 . . ?
O12 C74 H74B 109.2 . . ?
C75 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N5 C76 C77 163.9(7) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N6 C78 C79 178.4(4) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N7 C80 C81 176.7(5) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N2 N3 C11 179.37(19) . . . . ?
Ho1 N2 N3 C11 3.5(2) . . . . ?
C10 N2 N3 Ho2 1.2(3) . . . . ?
Ho1 N2 N3 Ho2 -174.62(8) . . . . ?
C9 N1 C1 C6 0.4(3) . . . . ?
Ho1 N1 C1 C6 -171.12(16) . . . . ?
C9 N1 C1 C2 179.48(19) . . . . ?
Ho1 N1 C1 C2 8.0(2) . . . . ?
Ho1 O1 C2 C3 -44.0(3) 3_777 . . . ?
Ho1 O1 C2 C3 170.75(17) . . . . ?
Ho1 O1 C2 C1 136.26(16) 3_777 . . . ?
Ho1 O1 C2 C1 -9.0(2) . . . . ?
N1 C1 C2 O1 0.4(3) . . . . ?
C6 C1 C2 O1 179.47(19) . . . . ?
N1 C1 C2 C3 -179.4(2) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
O1 C2 C3 C4 -179.9(2) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
C4 C5 C6 C7 -178.0(2) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
N1 C1 C6 C5 179.0(2) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
N1 C1 C6 C7 -2.1(3) . . . . ?
C2 C1 C6 C7 178.9(2) . . . . ?
C5 C6 C7 C8 179.5(2) . . . . ?
C1 C6 C7 C8 0.7(3) . . . . ?
C6 C7 C8 C9 2.2(4) . . . . ?
C1 N1 C9 C8 2.7(3) . . . . ?
Ho1 N1 C9 C8 173.87(16) . . . . ?
C1 N1 C9 C10 -174.16(19) . . . . ?
Ho1 N1 C9 C10 -3.0(3) . . . . ?
C7 C8 C9 N1 -4.1(3) . . . . ?
C7 C8 C9 C10 172.6(2) . . . . ?
N3 N2 C10 C9 178.70(18) . . . . ?
Ho1 N2 C10 C9 -5.5(3) . . . . ?
N1 C9 C10 N2 5.5(3) . . . . ?
C8 C9 C10 N2 -171.3(2) . . . . ?
Ho1 O2 C11 N3 -4.9(3) . . . . ?
Ho1 O2 C11 C12 173.51(14) . . . . ?
N2 N3 C11 O2 0.6(3) . . . . ?
Ho2 N3 C11 O2 178.96(16) . . . . ?
N2 N3 C11 C12 -177.81(17) . . . . ?
Ho2 N3 C11 C12 0.6(2) . . . . ?
O3 N4 C12 C13 1.2(3) . . . . ?
Ho2 N4 C12 C13 -168.96(18) . . . . ?
O3 N4 C12 C11 178.90(18) . . . . ?
Ho2 N4 C12 C11 8.7(3) . . . . ?
O2 C11 C12 N4 175.7(2) . . . . ?
N3 C11 C12 N4 -5.7(3) . . . . ?
O2 C11 C12 C13 -6.5(3) . . . . ?
N3 C11 C12 C13 172.1(2) . . . . ?
C19 C14 C15 C16 -1.6(4) . . . . ?
C14 C15 C16 C17 1.3(4) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C15 C14 C19 C18 0.8(4) . . . . ?
C15 C14 C19 C20 174.9(2) . . . . ?
C17 C18 C19 C14 0.3(4) . . . . ?
C17 C18 C19 C20 -173.6(2) . . . . ?
Ho1 O4 C20 C21 16.6(4) . . . . ?
Ho1 O4 C20 C19 -161.65(15) . . . . ?
C14 C19 C20 O4 -13.3(3) . . . . ?
C18 C19 C20 O4 160.6(2) . . . . ?
C14 C19 C20 C21 168.4(2) . . . . ?
C18 C19 C20 C21 -17.8(4) . . . . ?
O4 C20 C21 C22 -11.3(4) . . . . ?
C19 C20 C21 C22 166.9(2) . . . . ?
Ho1 O5 C22 C21 -6.9(4) . . . . ?
Ho1 O5 C22 C23 169.58(16) . . . . ?
C20 C21 C22 O5 6.7(4) . . . . ?
C20 C21 C22 C23 -169.7(2) . . . . ?
O5 C22 C23 C24 -178.2(2) . . . . ?
C21 C22 C23 C24 -1.6(4) . . . . ?
O5 C22 C23 C28 -0.8(4) . . . . ?
C21 C22 C23 C28 175.8(3) . . . . ?
C28 C23 C24 C25 -0.7(4) . . . . ?
C22 C23 C24 C25 176.7(3) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C25 C26 C27 0.9(5) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C26 C27 C28 C23 -1.0(5) . . . . ?
C24 C23 C28 C27 1.4(5) . . . . ?
C22 C23 C28 C27 -176.2(3) . . . . ?
C34 C29 C30 C31 0.3(5) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C30 C31 C32 C33 -0.1(5) . . . . ?
C31 C32 C33 C34 0.6(4) . . . . ?
C30 C29 C34 C33 0.3(4) . . . . ?
C30 C29 C34 C35 -179.3(3) . . . . ?
C32 C33 C34 C29 -0.7(4) . . . . ?
C32 C33 C34 C35 178.9(2) . . . . ?
Ho2 O6 C35 C36 17.4(4) . . . . ?
Ho2 O6 C35 C34 -162.26(16) . . . . ?
C29 C34 C35 O6 -167.2(2) . . . . ?
C33 C34 C35 O6 13.2(3) . . . . ?
C29 C34 C35 C36 13.1(4) . . . . ?
C33 C34 C35 C36 -166.5(2) . . . . ?
O6 C35 C36 C37 5.1(4) . . . . ?
C34 C35 C36 C37 -175.3(2) . . . . ?
Ho2 O7 C37 C36 -22.2(4) . . . . ?
Ho2 O7 C37 C38 157.26(16) . . . . ?
C35 C36 C37 O7 -2.3(4) . . . . ?
C35 C36 C37 C38 178.2(2) . . . . ?
O7 C37 C38 C43 -13.9(3) . . . . ?
C36 C37 C38 C43 165.6(2) . . . . ?
O7 C37 C38 C39 168.3(2) . . . . ?
C36 C37 C38 C39 -12.2(4) . . . . ?
C43 C38 C39 C40 -0.8(4) . . . . ?
C37 C38 C39 C40 176.9(3) . . . . ?
C38 C39 C40 C41 -0.5(5) . . . . ?
C39 C40 C41 C42 1.3(5) . . . . ?
C40 C41 C42 C43 -0.8(5) . . . . ?
C39 C38 C43 C42 1.3(4) . . . . ?
C37 C38 C43 C42 -176.5(3) . . . . ?
C41 C42 C43 C38 -0.6(5) . . . . ?
C49 C44 C45 C46 -1.2(4) . . . . ?
C44 C45 C46 C47 0.6(4) . . . . ?
C45 C46 C47 C48 0.0(5) . . . . ?
C46 C47 C48 C49 0.0(5) . . . . ?
C47 C48 C49 C44 -0.7(4) . . . . ?
C47 C48 C49 C50 178.0(2) . . . . ?
C45 C44 C49 C48 1.3(4) . . . . ?
C45 C44 C49 C50 -177.4(2) . . . . ?
Ho2 O8 C50 C51 -22.6(4) . . . . ?
Ho2 O8 C50 C49 155.42(17) . . . . ?
C48 C49 C50 O8 152.8(2) . . . . ?
C44 C49 C50 O8 -28.6(3) . . . . ?
C48 C49 C50 C51 -29.2(4) . . . . ?
C44 C49 C50 C51 149.5(2) . . . . ?
O8 C50 C51 C52 0.9(4) . . . . ?
C49 C50 C51 C52 -177.1(2) . . . . ?
Ho2 O9 C52 C51 17.0(4) . . . . ?
Ho2 O9 C52 C53 -164.54(15) . . . . ?
C50 C51 C52 O9 1.5(4) . . . . ?
C50 C51 C52 C53 -176.8(2) . . . . ?
O9 C52 C53 C58 -38.1(3) . . . . ?
C51 C52 C53 C58 140.4(2) . . . . ?
O9 C52 C53 C54 140.6(2) . . . . ?
C51 C52 C53 C54 -40.9(3) . . . . ?
C58 C53 C54 C55 0.4(4) . . . . ?
C52 C53 C54 C55 -178.3(2) . . . . ?
C53 C54 C55 C56 -1.1(4) . . . . ?
C54 C55 C56 C57 1.1(4) . . . . ?
C55 C56 C57 C58 -0.4(4) . . . . ?
C56 C57 C58 C53 -0.4(4) . . . . ?
C54 C53 C58 C57 0.4(4) . . . . ?
C52 C53 C58 C57 179.1(2) . . . . ?
C64 C59 C60 C61 0.6(4) . . . . ?
C59 C60 C61 C62 0.2(5) . . . . ?
C60 C61 C62 C63 -0.3(5) . . . . ?
C61 C62 C63 C64 -0.3(4) . . . . ?
C60 C59 C64 C63 -1.2(4) . . . . ?
C60 C59 C64 C65 176.7(2) . . . . ?
C62 C63 C64 C59 1.0(4) . . . . ?
C62 C63 C64 C65 -176.8(3) . . . . ?
Ho2 O10 C65 C66 -14.7(4) . . . . ?
Ho2 O10 C65 C64 167.37(15) . . . . ?
C59 C64 C65 O10 26.8(3) . . . . ?
C63 C64 C65 O10 -155.5(2) . . . . ?
C59 C64 C65 C66 -151.3(3) . . . . ?
C63 C64 C65 C66 26.4(4) . . . . ?
O10 C65 C66 C67 -6.0(4) . . . . ?
C64 C65 C66 C67 171.9(2) . . . . ?
Ho2 O11 C67 C66 25.9(4) . . . . ?
Ho2 O11 C67 C68 -153.46(18) . . . . ?
C65 C66 C67 O11 2.1(4) . . . . ?
C65 C66 C67 C68 -178.6(2) . . . . ?
O11 C67 C68 C69 -159.1(3) . . . . ?
C66 C67 C68 C69 21.6(4) . . . . ?
O11 C67 C68 C73 21.1(4) . . . . ?
C66 C67 C68 C73 -158.2(3) . . . . ?
C73 C68 C69 C70 -0.4(5) . . . . ?
C67 C68 C69 C70 179.8(3) . . . . ?
C68 C69 C70 C71 1.2(6) . . . . ?
C69 C70 C71 C72 -0.3(6) . . . . ?
C70 C71 C72 C73 -1.4(5) . . . . ?
C69 C68 C73 C72 -1.4(4) . . . . ?
C67 C68 C73 C72 178.5(3) . . . . ?
C71 C72 C73 C68 2.3(5) . . . . ?
Ho1 O12 C74 C75 -96.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O12 H12 N7 0.95 2.23 3.012(3) 138.7 1_666
O3 H3 O10 0.84 1.92 2.657(2) 145.6 .

_refine_diff_density_max         1.072
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.099



