# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1888915'
loop_
_audit_author_name
_audit_author_address
'Feng Gao'
;Jiangsu Normal University 
China
;
_audit_update_record             
;
2019-01-05 deposited with the CCDC.	2019-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H52 Cl5 Gd2 N8 O6'
_chemical_formula_weight         1532.89

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   12.9649(19)
_cell_length_b                   13.264(2)
_cell_length_c                   17.992(3)
_cell_angle_alpha                87.037(5)
_cell_angle_beta                 88.854(5)
_cell_angle_gamma                77.955(5)
_cell_volume                     3021.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6862
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      24.70

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             1518
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.457
_shelx_estimated_absorpt_T_min   0.579
_shelx_estimated_absorpt_T_max   0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30126
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.092
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             10941
_reflns_number_gt                7512
_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.
 
 _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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0323P)²+0.8277P] 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         10941
_refine_ls_number_parameters     772
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1A C 0.9171(4) 0.6539(4) 0.2961(3) 0.0264(13) Uani 1 1 d . . . . .
C2A C 0.9590(4) 0.5491(4) 0.2902(3) 0.0280(13) Uani 1 1 d . . . . .
C3A C 1.0358(4) 0.5162(5) 0.2367(3) 0.0352(14) Uani 1 1 d . . . . .
H3A H 1.063798 0.446157 0.232583 0.042 Uiso 1 1 calc R U . . .
C4A C 1.0704(4) 0.5882(5) 0.1895(3) 0.0443(16) Uani 1 1 d . . . . .
H4A H 1.120682 0.566220 0.153036 0.053 Uiso 1 1 calc R U . . .
C5A C 1.0312(5) 0.6915(5) 0.1962(3) 0.0470(17) Uani 1 1 d . . . . .
H5A H 1.056382 0.739181 0.164936 0.056 Uiso 1 1 calc R U . . .
C6A C 0.9546(4) 0.7255(5) 0.2487(3) 0.0368(15) Uani 1 1 d . . . . .
H6A H 0.927978 0.795803 0.252604 0.044 Uiso 1 1 calc R U . . .
C7A C 0.7606(4) 0.7592(4) 0.3333(3) 0.0336(14) Uani 1 1 d . . . . .
H7A H 0.767255 0.794180 0.287919 0.040 Uiso 1 1 calc R U . . .
C8A C 0.5143(5) 0.9341(5) 0.3894(3) 0.0431(16) Uani 1 1 d . . . . .
C9A C 0.6048(5) 0.8932(5) 0.3527(3) 0.0438(16) Uani 1 1 d . . . . .
H9A H 0.625703 0.928498 0.310906 0.053 Uiso 1 1 calc R U . . .
C10A C 0.6672(4) 0.7977(4) 0.3775(3) 0.0339(14) Uani 1 1 d . . . . .
C11A C 0.6344(4) 0.7426(5) 0.4401(3) 0.0338(14) Uani 1 1 d . . . . .
C12A C 0.5398(4) 0.7891(5) 0.4748(4) 0.0507(18) Uani 1 1 d . . . . .
H12A H 0.515727 0.754517 0.515655 0.061 Uiso 1 1 calc R U . . .
C13A C 0.4813(5) 0.8834(5) 0.4510(3) 0.0490(18) Uani 1 1 d . . . . .
H13A H 0.419919 0.912584 0.476332 0.059 Uiso 1 1 calc R U . . .
C14A C 0.9143(4) 0.3894(4) 0.3206(3) 0.0308(14) Uani 1 1 d . . . . .
H14A H 0.947193 0.370584 0.275505 0.037 Uiso 1 1 calc R U . . .
C15A C 0.8331(5) 0.1403(5) 0.3590(4) 0.0458(17) Uani 1 1 d . . . . .
C16A C 0.8806(5) 0.2156(5) 0.3285(3) 0.0428(16) Uani 1 1 d . . . . .
H16A H 0.922829 0.202487 0.286305 0.051 Uiso 1 1 calc R U . . .
C17A C 0.8668(4) 0.3132(4) 0.3598(3) 0.0338(14) Uani 1 1 d . . . . .
C18A C 0.7987(4) 0.3344(5) 0.4235(3) 0.0345(14) Uani 1 1 d . . . . .
C19A C 0.7526(4) 0.2536(5) 0.4536(3) 0.0409(16) Uani 1 1 d . . . . .
H19A H 0.709845 0.264421 0.495765 0.049 Uiso 1 1 calc R U . . .
C20A C 0.7696(5) 0.1591(5) 0.4220(4) 0.0484(17) Uani 1 1 d . . . . .
H20A H 0.738187 0.107298 0.442998 0.058 Uiso 1 1 calc R U . . .
C21A C 1.0659(4) 0.6584(4) 0.4313(3) 0.0248(12) Uani 1 1 d . . . . .
C22A C 1.0196(4) 0.7615(4) 0.4454(3) 0.0313(13) Uani 1 1 d . . . . .
C23A C 1.0589(5) 0.8421(5) 0.4117(3) 0.0410(15) Uani 1 1 d . . . . .
H23A H 1.029309 0.908976 0.424745 0.049 Uiso 1 1 calc R U . . .
C24A C 1.1399(5) 0.8282(5) 0.3596(3) 0.0452(16) Uani 1 1 d . . . . .
C25A C 1.1851(4) 0.7270(5) 0.3456(3) 0.0399(15) Uani 1 1 d . . . . .
H25A H 1.239943 0.714444 0.310930 0.048 Uiso 1 1 calc R U . . .
C26A C 1.1527(4) 0.6431(4) 0.3808(3) 0.0308(14) Uani 1 1 d . . . . .
C27A C 0.9336(4) 0.7888(4) 0.4997(3) 0.0347(14) Uani 1 1 d . . . . .
H27A H 0.924445 0.854597 0.517555 0.042 Uiso 1 1 calc R U . . .
C28A C 0.7917(5) 0.7881(5) 0.5778(3) 0.0413(16) Uani 1 1 d . . . . .
H28A H 0.724212 0.808223 0.553034 0.050 Uiso 1 1 calc R U . . .
H28B H 0.812675 0.850516 0.591710 0.050 Uiso 1 1 calc R U . . .
C29A C 0.7786(5) 0.7236(5) 0.6470(3) 0.0492(18) Uani 1 1 d . . . . .
H29A H 0.740759 0.768736 0.683717 0.059 Uiso 1 1 calc R U . . .
H29B H 0.848132 0.694451 0.666793 0.059 Uiso 1 1 calc R U . . .
C30A C 0.7214(5) 0.6360(5) 0.6383(3) 0.0474(18) Uani 1 1 d . . . . .
H30A H 0.697560 0.614649 0.686962 0.057 Uiso 1 1 calc R U . . .
H30B H 0.659466 0.661120 0.607949 0.057 Uiso 1 1 calc R U . . .
C31A C 0.7906(4) 0.4588(4) 0.6395(3) 0.0325(14) Uani 1 1 d . . . . .
H31A H 0.751926 0.461130 0.683667 0.039 Uiso 1 1 calc R U . . .
C32A C 1.1774(6) 0.9183(5) 0.3203(5) 0.082(3) Uani 1 1 d . . . . .
H32A H 1.121755 0.978727 0.320557 0.122 Uiso 1 1 calc R U . . .
H32B H 1.196573 0.902061 0.269807 0.122 Uiso 1 1 calc R U . . .
H32C H 1.237545 0.931064 0.345587 0.122 Uiso 1 1 calc R U . . .
C1B C 0.4301(4) 0.3460(4) 0.1895(3) 0.0257(13) Uani 1 1 d . . . . .
C2B C 0.4650(4) 0.4365(4) 0.2015(3) 0.0263(13) Uani 1 1 d . . . . .
C3B C 0.5425(4) 0.4352(5) 0.2535(3) 0.0403(15) Uani 1 1 d . . . . .
H3B H 0.565061 0.495554 0.262425 0.048 Uiso 1 1 calc R U . . .
C4B C 0.5865(5) 0.3441(5) 0.2922(3) 0.0457(17) Uani 1 1 d . . . . .
H4B H 0.638439 0.343498 0.327258 0.055 Uiso 1 1 calc R U . . .
C5B C 0.5540(4) 0.2542(5) 0.2793(3) 0.0419(16) Uani 1 1 d . . . . .
H5B H 0.584130 0.193139 0.305339 0.050 Uiso 1 1 calc R U . . .
C6B C 0.4766(4) 0.2551(5) 0.2275(3) 0.0338(14) Uani 1 1 d . . . . .
H6B H 0.455518 0.194126 0.218167 0.041 Uiso 1 1 calc R U . . .
C7B C 0.2820(4) 0.2953(4) 0.1491(3) 0.0322(14) Uani 1 1 d . . . . .
H7B H 0.297009 0.248218 0.189553 0.039 Uiso 1 1 calc R U . . .
C8B C 0.0418(5) 0.2100(5) 0.0940(4) 0.0524(18) Uani 1 1 d . . . . .
C9B C 0.1337(5) 0.2138(5) 0.1278(4) 0.0456(17) Uani 1 1 d . . . . .
H9B H 0.161316 0.163452 0.164092 0.055 Uiso 1 1 calc R U . . .
C10B C 0.1869(4) 0.2933(4) 0.1085(3) 0.0300(13) Uani 1 1 d . . . . .
C11B C 0.1447(4) 0.3701(4) 0.0541(3) 0.0326(14) Uani 1 1 d . . . . .
C12B C 0.0471(4) 0.3631(5) 0.0216(4) 0.0431(16) Uani 1 1 d . . . . .
H12B H 0.016700 0.413436 -0.013847 0.052 Uiso 1 1 calc R U . . .
C13B C -0.0026(5) 0.2849(5) 0.0411(4) 0.0530(18) Uani 1 1 d . . . . .
H13B H -0.066020 0.281830 0.018992 0.064 Uiso 1 1 calc R U . . .
C14B C 0.4113(4) 0.6167(4) 0.1824(3) 0.0318(14) Uani 1 1 d . . . . .
H14B H 0.445912 0.619037 0.226900 0.038 Uiso 1 1 calc R U . . .
C15B C 0.3404(5) 0.8974(5) 0.1448(3) 0.0427(16) Uani 1 1 d . . . . .
C16B C 0.3864(5) 0.8040(5) 0.1733(3) 0.0427(16) Uani 1 1 d . . . . .
H16B H 0.436620 0.798500 0.210277 0.051 Uiso 1 1 calc R U . . .
C17B C 0.3602(4) 0.7142(4) 0.1484(3) 0.0325(14) Uani 1 1 d . . . . .
C18B C 0.2820(4) 0.7222(4) 0.0923(3) 0.0300(13) Uani 1 1 d . . . . .
C19B C 0.2295(4) 0.8235(4) 0.0699(3) 0.0383(15) Uani 1 1 d . . . . .
H19B H 0.173193 0.831901 0.037304 0.046 Uiso 1 1 calc R U . . .
C20B C 0.2585(5) 0.9097(5) 0.0943(3) 0.0441(16) Uani 1 1 d . . . . .
H20B H 0.224014 0.975249 0.077307 0.053 Uiso 1 1 calc R U . . .
C21B C 0.5730(4) 0.3071(4) 0.0488(3) 0.0226(12) Uani 1 1 d . . . . .
C22B C 0.5269(4) 0.2248(4) 0.0269(3) 0.0249(12) Uani 1 1 d . . . . .
C23B C 0.5692(4) 0.1241(4) 0.0530(3) 0.0354(14) Uani 1 1 d . . . . .
H23B H 0.539183 0.071283 0.036925 0.042 Uiso 1 1 calc R U . . .
C24B C 0.6529(5) 0.0984(4) 0.1012(3) 0.0387(15) Uani 1 1 d . . . . .
C25B C 0.6958(4) 0.1792(4) 0.1223(3) 0.0357(14) Uani 1 1 d . . . . .
H25B H 0.750974 0.164621 0.156112 0.043 Uiso 1 1 calc R U . . .
C26B C 0.6617(4) 0.2818(4) 0.0962(3) 0.0259(13) Uani 1 1 d . . . . .
C27B C 0.4410(4) 0.2384(4) -0.0255(3) 0.0301(13) Uani 1 1 d . . . . .
H27B H 0.433173 0.179219 -0.048416 0.036 Uiso 1 1 calc R U . . .
C28B C 0.2972(5) 0.3067(4) -0.1007(3) 0.0387(15) Uani 1 1 d . . . . .
H28C H 0.230581 0.304477 -0.075879 0.046 Uiso 1 1 calc R U . . .
H28D H 0.321925 0.241023 -0.123229 0.046 Uiso 1 1 calc R U . . .
C29B C 0.2788(5) 0.3917(5) -0.1617(3) 0.0435(16) Uani 1 1 d . . . . .
H29C H 0.346844 0.400699 -0.181129 0.052 Uiso 1 1 calc R U . . .
H29D H 0.241662 0.369352 -0.201953 0.052 Uiso 1 1 calc R U . . .
C30B C 0.2170(5) 0.4956(4) -0.1386(3) 0.0412(16) Uani 1 1 d . . . . .
H30C H 0.188816 0.536489 -0.182664 0.049 Uiso 1 1 calc R U . . .
H30D H 0.157989 0.485088 -0.107360 0.049 Uiso 1 1 calc R U . . .
C31B C 0.2823(4) 0.6433(4) -0.1236(3) 0.0300(14) Uani 1 1 d . . . . .
H31B H 0.241784 0.664957 -0.165856 0.036 Uiso 1 1 calc R U . . .
C32B C 0.6960(6) -0.0111(5) 0.1283(4) 0.069(2) Uani 1 1 d . . . . .
H32D H 0.639626 -0.040884 0.148887 0.103 Uiso 1 1 calc R U . . .
H32E H 0.747750 -0.012048 0.165860 0.103 Uiso 1 1 calc R U . . .
H32F H 0.728078 -0.050341 0.087416 0.103 Uiso 1 1 calc R U . . .
Cl1A Cl 0.43893(15) 1.05358(14) 0.35990(10) 0.0703(6) Uani 1 1 d . . . . .
Cl2A Cl 0.84892(16) 0.02177(14) 0.31749(12) 0.0750(6) Uani 1 1 d . . . . .
Cl1B Cl -0.02027(15) 0.10600(16) 0.11810(14) 0.0877(7) Uani 1 1 d . . . . .
Cl2B Cl 0.38100(17) 1.00748(15) 0.17262(13) 0.0850(7) Uani 1 1 d . . . . .
Gd1A Gd 0.85416(2) 0.55982(2) 0.46836(2) 0.02520(8) Uani 1 1 d . . . . .
Gd1B Gd 0.35271(2) 0.48684(2) 0.03019(2) 0.02150(8) Uani 1 1 d . . . . .
N1A N 0.8358(3) 0.6809(3) 0.3507(2) 0.0276(11) Uani 1 1 d . . . . .
N2A N 0.9165(3) 0.4804(4) 0.3407(2) 0.0288(11) Uani 1 1 d . . . . .
N3A N 0.8700(3) 0.7346(4) 0.5254(2) 0.0342(12) Uani 1 1 d . . . . .
N4A N 0.7875(3) 0.5453(4) 0.6039(2) 0.0334(12) Uani 1 1 d . . . . .
N1B N 0.3473(3) 0.3538(3) 0.1359(2) 0.0275(11) Uani 1 1 d . . . . .
N2B N 0.4146(3) 0.5261(3) 0.1582(2) 0.0269(10) Uani 1 1 d . . . . .
N3B N 0.3749(3) 0.3203(3) -0.0444(2) 0.0291(11) Uani 1 1 d . . . . .
N4B N 0.2810(3) 0.5531(3) -0.0980(2) 0.0285(11) Uani 1 1 d . . . . .
O1A O 0.6881(3) 0.6546(3) 0.4640(2) 0.0376(10) Uani 1 1 d . . . . .
O2A O 0.7783(3) 0.4247(3) 0.45141(19) 0.0337(9) Uani 1 1 d . . . . .
O3A O 1.0306(2) 0.5800(3) 0.46270(18) 0.0252(8) Uani 1 1 d . . . . .
O1B O 0.1903(3) 0.4470(3) 0.0340(2) 0.0329(9) Uani 1 1 d . . . . .
O2B O 0.2579(3) 0.6424(3) 0.06308(19) 0.0302(9) Uani 1 1 d . . . . .
O3B O 0.5356(2) 0.4034(3) 0.02519(18) 0.0230(8) Uani 1 1 d . . . . .
C33 C 0.4747(19) 0.4794(14) 0.4622(8) 0.117(8) Uiso 0.5 1 d D U P . .
H33A H 0.420485 0.440354 0.459014 0.140 Uiso 0.5 1 d R U P . .
H33B H 0.541185 0.436294 0.449684 0.140 Uiso 0.5 1 d R U P . .
C34 C 0.4839(14) 0.5077(12) 0.5390(7) 0.064(5) Uiso 0.5 1 d D U P . .
H34A H 0.413573 0.531324 0.557636 0.077 Uiso 0.5 1 d R U P . .
H34B H 0.519864 0.564194 0.537896 0.077 Uiso 0.5 1 d R U P . .
Cl3 Cl 0.44934(19) 0.5929(2) 0.40055(14) 0.1012(8) Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.392(7) . ?
C1A C6A 1.399(7) . ?
C1A N1A 1.428(6) . ?
C2A C3A 1.391(7) . ?
C2A N2A 1.435(7) . ?
C3A C4A 1.382(8) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.369(8) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.379(7) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C7A N1A 1.297(6) . ?
C7A C10A 1.451(7) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.359(8) . ?
C8A C13A 1.375(8) . ?
C8A Cl1A 1.742(6) . ?
C9A C10A 1.410(7) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.418(8) . ?
C11A O1A 1.285(6) . ?
C11A C12A 1.402(7) . ?
C12A C13A 1.373(8) . ?
C12A H12A 0.9300 . ?
C13A H13A 0.9300 . ?
C14A N2A 1.285(7) . ?
C14A C17A 1.437(8) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.366(8) . ?
C15A C20A 1.389(9) . ?
C15A Cl2A 1.747(6) . ?
C16A C17A 1.414(8) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.436(8) . ?
C18A O2A 1.296(7) . ?
C18A C19A 1.412(8) . ?
C19A C20A 1.378(8) . ?
C19A H19A 0.9300 . ?
C20A H20A 0.9300 . ?
C21A O3A 1.318(6) . ?
C21A C22A 1.408(7) . ?
C21A C26A 1.421(7) . ?
C22A C23A 1.385(8) . ?
C22A C27A 1.468(7) . ?
C23A C24A 1.382(8) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.383(8) . ?
C24A C32A 1.519(8) . ?
C25A C26A 1.387(8) . ?
C25A H25A 0.9300 . ?
C26A C31A 1.458(7) 2_766 ?
C27A N3A 1.267(7) . ?
C27A H27A 0.9300 . ?
C28A N3A 1.467(6) . ?
C28A C29A 1.501(8) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C29A C30A 1.520(9) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A N4A 1.480(7) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C31A N4A 1.279(7) . ?
C31A H31A 0.9300 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C1B C6B 1.383(7) . ?
C1B C2B 1.397(7) . ?
C1B N1B 1.442(6) . ?
C2B C3B 1.384(7) . ?
C2B N2B 1.430(6) . ?
C3B C4B 1.383(8) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.376(8) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.381(7) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C7B N1B 1.274(6) . ?
C7B C10B 1.451(7) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.361(8) . ?
C8B C13B 1.382(9) . ?
C8B Cl1B 1.767(6) . ?
C9B C10B 1.402(8) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.407(8) . ?
C11B O1B 1.313(6) . ?
C11B C12B 1.426(7) . ?
C12B C13B 1.359(8) . ?
C12B H12B 0.9300 . ?
C13B H13B 0.9300 . ?
C14B N2B 1.291(6) . ?
C14B C17B 1.437(7) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.338(8) . ?
C15B C20B 1.391(8) . ?
C15B Cl2B 1.750(6) . ?
C16B C17B 1.402(8) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.428(7) . ?
C18B O2B 1.303(6) . ?
C18B C19B 1.416(7) . ?
C19B C20B 1.371(8) . ?
C19B H19B 0.9300 . ?
C20B H20B 0.9300 . ?
C21B O3B 1.319(6) . ?
C21B C26B 1.419(6) . ?
C21B C22B 1.425(7) . ?
C22B C23B 1.394(7) . ?
C22B C27B 1.450(7) . ?
C23B C24B 1.378(7) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.380(8) . ?
C24B C32B 1.502(8) . ?
C25B C26B 1.400(7) . ?
C25B H25B 0.9300 . ?
C26B C31B 1.457(7) 2_665 ?
C27B N3B 1.271(6) . ?
C27B H27B 0.9300 . ?
C28B N3B 1.487(6) . ?
C28B C29B 1.517(8) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C29B C30B 1.516(8) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C30B N4B 1.465(6) . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C31B N4B 1.263(7) . ?
C31B H31B 0.9300 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
Gd1A O2A 2.253(4) . ?
Gd1A O1A 2.256(3) . ?
Gd1A O3A 2.358(3) . ?
Gd1A O3A 2.426(3) 2_766 ?
Gd1A N1A 2.575(4) . ?
Gd1A N4A 2.582(4) . ?
Gd1A N2A 2.619(4) . ?
Gd1A N3A 2.631(5) . ?
Gd1A Gd1A 3.9491(7) 2_766 ?
Gd1B O2B 2.270(3) . ?
Gd1B O1B 2.275(4) . ?
Gd1B O3B 2.401(3) . ?
Gd1B O3B 2.425(3) 2_665 ?
Gd1B N1B 2.537(4) . ?
Gd1B N4B 2.548(4) . ?
Gd1B N2B 2.568(4) . ?
Gd1B N3B 2.605(4) . ?
Gd1B Gd1B 4.0297(7) 2_665 ?
C33 C34 0.60(3) 2_666 ?
C33 C34 1.464(9) . ?
C33 C33 1.68(3) 2_666 ?
C33 Cl3 1.800(14) . ?
C33 H33A 0.9608 . ?
C33 H33B 0.9596 . ?
C33 H34B 0.57(3) 2_666 ?
C34 C34 1.47(3) 2_666 ?
C34 Cl3 1.765(11) 2_666 ?
C34 H34A 0.9600 . ?
C34 H34B 0.9610 . ?

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
C2A C1A C6A 119.3(5) . . ?
C2A C1A N1A 116.5(5) . . ?
C6A C1A N1A 124.2(5) . . ?
C3A C2A C1A 120.1(5) . . ?
C3A C2A N2A 123.9(5) . . ?
C1A C2A N2A 116.0(4) . . ?
C4A C3A C2A 119.6(6) . . ?
C4A C3A H3A 120.2 . . ?
C2A C3A H3A 120.2 . . ?
C5A C4A C3A 120.6(5) . . ?
C5A C4A H4A 119.7 . . ?
C3A C4A H4A 119.7 . . ?
C4A C5A C6A 120.6(6) . . ?
C4A C5A H5A 119.7 . . ?
C6A C5A H5A 119.7 . . ?
C5A C6A C1A 119.8(6) . . ?
C5A C6A H6A 120.1 . . ?
C1A C6A H6A 120.1 . . ?
N1A C7A C10A 126.7(5) . . ?
N1A C7A H7A 116.7 . . ?
C10A C7A H7A 116.7 . . ?
C9A C8A C13A 121.0(5) . . ?
C9A C8A Cl1A 120.3(5) . . ?
C13A C8A Cl1A 118.6(5) . . ?
C8A C9A C10A 120.4(6) . . ?
C8A C9A H9A 119.8 . . ?
C10A C9A H9A 119.8 . . ?
C9A C10A C11A 120.0(5) . . ?
C9A C10A C7A 116.2(5) . . ?
C11A C10A C7A 123.7(5) . . ?
O1A C11A C12A 121.6(5) . . ?
O1A C11A C10A 122.0(5) . . ?
C12A C11A C10A 116.4(5) . . ?
C13A C12A C11A 122.9(6) . . ?
C13A C12A H12A 118.5 . . ?
C11A C12A H12A 118.5 . . ?
C12A C13A C8A 119.2(6) . . ?
C12A C13A H13A 120.4 . . ?
C8A C13A H13A 120.4 . . ?
N2A C14A C17A 127.5(5) . . ?
N2A C14A H14A 116.3 . . ?
C17A C14A H14A 116.3 . . ?
C16A C15A C20A 119.8(6) . . ?
C16A C15A Cl2A 120.2(5) . . ?
C20A C15A Cl2A 120.0(5) . . ?
C15A C16A C17A 121.4(6) . . ?
C15A C16A H16A 119.3 . . ?
C17A C16A H16A 119.3 . . ?
C16A C17A C18A 119.1(6) . . ?
C16A C17A C14A 117.0(5) . . ?
C18A C17A C14A 123.6(5) . . ?
O2A C18A C19A 121.2(6) . . ?
O2A C18A C17A 121.5(5) . . ?
C19A C18A C17A 117.3(6) . . ?
C20A C19A C18A 121.5(6) . . ?
C20A C19A H19A 119.2 . . ?
C18A C19A H19A 119.2 . . ?
C19A C20A C15A 120.8(6) . . ?
C19A C20A H20A 119.6 . . ?
C15A C20A H20A 119.6 . . ?
O3A C21A C22A 122.2(5) . . ?
O3A C21A C26A 121.5(5) . . ?
C22A C21A C26A 116.2(5) . . ?
C23A C22A C21A 120.8(5) . . ?
C23A C22A C27A 116.8(5) . . ?
C21A C22A C27A 122.3(5) . . ?
C24A C23A C22A 123.3(6) . . ?
C24A C23A H23A 118.3 . . ?
C22A C23A H23A 118.3 . . ?
C23A C24A C25A 115.9(6) . . ?
C23A C24A C32A 122.3(6) . . ?
C25A C24A C32A 121.8(6) . . ?
C24A C25A C26A 123.1(6) . . ?
C24A C25A H25A 118.4 . . ?
C26A C25A H25A 118.4 . . ?
C25A C26A C21A 120.5(5) . . ?
C25A C26A C31A 116.4(5) . 2_766 ?
C21A C26A C31A 123.0(5) . 2_766 ?
N3A C27A C22A 128.7(5) . . ?
N3A C27A H27A 115.7 . . ?
C22A C27A H27A 115.7 . . ?
N3A C28A C29A 113.3(5) . . ?
N3A C28A H28A 108.9 . . ?
C29A C28A H28A 108.9 . . ?
N3A C28A H28B 108.9 . . ?
C29A C28A H28B 108.9 . . ?
H28A C28A H28B 107.7 . . ?
C28A C29A C30A 116.3(5) . . ?
C28A C29A H29A 108.2 . . ?
C30A C29A H29A 108.2 . . ?
C28A C29A H29B 108.2 . . ?
C30A C29A H29B 108.2 . . ?
H29A C29A H29B 107.4 . . ?
N4A C30A C29A 113.3(5) . . ?
N4A C30A H30A 108.9 . . ?
C29A C30A H30A 108.9 . . ?
N4A C30A H30B 108.9 . . ?
C29A C30A H30B 108.9 . . ?
H30A C30A H30B 107.7 . . ?
N4A C31A C26A 128.0(5) . 2_766 ?
N4A C31A H31A 116.0 . . ?
C26A C31A H31A 116.0 2_766 . ?
C24A C32A H32A 109.5 . . ?
C24A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C24A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C6B C1B C2B 119.5(5) . . ?
C6B C1B N1B 123.9(5) . . ?
C2B C1B N1B 116.6(4) . . ?
C3B C2B C1B 119.7(5) . . ?
C3B C2B N2B 124.6(5) . . ?
C1B C2B N2B 115.7(4) . . ?
C4B C3B C2B 120.0(6) . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C5B C4B C3B 120.5(6) . . ?
C5B C4B H4B 119.8 . . ?
C3B C4B H4B 119.8 . . ?
C4B C5B C6B 119.8(6) . . ?
C4B C5B H5B 120.1 . . ?
C6B C5B H5B 120.1 . . ?
C5B C6B C1B 120.5(6) . . ?
C5B C6B H6B 119.8 . . ?
C1B C6B H6B 119.8 . . ?
N1B C7B C10B 127.7(5) . . ?
N1B C7B H7B 116.2 . . ?
C10B C7B H7B 116.2 . . ?
C9B C8B C13B 121.2(6) . . ?
C9B C8B Cl1B 118.8(5) . . ?
C13B C8B Cl1B 120.0(5) . . ?
C8B C9B C10B 120.4(6) . . ?
C8B C9B H9B 119.8 . . ?
C10B C9B H9B 119.8 . . ?
C9B C10B C11B 119.9(5) . . ?
C9B C10B C7B 117.5(5) . . ?
C11B C10B C7B 122.6(5) . . ?
O1B C11B C10B 122.8(5) . . ?
O1B C11B C12B 120.1(5) . . ?
C10B C11B C12B 117.1(5) . . ?
C13B C12B C11B 121.8(6) . . ?
C13B C12B H12B 119.1 . . ?
C11B C12B H12B 119.1 . . ?
C12B C13B C8B 119.5(6) . . ?
C12B C13B H13B 120.2 . . ?
C8B C13B H13B 120.2 . . ?
N2B C14B C17B 127.2(5) . . ?
N2B C14B H14B 116.4 . . ?
C17B C14B H14B 116.4 . . ?
C16B C15B C20B 121.2(6) . . ?
C16B C15B Cl2B 120.2(5) . . ?
C20B C15B Cl2B 118.6(5) . . ?
C15B C16B C17B 121.2(6) . . ?
C15B C16B H16B 119.4 . . ?
C17B C16B H16B 119.4 . . ?
C16B C17B C18B 119.6(5) . . ?
C16B C17B C14B 118.1(5) . . ?
C18B C17B C14B 122.2(5) . . ?
O2B C18B C19B 120.6(5) . . ?
O2B C18B C17B 123.3(5) . . ?
C19B C18B C17B 116.1(5) . . ?
C20B C19B C18B 122.5(6) . . ?
C20B C19B H19B 118.7 . . ?
C18B C19B H19B 118.7 . . ?
C19B C20B C15B 118.8(6) . . ?
C19B C20B H20B 120.6 . . ?
C15B C20B H20B 120.6 . . ?
O3B C21B C26B 120.8(5) . . ?
O3B C21B C22B 121.4(4) . . ?
C26B C21B C22B 117.7(5) . . ?
C23B C22B C21B 119.4(5) . . ?
C23B C22B C27B 117.0(5) . . ?
C21B C22B C27B 123.5(5) . . ?
C24B C23B C22B 123.8(5) . . ?
C24B C23B H23B 118.1 . . ?
C22B C23B H23B 118.1 . . ?
C23B C24B C25B 115.9(5) . . ?
C23B C24B C32B 122.2(5) . . ?
C25B C24B C32B 121.9(5) . . ?
C24B C25B C26B 124.2(5) . . ?
C24B C25B H25B 117.9 . . ?
C26B C25B H25B 117.9 . . ?
C25B C26B C21B 118.8(5) . . ?
C25B C26B C31B 116.6(5) . 2_665 ?
C21B C26B C31B 124.5(5) . 2_665 ?
N3B C27B C22B 128.8(5) . . ?
N3B C27B H27B 115.6 . . ?
C22B C27B H27B 115.6 . . ?
N3B C28B C29B 113.5(5) . . ?
N3B C28B H28C 108.9 . . ?
C29B C28B H28C 108.9 . . ?
N3B C28B H28D 108.9 . . ?
C29B C28B H28D 108.9 . . ?
H28C C28B H28D 107.7 . . ?
C30B C29B C28B 115.6(5) . . ?
C30B C29B H29C 108.4 . . ?
C28B C29B H29C 108.4 . . ?
C30B C29B H29D 108.4 . . ?
C28B C29B H29D 108.4 . . ?
H29C C29B H29D 107.4 . . ?
N4B C30B C29B 112.9(4) . . ?
N4B C30B H30C 109.0 . . ?
C29B C30B H30C 109.0 . . ?
N4B C30B H30D 109.0 . . ?
C29B C30B H30D 109.0 . . ?
H30C C30B H30D 107.8 . . ?
N4B C31B C26B 129.0(5) . 2_665 ?
N4B C31B H31B 115.5 . . ?
C26B C31B H31B 115.5 2_665 . ?
C24B C32B H32D 109.5 . . ?
C24B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C24B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
O2A Gd1A O1A 85.03(14) . . ?
O2A Gd1A O3A 132.89(12) . . ?
O1A Gd1A O3A 140.59(13) . . ?
O2A Gd1A O3A 77.56(12) . 2_766 ?
O1A Gd1A O3A 143.27(12) . 2_766 ?
O3A Gd1A O3A 68.74(13) . 2_766 ?
O2A Gd1A N1A 110.43(13) . . ?
O1A Gd1A N1A 71.31(13) . . ?
O3A Gd1A N1A 83.19(12) . . ?
O3A Gd1A N1A 145.20(12) 2_766 . ?
O2A Gd1A N4A 84.60(14) . . ?
O1A Gd1A N4A 76.69(13) . . ?
O3A Gd1A N4A 111.87(13) . . ?
O3A Gd1A N4A 69.73(12) 2_766 . ?
N1A Gd1A N4A 142.86(14) . . ?
O2A Gd1A N2A 70.44(14) . . ?
O1A Gd1A N2A 112.32(13) . . ?
O3A Gd1A N2A 78.69(12) . . ?
O3A Gd1A N2A 92.05(12) 2_766 . ?
N1A Gd1A N2A 61.61(14) . . ?
N4A Gd1A N2A 152.01(15) . . ?
O2A Gd1A N3A 155.06(14) . . ?
O1A Gd1A N3A 76.21(14) . . ?
O3A Gd1A N3A 69.70(13) . . ?
O3A Gd1A N3A 108.15(13) 2_766 . ?
N1A Gd1A N3A 79.18(14) . . ?
N4A Gd1A N3A 75.27(15) . . ?
N2A Gd1A N3A 131.99(15) . . ?
O2A Gd1A Gd1A 105.91(9) . 2_766 ?
O1A Gd1A Gd1A 162.50(10) . 2_766 ?
O3A Gd1A Gd1A 34.93(8) . 2_766 ?
O3A Gd1A Gd1A 33.81(8) 2_766 2_766 ?
N1A Gd1A Gd1A 115.70(9) . 2_766 ?
N4A Gd1A Gd1A 90.55(9) . 2_766 ?
N2A Gd1A Gd1A 84.54(9) . 2_766 ?
N3A Gd1A Gd1A 89.10(9) . 2_766 ?
O2B Gd1B O1B 81.84(13) . . ?
O2B Gd1B O3B 136.58(12) . . ?
O1B Gd1B O3B 140.04(12) . . ?
O2B Gd1B O3B 80.97(12) . 2_665 ?
O1B Gd1B O3B 146.68(11) . 2_665 ?
O3B Gd1B O3B 66.75(13) . 2_665 ?
O2B Gd1B N1B 109.31(13) . . ?
O1B Gd1B N1B 71.23(13) . . ?
O3B Gd1B N1B 82.95(12) . . ?
O3B Gd1B N1B 141.75(12) 2_665 . ?
O2B Gd1B N4B 82.15(13) . . ?
O1B Gd1B N4B 77.93(13) . . ?
O3B Gd1B N4B 112.08(12) . . ?
O3B Gd1B N4B 71.61(13) 2_665 . ?
N1B Gd1B N4B 144.74(14) . . ?
O2B Gd1B N2B 71.20(13) . . ?
O1B Gd1B N2B 112.98(13) . . ?
O3B Gd1B N2B 79.11(12) . . ?
O3B Gd1B N2B 87.95(12) 2_665 . ?
N1B Gd1B N2B 62.88(14) . . ?
N4B Gd1B N2B 148.73(14) . . ?
O2B Gd1B N3B 151.28(13) . . ?
O1B Gd1B N3B 75.41(13) . . ?
O3B Gd1B N3B 70.28(12) . . ?
O3B Gd1B N3B 109.16(12) 2_665 . ?
N1B Gd1B N3B 79.80(14) . . ?
N4B Gd1B N3B 76.20(14) . . ?
N2B Gd1B N3B 134.12(13) . . ?
O2B Gd1B Gd1B 109.77(9) . 2_665 ?
O1B Gd1B Gd1B 163.64(9) . 2_665 ?
O3B Gd1B Gd1B 33.56(8) . 2_665 ?
O3B Gd1B Gd1B 33.19(7) 2_665 2_665 ?
N1B Gd1B Gd1B 113.54(9) . 2_665 ?
N4B Gd1B Gd1B 91.95(10) . 2_665 ?
N2B Gd1B Gd1B 82.29(9) . 2_665 ?
N3B Gd1B Gd1B 89.80(9) . 2_665 ?
C7A N1A C1A 116.5(4) . . ?
C7A N1A Gd1A 128.6(3) . . ?
C1A N1A Gd1A 114.8(3) . . ?
C14A N2A C2A 119.0(5) . . ?
C14A N2A Gd1A 127.3(4) . . ?
C2A N2A Gd1A 113.6(3) . . ?
C27A N3A C28A 113.8(5) . . ?
C27A N3A Gd1A 122.4(4) . . ?
C28A N3A Gd1A 122.5(4) . . ?
C31A N4A C30A 115.4(5) . . ?
C31A N4A Gd1A 122.9(4) . . ?
C30A N4A Gd1A 120.3(3) . . ?
C7B N1B C1B 116.1(4) . . ?
C7B N1B Gd1B 129.9(4) . . ?
C1B N1B Gd1B 114.0(3) . . ?
C14B N2B C2B 119.7(4) . . ?
C14B N2B Gd1B 126.1(4) . . ?
C2B N2B Gd1B 114.0(3) . . ?
C27B N3B C28B 114.6(5) . . ?
C27B N3B Gd1B 121.8(3) . . ?
C28B N3B Gd1B 122.3(3) . . ?
C31B N4B C30B 116.2(4) . . ?
C31B N4B Gd1B 122.2(4) . . ?
C30B N4B Gd1B 120.4(3) . . ?
C11A O1A Gd1A 141.8(4) . . ?
C18A O2A Gd1A 140.6(3) . . ?
C21A O3A Gd1A 126.8(3) . . ?
C21A O3A Gd1A 121.8(3) . 2_766 ?
Gd1A O3A Gd1A 111.26(13) . 2_766 ?
C11B O1B Gd1B 140.1(3) . . ?
C18B O2B Gd1B 134.0(3) . . ?
C21B O3B Gd1B 124.2(3) . . ?
C21B O3B Gd1B 122.5(3) . 2_665 ?
Gd1B O3B Gd1B 113.25(13) . 2_665 ?
C34 C33 C34 79(3) 2_666 . ?
C34 C33 C33 58(2) 2_666 2_666 ?
C34 C33 C33 20.3(10) . 2_666 ?
C34 C33 Cl3 77.1(16) 2_666 . ?
C34 C33 Cl3 110.5(11) . . ?
C33 C33 Cl3 103.0(15) 2_666 . ?
C34 C33 H33A 163.1 2_666 . ?
C34 C33 H33A 110.1 . . ?
C33 C33 H33A 129.5 2_666 . ?
Cl3 C33 H33A 111.3 . . ?
C34 C33 H33B 54.5 2_666 . ?
C34 C33 H33B 106.2 . . ?
C33 C33 H33B 92.1 2_666 . ?
Cl3 C33 H33B 109.9 . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 H34B 111(5) 2_666 2_666 ?
C34 C33 H34B 108(2) . 2_666 ?
C33 C33 H34B 113(2) 2_666 2_666 ?
Cl3 C33 H34B 141(3) . 2_666 ?
H33A C33 H34B 52.9 . 2_666 ?
H33B C33 H34B 58.3 . 2_666 ?
C33 C34 C33 101(3) 2_666 . ?
C33 C34 C34 78(3) 2_666 2_666 ?
C33 C34 C34 23.4(12) . 2_666 ?
C33 C34 Cl3 83.7(16) 2_666 2_666 ?
C33 C34 Cl3 115.0(9) . 2_666 ?
C34 C34 Cl3 112.1(14) 2_666 2_666 ?
C33 C34 H34A 139.4 2_666 . ?
C33 C34 H34A 107.0 . . ?
C34 C34 H34A 126.9 2_666 . ?
Cl3 C34 H34A 109.0 2_666 . ?
C33 C34 H34B 33.4 2_666 . ?
C33 C34 H34B 107.8 . . ?
C34 C34 H34B 88.0 2_666 . ?
Cl3 C34 H34B 109.3 2_666 . ?
H34A C34 H34B 108.5 . . ?
C33 C34 H33B 87(4) 2_666 2_666 ?
C33 C34 H33B 119.4(16) . 2_666 ?
C34 C34 H33B 118.0(17) 2_666 2_666 ?
Cl3 C34 H33B 125.6(18) 2_666 2_666 ?
H34A C34 H33B 53.6 . 2_666 ?
H34B C34 H33B 54.9 . 2_666 ?
C34 Cl3 C33 19.2(10) 2_666 . ?

_refine_diff_density_max         1.010
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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 1888918'
loop_
_audit_author_name
_audit_author_address
'Feng Gao'
;Jiangsu Normal University 
China
;
_audit_update_record             
;
2019-01-05 deposited with the CCDC.	2019-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H52 Cl5 Dy2 N8 O6'
_chemical_formula_weight         1543.39

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   13.0047(6)
_cell_length_b                   13.2374(7)
_cell_length_c                   17.8578(8)
_cell_angle_alpha                87.315(2)
_cell_angle_beta                 88.8680(10)
_cell_angle_gamma                77.966(2)
_cell_volume                     3003.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8459
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      25.11

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             1526
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.752
_shelx_estimated_absorpt_T_min   0.570
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35334
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.099
_diffrn_reflns_theta_max         25.453
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10970
_reflns_number_gt                7574
_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.
 
 _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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0318P)²+0.8329P] 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         10970
_refine_ls_number_parameters     772
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.006
_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
C1A C 0.9193(4) 0.6540(4) 0.2963(3) 0.0271(13) Uani 1 1 d . . . . .
C2A C 0.9614(4) 0.5484(4) 0.2909(3) 0.0276(13) Uani 1 1 d . . . . .
C3A C 1.0382(4) 0.5162(5) 0.2369(3) 0.0366(14) Uani 1 1 d . . . . .
H3A H 1.066975 0.446204 0.233033 0.044 Uiso 1 1 calc R U . . .
C4A C 1.0721(5) 0.5884(5) 0.1888(3) 0.0433(16) Uani 1 1 d . . . . .
H4A H 1.122344 0.566343 0.152053 0.052 Uiso 1 1 calc R U . . .
C5A C 1.0321(5) 0.6920(5) 0.1953(3) 0.0451(16) Uani 1 1 d . . . . .
H5A H 1.056031 0.739829 0.163311 0.054 Uiso 1 1 calc R U . . .
C6A C 0.9567(4) 0.7257(5) 0.2487(3) 0.0355(14) Uani 1 1 d . . . . .
H6A H 0.930490 0.796160 0.253232 0.043 Uiso 1 1 calc R U . . .
C7A C 0.7633(4) 0.7592(4) 0.3340(3) 0.0317(13) Uani 1 1 d . . . . .
H7A H 0.770562 0.794463 0.288578 0.038 Uiso 1 1 calc R U . . .
C8A C 0.5162(5) 0.9321(5) 0.3897(3) 0.0422(16) Uani 1 1 d . . . . .
C9A C 0.6065(4) 0.8925(5) 0.3534(3) 0.0425(16) Uani 1 1 d . . . . .
H9A H 0.627305 0.928377 0.311763 0.051 Uiso 1 1 calc R U . . .
C10A C 0.6697(4) 0.7973(4) 0.3780(3) 0.0304(13) Uani 1 1 d . . . . .
C11A C 0.6384(4) 0.7411(5) 0.4395(3) 0.0354(14) Uani 1 1 d . . . . .
C12A C 0.5414(4) 0.7866(5) 0.4748(4) 0.0488(17) Uani 1 1 d . . . . .
H12A H 0.517425 0.751413 0.515562 0.059 Uiso 1 1 calc R U . . .
C13A C 0.4831(5) 0.8791(5) 0.4509(4) 0.0514(18) Uani 1 1 d . . . . .
H13A H 0.420844 0.906974 0.475778 0.062 Uiso 1 1 calc R U . . .
C14A C 0.9158(4) 0.3896(4) 0.3210(3) 0.0309(13) Uani 1 1 d . . . . .
H14A H 0.948938 0.370544 0.275718 0.037 Uiso 1 1 calc R U . . .
C15A C 0.8317(5) 0.1426(5) 0.3601(4) 0.0454(17) Uani 1 1 d . . . . .
C16A C 0.8813(5) 0.2168(5) 0.3293(3) 0.0429(16) Uani 1 1 d . . . . .
H16A H 0.924505 0.202369 0.287353 0.051 Uiso 1 1 calc R U . . .
C17A C 0.8675(4) 0.3139(4) 0.3601(3) 0.0316(13) Uani 1 1 d . . . . .
C18A C 0.7997(4) 0.3369(5) 0.4244(3) 0.0328(14) Uani 1 1 d . . . . .
C19A C 0.7510(4) 0.2575(5) 0.4538(3) 0.0388(15) Uani 1 1 d . . . . .
H19A H 0.706309 0.270144 0.495152 0.047 Uiso 1 1 calc R U . . .
C20A C 0.7680(5) 0.1621(5) 0.4230(4) 0.0475(17) Uani 1 1 d . . . . .
H20A H 0.736532 0.110557 0.444489 0.057 Uiso 1 1 calc R U . . .
C21A C 1.0662(4) 0.6585(4) 0.4319(3) 0.0254(12) Uani 1 1 d . . . . .
C22A C 1.0191(4) 0.7613(4) 0.4466(3) 0.0297(13) Uani 1 1 d . . . . .
C23A C 1.0582(5) 0.8430(5) 0.4119(3) 0.0391(15) Uani 1 1 d . . . . .
H23A H 1.027876 0.910201 0.424402 0.047 Uiso 1 1 calc R U . . .
C24A C 1.1394(5) 0.8284(5) 0.3602(4) 0.0433(16) Uani 1 1 d . . . . .
C25A C 1.1841(4) 0.7265(5) 0.3467(3) 0.0375(15) Uani 1 1 d . . . . .
H25A H 1.239195 0.713783 0.312131 0.045 Uiso 1 1 calc R U . . .
C26A C 1.1519(4) 0.6415(5) 0.3817(3) 0.0318(14) Uani 1 1 d . . . . .
C27A C 0.9334(4) 0.7889(5) 0.5003(3) 0.0369(15) Uani 1 1 d . . . . .
H27A H 0.924263 0.854943 0.518509 0.044 Uiso 1 1 calc R U . . .
C28A C 0.7900(4) 0.7886(5) 0.5785(3) 0.0393(15) Uani 1 1 d . . . . .
H28A H 0.722735 0.808035 0.553486 0.047 Uiso 1 1 calc R U . . .
H28B H 0.810143 0.851546 0.592753 0.047 Uiso 1 1 calc R U . . .
C29A C 0.7778(5) 0.7232(5) 0.6481(3) 0.0469(17) Uani 1 1 d . . . . .
H29A H 0.739955 0.767918 0.685493 0.056 Uiso 1 1 calc R U . . .
H29B H 0.847316 0.694333 0.667711 0.056 Uiso 1 1 calc R U . . .
C30A C 0.7215(5) 0.6351(5) 0.6388(3) 0.0458(17) Uani 1 1 d . . . . .
H30A H 0.698483 0.612718 0.687684 0.055 Uiso 1 1 calc R U . . .
H30B H 0.659479 0.659914 0.608554 0.055 Uiso 1 1 calc R U . . .
C31A C 0.7910(4) 0.4594(5) 0.6387(3) 0.0327(14) Uani 1 1 d . . . . .
H31A H 0.751447 0.461614 0.682772 0.039 Uiso 1 1 calc R U . . .
C32A C 1.1762(6) 0.9188(6) 0.3218(5) 0.078(2) Uani 1 1 d . . . . .
H32A H 1.136343 0.982159 0.340435 0.117 Uiso 1 1 calc R U . . .
H32B H 1.166217 0.917988 0.268713 0.117 Uiso 1 1 calc R U . . .
H32C H 1.249421 0.913612 0.331759 0.117 Uiso 1 1 calc R U . . .
C1B C 0.4315(4) 0.3440(4) 0.1887(3) 0.0267(13) Uani 1 1 d . . . . .
C2B C 0.4658(4) 0.4359(4) 0.2006(3) 0.0275(13) Uani 1 1 d . . . . .
C3B C 0.5434(4) 0.4336(5) 0.2539(3) 0.0396(15) Uani 1 1 d . . . . .
H3B H 0.565876 0.493934 0.263579 0.048 Uiso 1 1 calc R U . . .
C4B C 0.5866(5) 0.3430(5) 0.2921(3) 0.0435(16) Uani 1 1 d . . . . .
H4B H 0.638689 0.342428 0.327071 0.052 Uiso 1 1 calc R U . . .
C5B C 0.5541(5) 0.2527(5) 0.2795(3) 0.0436(16) Uani 1 1 d . . . . .
H5B H 0.583866 0.191679 0.305808 0.052 Uiso 1 1 calc R U . . .
C6B C 0.4774(4) 0.2538(5) 0.2276(3) 0.0352(14) Uani 1 1 d . . . . .
H6B H 0.455953 0.192720 0.218486 0.042 Uiso 1 1 calc R U . . .
C7B C 0.2835(4) 0.2944(4) 0.1479(3) 0.0307(13) Uani 1 1 d . . . . .
H7B H 0.298566 0.246894 0.188295 0.037 Uiso 1 1 calc R U . . .
C8B C 0.0416(5) 0.2123(5) 0.0935(4) 0.0476(17) Uani 1 1 d . . . . .
C9B C 0.1337(5) 0.2156(5) 0.1268(3) 0.0432(16) Uani 1 1 d . . . . .
H9B H 0.160895 0.165245 0.163271 0.052 Uiso 1 1 calc R U . . .
C10B C 0.1885(4) 0.2939(4) 0.1070(3) 0.0277(13) Uani 1 1 d . . . . .
C11B C 0.1479(4) 0.3715(5) 0.0526(3) 0.0342(14) Uani 1 1 d . . . . .
C12B C 0.0500(4) 0.3650(5) 0.0196(4) 0.0439(16) Uani 1 1 d . . . . .
H12B H 0.020806 0.414790 -0.016740 0.053 Uiso 1 1 calc R U . . .
C13B C -0.0019(5) 0.2878(5) 0.0398(4) 0.0526(18) Uani 1 1 d . . . . .
H13B H -0.065635 0.285819 0.017875 0.063 Uiso 1 1 calc R U . . .
C14B C 0.4123(4) 0.6151(5) 0.1821(3) 0.0358(14) Uani 1 1 d . . . . .
H14B H 0.445331 0.617402 0.227541 0.043 Uiso 1 1 calc R U . . .
C15B C 0.3386(5) 0.8975(5) 0.1443(3) 0.0409(16) Uani 1 1 d . . . . .
C16B C 0.3859(5) 0.8024(5) 0.1733(3) 0.0434(16) Uani 1 1 d . . . . .
H16B H 0.435250 0.797247 0.211030 0.052 Uiso 1 1 calc R U . . .
C17B C 0.3612(4) 0.7130(4) 0.1471(3) 0.0314(13) Uani 1 1 d . . . . .
C18B C 0.2821(4) 0.7200(4) 0.0918(3) 0.0297(13) Uani 1 1 d . . . . .
C19B C 0.2280(4) 0.8208(4) 0.0689(3) 0.0379(15) Uani 1 1 d . . . . .
H19B H 0.171903 0.828295 0.036224 0.045 Uiso 1 1 calc R U . . .
C20B C 0.2563(5) 0.9078(5) 0.0939(3) 0.0456(16) Uani 1 1 d . . . . .
H20B H 0.220774 0.973126 0.077220 0.055 Uiso 1 1 calc R U . . .
C21B C 0.5728(4) 0.3075(4) 0.0480(3) 0.0212(12) Uani 1 1 d . . . . .
C22B C 0.5274(4) 0.2254(4) 0.0261(3) 0.0266(12) Uani 1 1 d . . . . .
C23B C 0.5698(4) 0.1243(4) 0.0517(3) 0.0358(14) Uani 1 1 d . . . . .
H23B H 0.540660 0.071390 0.034488 0.043 Uiso 1 1 calc R U . . .
C24B C 0.6522(4) 0.0981(4) 0.1010(3) 0.0383(15) Uani 1 1 d . . . . .
C25B C 0.6950(4) 0.1793(4) 0.1227(3) 0.0342(14) Uani 1 1 d . . . . .
H25B H 0.749543 0.165021 0.157021 0.041 Uiso 1 1 calc R U . . .
C26B C 0.6613(4) 0.2814(4) 0.0961(3) 0.0283(13) Uani 1 1 d . . . . .
C27B C 0.4411(4) 0.2388(4) -0.0265(3) 0.0306(13) Uani 1 1 d . . . . .
H27B H 0.432728 0.179251 -0.049275 0.037 Uiso 1 1 calc R U . . .
C28B C 0.2972(4) 0.3078(4) -0.1022(3) 0.0386(15) Uani 1 1 d . . . . .
H28C H 0.230789 0.306410 -0.076856 0.046 Uiso 1 1 calc R U . . .
H28D H 0.321157 0.241604 -0.124627 0.046 Uiso 1 1 calc R U . . .
C29B C 0.2792(5) 0.3913(5) -0.1633(3) 0.0421(16) Uani 1 1 d . . . . .
H29C H 0.241555 0.368841 -0.203634 0.050 Uiso 1 1 calc R U . . .
H29D H 0.346869 0.400120 -0.183185 0.050 Uiso 1 1 calc R U . . .
C30B C 0.2175(5) 0.4957(4) -0.1385(3) 0.0393(15) Uani 1 1 d . . . . .
H30C H 0.188660 0.537323 -0.182265 0.047 Uiso 1 1 calc R U . . .
H30D H 0.159248 0.484840 -0.106559 0.047 Uiso 1 1 calc R U . . .
C31B C 0.2829(4) 0.6433(4) -0.1233(3) 0.0291(13) Uani 1 1 d . . . . .
H31B H 0.241436 0.664886 -0.165260 0.035 Uiso 1 1 calc R U . . .
C32B C 0.6953(6) -0.0105(5) 0.1280(4) 0.069(2) Uani 1 1 d . . . . .
H32D H 0.641215 -0.037696 0.154301 0.103 Uiso 1 1 calc R U . . .
H32E H 0.752801 -0.011779 0.161248 0.103 Uiso 1 1 calc R U . . .
H32F H 0.719730 -0.051912 0.086006 0.103 Uiso 1 1 calc R U . . .
Cl1A Cl 0.43944(15) 1.05138(14) 0.36003(11) 0.0691(6) Uani 1 1 d . . . . .
Cl2A Cl 0.84770(16) 0.02260(14) 0.31897(12) 0.0740(6) Uani 1 1 d . . . . .
Cl1B Cl -0.02154(15) 0.11072(17) 0.11754(14) 0.0869(7) Uani 1 1 d . . . . .
Cl2B Cl 0.37791(17) 1.00806(14) 0.17164(14) 0.0835(7) Uani 1 1 d . . . . .
Dy1A Dy 0.85564(2) 0.56045(2) 0.46883(2) 0.02539(8) Uani 1 1 d . . . . .
Dy1B Dy 0.35435(2) 0.48605(2) 0.02925(2) 0.02235(8) Uani 1 1 d . . . . .
N1A N 0.8379(3) 0.6810(3) 0.3516(2) 0.0275(11) Uani 1 1 d . . . . .
N2A N 0.9183(3) 0.4814(3) 0.3418(2) 0.0276(10) Uani 1 1 d . . . . .
N3A N 0.8693(3) 0.7347(4) 0.5257(2) 0.0336(12) Uani 1 1 d . . . . .
N4A N 0.7886(3) 0.5459(4) 0.6032(3) 0.0342(12) Uani 1 1 d . . . . .
N1B N 0.3495(3) 0.3536(3) 0.1344(2) 0.0277(11) Uani 1 1 d . . . . .
N2B N 0.4162(3) 0.5248(3) 0.1565(2) 0.0272(10) Uani 1 1 d . . . . .
N3B N 0.3753(3) 0.3214(3) -0.0456(2) 0.0288(11) Uani 1 1 d . . . . .
N4B N 0.2829(3) 0.5520(3) -0.0977(2) 0.0276(11) Uani 1 1 d . . . . .
O1A O 0.6913(3) 0.6520(3) 0.4642(2) 0.0378(10) Uani 1 1 d . . . . .
O2A O 0.7786(3) 0.4283(3) 0.45192(19) 0.0334(9) Uani 1 1 d . . . . .
O3A O 1.0301(3) 0.5794(3) 0.46398(18) 0.0271(8) Uani 1 1 d . . . . .
O1B O 0.1940(3) 0.4472(3) 0.0325(2) 0.0314(9) Uani 1 1 d . . . . .
O2B O 0.2596(3) 0.6393(3) 0.06211(19) 0.0306(9) Uani 1 1 d . . . . .
O3B O 0.5351(2) 0.4041(2) 0.02437(18) 0.0236(8) Uani 1 1 d . . . . .
C33 C 0.4733(19) 0.4790(14) 0.4619(8) 0.126(8) Uiso 0.5 1 d D U P . .
H33A H 0.419057 0.439887 0.458723 0.151 Uiso 0.5 1 d R U P . .
H33B H 0.539757 0.435827 0.449392 0.151 Uiso 0.5 1 d R U P . .
C34 C 0.4797(13) 0.5064(11) 0.5390(6) 0.061(4) Uiso 0.5 1 d D U P . .
H34A H 0.409322 0.530055 0.557589 0.074 Uiso 0.5 1 d R U P . .
H34B H 0.515612 0.562924 0.537849 0.074 Uiso 0.5 1 d R U P . .
Cl3 Cl 0.4494(2) 0.5925(2) 0.40007(14) 0.1010(8) Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.397(7) . ?
C1A C6A 1.401(7) . ?
C1A N1A 1.435(6) . ?
C2A C3A 1.389(7) . ?
C2A N2A 1.429(7) . ?
C3A C4A 1.389(8) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.371(8) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.375(7) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C7A N1A 1.293(6) . ?
C7A C10A 1.449(7) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.349(8) . ?
C8A C13A 1.381(8) . ?
C8A Cl1A 1.748(6) . ?
C9A C10A 1.409(7) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.399(8) . ?
C11A O1A 1.298(6) . ?
C11A C12A 1.427(8) . ?
C12A C13A 1.354(8) . ?
C12A H12A 0.9300 . ?
C13A H13A 0.9300 . ?
C14A N2A 1.293(7) . ?
C14A C17A 1.437(8) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.372(9) . ?
C15A C20A 1.384(9) . ?
C15A Cl2A 1.753(6) . ?
C16A C17A 1.398(8) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.439(8) . ?
C18A O2A 1.301(6) . ?
C18A C19A 1.411(8) . ?
C19A C20A 1.375(8) . ?
C19A H19A 0.9300 . ?
C20A H20A 0.9300 . ?
C21A O3A 1.334(6) . ?
C21A C26A 1.404(7) . ?
C21A C22A 1.405(7) . ?
C22A C23A 1.403(8) . ?
C22A C27A 1.455(7) . ?
C23A C24A 1.378(8) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.384(8) . ?
C24A C32A 1.509(9) . ?
C25A C26A 1.397(8) . ?
C25A H25A 0.9300 . ?
C26A C31A 1.446(7) 2_766 ?
C27A N3A 1.272(7) . ?
C27A H27A 0.9300 . ?
C28A N3A 1.477(6) . ?
C28A C29A 1.507(8) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C29A C30A 1.517(8) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A N4A 1.476(7) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C31A N4A 1.278(7) . ?
C31A H31A 0.9300 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C1B C6B 1.381(7) . ?
C1B C2B 1.406(7) . ?
C1B N1B 1.437(6) . ?
C2B C3B 1.396(7) . ?
C2B N2B 1.428(7) . ?
C3B C4B 1.370(8) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.377(8) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.372(7) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C7B N1B 1.289(6) . ?
C7B C10B 1.450(7) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.357(8) . ?
C8B C13B 1.389(9) . ?
C8B Cl1B 1.749(6) . ?
C9B C10B 1.403(7) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.408(8) . ?
C11B O1B 1.304(6) . ?
C11B C12B 1.433(7) . ?
C12B C13B 1.369(8) . ?
C12B H12B 0.9300 . ?
C13B H13B 0.9300 . ?
C14B N2B 1.290(7) . ?
C14B C17B 1.447(8) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.364(8) . ?
C15B C20B 1.392(8) . ?
C15B Cl2B 1.741(6) . ?
C16B C17B 1.393(7) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.427(7) . ?
C18B O2B 1.302(6) . ?
C18B C19B 1.417(8) . ?
C19B C20B 1.376(8) . ?
C19B H19B 0.9300 . ?
C20B H20B 0.9300 . ?
C21B O3B 1.323(6) . ?
C21B C22B 1.413(7) . ?
C21B C26B 1.424(7) . ?
C22B C23B 1.397(7) . ?
C22B C27B 1.455(7) . ?
C23B C24B 1.377(7) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.383(7) . ?
C24B C32B 1.491(8) . ?
C25B C26B 1.394(7) . ?
C25B H25B 0.9300 . ?
C26B C31B 1.455(7) 2_665 ?
C27B N3B 1.277(6) . ?
C27B H27B 0.9300 . ?
C28B N3B 1.489(6) . ?
C28B C29B 1.502(8) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C29B C30B 1.527(8) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C30B N4B 1.466(6) . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C31B N4B 1.272(7) . ?
C31B H31B 0.9300 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
Dy1A O2A 2.224(4) . ?
Dy1A O1A 2.227(3) . ?
Dy1A O3A 2.334(3) . ?
Dy1A O3A 2.406(3) 2_766 ?
Dy1A N4A 2.549(4) . ?
Dy1A N1A 2.556(4) . ?
Dy1A N2A 2.588(4) . ?
Dy1A N3A 2.605(5) . ?
Dy1A Dy1A 3.9231(5) 2_766 ?
Dy1B O2B 2.240(3) . ?
Dy1B O1B 2.249(3) . ?
Dy1B O3B 2.376(3) . ?
Dy1B O3B 2.405(3) 2_665 ?
Dy1B N4B 2.514(4) . ?
Dy1B N1B 2.518(4) . ?
Dy1B N2B 2.535(4) . ?
Dy1B N3B 2.574(4) . ?
Dy1B Dy1B 3.9963(5) 2_665 ?
C33 C34 0.68(3) 2_666 ?
C33 C34 1.448(9) . ?
C33 C33 1.71(3) 2_666 ?
C33 Cl3 1.799(14) . ?
C33 H33A 0.9616 . ?
C33 H33B 0.9603 . ?
C33 H34B 0.54(3) 2_666 ?
C34 C34 1.48(3) 2_666 ?
C34 Cl3 1.775(11) 2_666 ?
C34 H34A 0.9611 . ?
C34 H34B 0.9607 . ?

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
C2A C1A C6A 119.7(5) . . ?
C2A C1A N1A 116.1(5) . . ?
C6A C1A N1A 124.2(5) . . ?
C3A C2A C1A 119.3(5) . . ?
C3A C2A N2A 125.2(5) . . ?
C1A C2A N2A 115.6(4) . . ?
C2A C3A C4A 120.2(6) . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A H3A 119.9 . . ?
C5A C4A C3A 120.4(5) . . ?
C5A C4A H4A 119.8 . . ?
C3A C4A H4A 119.8 . . ?
C4A C5A C6A 120.4(6) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C5A C6A C1A 120.0(6) . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
N1A C7A C10A 126.5(5) . . ?
N1A C7A H7A 116.8 . . ?
C10A C7A H7A 116.8 . . ?
C9A C8A C13A 120.5(6) . . ?
C9A C8A Cl1A 120.5(5) . . ?
C13A C8A Cl1A 119.0(5) . . ?
C8A C9A C10A 120.7(6) . . ?
C8A C9A H9A 119.7 . . ?
C10A C9A H9A 119.7 . . ?
C11A C10A C9A 120.5(5) . . ?
C11A C10A C7A 122.7(5) . . ?
C9A C10A C7A 116.7(5) . . ?
O1A C11A C10A 123.8(5) . . ?
O1A C11A C12A 120.1(5) . . ?
C10A C11A C12A 116.1(5) . . ?
C13A C12A C11A 122.4(6) . . ?
C13A C12A H12A 118.8 . . ?
C11A C12A H12A 118.8 . . ?
C12A C13A C8A 119.9(6) . . ?
C12A C13A H13A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
N2A C14A C17A 127.3(5) . . ?
N2A C14A H14A 116.4 . . ?
C17A C14A H14A 116.4 . . ?
C16A C15A C20A 120.6(6) . . ?
C16A C15A Cl2A 119.8(5) . . ?
C20A C15A Cl2A 119.6(5) . . ?
C15A C16A C17A 120.7(6) . . ?
C15A C16A H16A 119.6 . . ?
C17A C16A H16A 119.6 . . ?
C16A C17A C14A 117.1(5) . . ?
C16A C17A C18A 119.7(6) . . ?
C14A C17A C18A 123.0(5) . . ?
O2A C18A C19A 120.9(5) . . ?
O2A C18A C17A 122.0(5) . . ?
C19A C18A C17A 117.0(5) . . ?
C20A C19A C18A 121.8(6) . . ?
C20A C19A H19A 119.1 . . ?
C18A C19A H19A 119.1 . . ?
C19A C20A C15A 120.1(6) . . ?
C19A C20A H20A 120.0 . . ?
C15A C20A H20A 120.0 . . ?
O3A C21A C26A 120.9(5) . . ?
O3A C21A C22A 121.2(5) . . ?
C26A C21A C22A 117.8(5) . . ?
C23A C22A C21A 120.1(5) . . ?
C23A C22A C27A 116.7(5) . . ?
C21A C22A C27A 123.1(5) . . ?
C24A C23A C22A 123.1(6) . . ?
C24A C23A H23A 118.5 . . ?
C22A C23A H23A 118.5 . . ?
C23A C24A C25A 115.5(6) . . ?
C23A C24A C32A 121.4(6) . . ?
C25A C24A C32A 123.1(6) . . ?
C24A C25A C26A 124.2(5) . . ?
C24A C25A H25A 117.9 . . ?
C26A C25A H25A 117.9 . . ?
C25A C26A C21A 119.1(5) . . ?
C25A C26A C31A 116.4(5) . 2_766 ?
C21A C26A C31A 124.4(5) . 2_766 ?
N3A C27A C22A 128.6(6) . . ?
N3A C27A H27A 115.7 . . ?
C22A C27A H27A 115.7 . . ?
N3A C28A C29A 112.6(5) . . ?
N3A C28A H28A 109.1 . . ?
C29A C28A H28A 109.1 . . ?
N3A C28A H28B 109.1 . . ?
C29A C28A H28B 109.1 . . ?
H28A C28A H28B 107.8 . . ?
C28A C29A C30A 116.3(5) . . ?
C28A C29A H29A 108.2 . . ?
C30A C29A H29A 108.2 . . ?
C28A C29A H29B 108.2 . . ?
C30A C29A H29B 108.2 . . ?
H29A C29A H29B 107.4 . . ?
N4A C30A C29A 112.6(5) . . ?
N4A C30A H30A 109.1 . . ?
C29A C30A H30A 109.1 . . ?
N4A C30A H30B 109.1 . . ?
C29A C30A H30B 109.1 . . ?
H30A C30A H30B 107.8 . . ?
N4A C31A C26A 127.5(5) . 2_766 ?
N4A C31A H31A 116.2 . . ?
C26A C31A H31A 116.2 2_766 . ?
C24A C32A H32A 109.5 . . ?
C24A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C24A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C6B C1B C2B 119.7(5) . . ?
C6B C1B N1B 125.3(5) . . ?
C2B C1B N1B 115.0(5) . . ?
C3B C2B C1B 118.5(5) . . ?
C3B C2B N2B 125.5(5) . . ?
C1B C2B N2B 116.0(4) . . ?
C4B C3B C2B 120.3(6) . . ?
C4B C3B H3B 119.8 . . ?
C2B C3B H3B 119.8 . . ?
C3B C4B C5B 121.2(6) . . ?
C3B C4B H4B 119.4 . . ?
C5B C4B H4B 119.4 . . ?
C6B C5B C4B 119.3(6) . . ?
C6B C5B H5B 120.4 . . ?
C4B C5B H5B 120.4 . . ?
C5B C6B C1B 121.1(6) . . ?
C5B C6B H6B 119.5 . . ?
C1B C6B H6B 119.5 . . ?
N1B C7B C10B 127.0(5) . . ?
N1B C7B H7B 116.5 . . ?
C10B C7B H7B 116.5 . . ?
C9B C8B C13B 120.7(6) . . ?
C9B C8B Cl1B 119.4(5) . . ?
C13B C8B Cl1B 119.9(5) . . ?
C8B C9B C10B 121.0(6) . . ?
C8B C9B H9B 119.5 . . ?
C10B C9B H9B 119.5 . . ?
C9B C10B C11B 120.3(5) . . ?
C9B C10B C7B 117.4(5) . . ?
C11B C10B C7B 122.2(5) . . ?
O1B C11B C10B 123.4(5) . . ?
O1B C11B C12B 120.2(5) . . ?
C10B C11B C12B 116.4(5) . . ?
C13B C12B C11B 122.1(6) . . ?
C13B C12B H12B 118.9 . . ?
C11B C12B H12B 118.9 . . ?
C12B C13B C8B 119.4(6) . . ?
C12B C13B H13B 120.3 . . ?
C8B C13B H13B 120.3 . . ?
N2B C14B C17B 126.2(5) . . ?
N2B C14B H14B 116.9 . . ?
C17B C14B H14B 116.9 . . ?
C16B C15B C20B 120.5(5) . . ?
C16B C15B Cl2B 120.4(5) . . ?
C20B C15B Cl2B 119.0(5) . . ?
C15B C16B C17B 120.8(6) . . ?
C15B C16B H16B 119.6 . . ?
C17B C16B H16B 119.6 . . ?
C16B C17B C18B 120.2(5) . . ?
C16B C17B C14B 117.6(5) . . ?
C18B C17B C14B 122.0(5) . . ?
O2B C18B C19B 120.3(5) . . ?
O2B C18B C17B 123.0(5) . . ?
C19B C18B C17B 116.7(5) . . ?
C20B C19B C18B 121.8(6) . . ?
C20B C19B H19B 119.1 . . ?
C18B C19B H19B 119.1 . . ?
C19B C20B C15B 119.6(6) . . ?
C19B C20B H20B 120.2 . . ?
C15B C20B H20B 120.2 . . ?
O3B C21B C22B 121.4(4) . . ?
O3B C21B C26B 121.5(4) . . ?
C22B C21B C26B 117.1(5) . . ?
C23B C22B C21B 119.8(5) . . ?
C23B C22B C27B 116.6(5) . . ?
C21B C22B C27B 123.5(5) . . ?
C24B C23B C22B 124.0(5) . . ?
C24B C23B H23B 118.0 . . ?
C22B C23B H23B 118.0 . . ?
C23B C24B C25B 115.5(5) . . ?
C23B C24B C32B 122.9(5) . . ?
C25B C24B C32B 121.6(5) . . ?
C24B C25B C26B 123.9(5) . . ?
C24B C25B H25B 118.0 . . ?
C26B C25B H25B 118.0 . . ?
C25B C26B C21B 119.5(5) . . ?
C25B C26B C31B 116.6(5) . 2_665 ?
C21B C26B C31B 123.8(5) . 2_665 ?
N3B C27B C22B 128.6(5) . . ?
N3B C27B H27B 115.7 . . ?
C22B C27B H27B 115.7 . . ?
N3B C28B C29B 113.7(5) . . ?
N3B C28B H28C 108.8 . . ?
C29B C28B H28C 108.8 . . ?
N3B C28B H28D 108.8 . . ?
C29B C28B H28D 108.8 . . ?
H28C C28B H28D 107.7 . . ?
C28B C29B C30B 114.3(5) . . ?
C28B C29B H29C 108.7 . . ?
C30B C29B H29C 108.7 . . ?
C28B C29B H29D 108.7 . . ?
C30B C29B H29D 108.7 . . ?
H29C C29B H29D 107.6 . . ?
N4B C30B C29B 112.3(4) . . ?
N4B C30B H30C 109.1 . . ?
C29B C30B H30C 109.1 . . ?
N4B C30B H30D 109.1 . . ?
C29B C30B H30D 109.1 . . ?
H30C C30B H30D 107.9 . . ?
N4B C31B C26B 129.0(5) . 2_665 ?
N4B C31B H31B 115.5 . . ?
C26B C31B H31B 115.5 2_665 . ?
C24B C32B H32D 109.5 . . ?
C24B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C24B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
O2A Dy1A O1A 83.32(14) . . ?
O2A Dy1A O3A 133.53(13) . . ?
O1A Dy1A O3A 141.75(13) . . ?
O2A Dy1A O3A 77.82(12) . 2_766 ?
O1A Dy1A O3A 143.27(13) . 2_766 ?
O3A Dy1A O3A 68.31(14) . 2_766 ?
O2A Dy1A N4A 83.85(14) . . ?
O1A Dy1A N4A 76.40(14) . . ?
O3A Dy1A N4A 112.05(13) . . ?
O3A Dy1A N4A 70.50(13) 2_766 . ?
O2A Dy1A N1A 110.45(13) . . ?
O1A Dy1A N1A 71.62(13) . . ?
O3A Dy1A N1A 83.49(12) . . ?
O3A Dy1A N1A 144.73(12) 2_766 . ?
N4A Dy1A N1A 142.72(14) . . ?
O2A Dy1A N2A 71.13(13) . . ?
O1A Dy1A N2A 112.23(13) . . ?
O3A Dy1A N2A 78.50(12) . . ?
O3A Dy1A N2A 91.10(12) 2_766 . ?
N4A Dy1A N2A 151.78(15) . . ?
N1A Dy1A N2A 61.88(13) . . ?
O2A Dy1A N3A 153.94(13) . . ?
O1A Dy1A N3A 76.49(14) . . ?
O3A Dy1A N3A 70.35(13) . . ?
O3A Dy1A N3A 109.27(13) 2_766 . ?
N4A Dy1A N3A 75.59(15) . . ?
N1A Dy1A N3A 78.72(14) . . ?
N2A Dy1A N3A 131.97(14) . . ?
O2A Dy1A Dy1A 106.28(9) . 2_766 ?
O1A Dy1A Dy1A 163.50(10) . 2_766 ?
O3A Dy1A Dy1A 34.75(9) . 2_766 ?
O3A Dy1A Dy1A 33.56(8) 2_766 2_766 ?
N4A Dy1A Dy1A 91.07(10) . 2_766 ?
N1A Dy1A Dy1A 115.68(9) . 2_766 ?
N2A Dy1A Dy1A 83.87(9) . 2_766 ?
N3A Dy1A Dy1A 90.14(10) . 2_766 ?
O2B Dy1B O1B 81.16(13) . . ?
O2B Dy1B O3B 136.84(11) . . ?
O1B Dy1B O3B 140.50(12) . . ?
O2B Dy1B O3B 81.02(12) . 2_665 ?
O1B Dy1B O3B 146.69(12) . 2_665 ?
O3B Dy1B O3B 66.61(13) . 2_665 ?
O2B Dy1B N4B 81.63(13) . . ?
O1B Dy1B N4B 77.48(14) . . ?
O3B Dy1B N4B 112.49(12) . . ?
O3B Dy1B N4B 72.24(13) 2_665 . ?
O2B Dy1B N1B 109.34(13) . . ?
O1B Dy1B N1B 71.63(13) . . ?
O3B Dy1B N1B 82.87(12) . . ?
O3B Dy1B N1B 141.25(12) 2_665 . ?
N4B Dy1B N1B 144.76(14) . . ?
O2B Dy1B N2B 71.77(13) . . ?
O1B Dy1B N2B 113.43(13) . . ?
O3B Dy1B N2B 78.58(12) . . ?
O3B Dy1B N2B 87.11(12) 2_665 . ?
N4B Dy1B N2B 148.61(14) . . ?
N1B Dy1B N2B 62.96(14) . . ?
O2B Dy1B N3B 150.51(13) . . ?
O1B Dy1B N3B 75.22(13) . . ?
O3B Dy1B N3B 70.85(12) . . ?
O3B Dy1B N3B 109.87(12) 2_665 . ?
N4B Dy1B N3B 76.27(14) . . ?
N1B Dy1B N3B 79.78(14) . . ?
N2B Dy1B N3B 134.19(14) . . ?
O2B Dy1B Dy1B 109.87(9) . 2_665 ?
O1B Dy1B Dy1B 164.12(9) . 2_665 ?
O3B Dy1B Dy1B 33.53(8) . 2_665 ?
O3B Dy1B Dy1B 33.08(8) 2_665 2_665 ?
N4B Dy1B Dy1B 92.52(10) . 2_665 ?
N1B Dy1B Dy1B 113.30(9) . 2_665 ?
N2B Dy1B Dy1B 81.49(9) . 2_665 ?
N3B Dy1B Dy1B 90.54(10) . 2_665 ?
C7A N1A C1A 116.1(5) . . ?
C7A N1A Dy1A 128.9(4) . . ?
C1A N1A Dy1A 114.9(3) . . ?
C14A N2A C2A 118.2(4) . . ?
C14A N2A Dy1A 127.3(4) . . ?
C2A N2A Dy1A 114.5(3) . . ?
C27A N3A C28A 114.0(5) . . ?
C27A N3A Dy1A 122.3(4) . . ?
C28A N3A Dy1A 122.5(4) . . ?
C31A N4A C30A 114.0(5) . . ?
C31A N4A Dy1A 123.1(4) . . ?
C30A N4A Dy1A 121.3(4) . . ?
C7B N1B C1B 114.9(5) . . ?
C7B N1B Dy1B 129.9(4) . . ?
C1B N1B Dy1B 115.1(3) . . ?
C14B N2B C2B 118.6(4) . . ?
C14B N2B Dy1B 126.6(4) . . ?
C2B N2B Dy1B 114.7(3) . . ?
C27B N3B C28B 114.6(4) . . ?
C27B N3B Dy1B 121.6(3) . . ?
C28B N3B Dy1B 122.4(3) . . ?
C31B N4B C30B 115.3(4) . . ?
C31B N4B Dy1B 122.6(3) . . ?
C30B N4B Dy1B 120.7(3) . . ?
C11A O1A Dy1A 140.4(4) . . ?
C18A O2A Dy1A 139.8(3) . . ?
C21A O3A Dy1A 126.6(3) . . ?
C21A O3A Dy1A 121.6(3) . 2_766 ?
Dy1A O3A Dy1A 111.69(14) . 2_766 ?
C11B O1B Dy1B 140.5(3) . . ?
C18B O2B Dy1B 134.3(3) . . ?
C21B O3B Dy1B 124.2(3) . . ?
C21B O3B Dy1B 122.4(3) . 2_665 ?
Dy1B O3B Dy1B 113.39(13) . 2_665 ?
C34 C33 C34 80(2) 2_666 . ?
C34 C33 C33 56.6(19) 2_666 2_666 ?
C34 C33 C33 23.0(9) . 2_666 ?
C34 C33 Cl3 77.1(14) 2_666 . ?
C34 C33 Cl3 110.9(12) . . ?
C33 C33 Cl3 102.3(15) 2_666 . ?
C34 C33 H33A 163.5 2_666 . ?
C34 C33 H33A 108.5 . . ?
C33 C33 H33A 130.5 2_666 . ?
Cl3 C33 H33A 111.9 . . ?
C34 C33 H33B 54.4 2_666 . ?
C34 C33 H33B 106.9 . . ?
C33 C33 H33B 90.9 2_666 . ?
Cl3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.1 . . ?
C34 C33 H34B 103(4) 2_666 2_666 ?
C34 C33 H34B 106(2) . 2_666 ?
C33 C33 H34B 109(2) 2_666 2_666 ?
Cl3 C33 H34B 143(3) . 2_666 ?
H33A C33 H34B 61.2 . 2_666 ?
H33B C33 H34B 50.9 . 2_666 ?
C33 C34 C33 100(2) 2_666 . ?
C33 C34 C34 74(2) 2_666 2_666 ?
C33 C34 C34 26.7(11) . 2_666 ?
C33 C34 Cl3 81.1(14) 2_666 2_666 ?
C33 C34 Cl3 115.5(10) . 2_666 ?
C34 C34 Cl3 110.4(13) 2_666 2_666 ?
C33 C34 H34A 139.3 2_666 . ?
C33 C34 H34A 108.1 . . ?
C34 C34 H34A 130.5 2_666 . ?
Cl3 C34 H34A 110.6 2_666 . ?
C33 C34 H34B 33.4 2_666 . ?
C33 C34 H34B 106.3 . . ?
C34 C34 H34B 83.8 2_666 . ?
Cl3 C34 H34B 107.2 2_666 . ?
H34A C34 H34B 108.8 . . ?
C33 C34 H33B 81(3) 2_666 2_666 ?
C33 C34 H33B 120.6(15) . 2_666 ?
C34 C34 H33B 115.3(18) 2_666 2_666 ?
Cl3 C34 H33B 123.2(16) 2_666 2_666 ?
H34A C34 H33B 59.4 . 2_666 ?
H34B C34 H33B 49.4 . 2_666 ?
C34 Cl3 C33 21.9(9) 2_666 . ?

_refine_diff_density_max         1.042
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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 1888917'
loop_
_audit_author_name
_audit_author_address
'Feng Gao'
;Jiangsu Normal University 
China
;
_audit_update_record             
;
2019-01-05 deposited with the CCDC.	2019-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H52 Cl5 N8 O6 Tb2'
_chemical_formula_weight         1536.23

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   12.9749(10)
_cell_length_b                   13.2493(10)
_cell_length_c                   17.9295(15)
_cell_angle_alpha                87.218(3)
_cell_angle_beta                 88.798(3)
_cell_angle_gamma                78.065(2)
_cell_volume                     3011.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8728
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      25.39

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             1522
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.611
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6218
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31875
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.097
_diffrn_reflns_theta_max         25.429
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             10949
_reflns_number_gt                7158
_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.
 
 _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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0365P)²] 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         10949
_refine_ls_number_parameters     772
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_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
C1A C 0.9184(5) 0.6537(5) 0.2964(3) 0.0273(16) Uani 1 1 d . . . . .
C2A C 0.9609(5) 0.5479(6) 0.2903(4) 0.0300(16) Uani 1 1 d . . . . .
C3A C 1.0377(5) 0.5163(6) 0.2372(4) 0.0377(18) Uani 1 1 d . . . . .
H3A H 1.066739 0.446353 0.233564 0.045 Uiso 1 1 calc R U . . .
C4A C 1.0721(6) 0.5883(7) 0.1892(4) 0.047(2) Uani 1 1 d . . . . .
H4A H 1.122499 0.566422 0.152542 0.056 Uiso 1 1 calc R U . . .
C5A C 1.0316(6) 0.6918(6) 0.1960(4) 0.046(2) Uani 1 1 d . . . . .
H5A H 1.055537 0.739977 0.164353 0.055 Uiso 1 1 calc R U . . .
C6A C 0.9560(5) 0.7245(6) 0.2491(4) 0.0374(18) Uani 1 1 d . . . . .
H6A H 0.929641 0.794820 0.253510 0.045 Uiso 1 1 calc R U . . .
C7A C 0.7616(5) 0.7590(5) 0.3334(4) 0.0364(18) Uani 1 1 d . . . . .
H7A H 0.767755 0.793284 0.287499 0.044 Uiso 1 1 calc R U . . .
C8A C 0.5153(6) 0.9336(6) 0.3898(5) 0.045(2) Uani 1 1 d . . . . .
C9A C 0.6060(6) 0.8922(5) 0.3534(4) 0.0414(19) Uani 1 1 d . . . . .
H9A H 0.626676 0.927203 0.311314 0.050 Uiso 1 1 calc R U . . .
C10A C 0.6687(5) 0.7980(6) 0.3780(4) 0.0346(17) Uani 1 1 d . . . . .
C11A C 0.6364(5) 0.7407(6) 0.4401(4) 0.0371(18) Uani 1 1 d . . . . .
C12A C 0.5408(6) 0.7874(6) 0.4747(5) 0.050(2) Uani 1 1 d . . . . .
H12A H 0.516600 0.752738 0.515593 0.060 Uiso 1 1 calc R U . . .
C13A C 0.4813(6) 0.8822(6) 0.4508(5) 0.051(2) Uani 1 1 d . . . . .
H13A H 0.419308 0.910602 0.475744 0.061 Uiso 1 1 calc R U . . .
C14A C 0.9147(5) 0.3903(6) 0.3201(4) 0.0326(17) Uani 1 1 d . . . . .
H14A H 0.946387 0.372426 0.274239 0.039 Uiso 1 1 calc R U . . .
C15A C 0.8333(7) 0.1418(6) 0.3600(5) 0.049(2) Uani 1 1 d . . . . .
C16A C 0.8814(6) 0.2160(6) 0.3289(4) 0.044(2) Uani 1 1 d . . . . .
H16A H 0.924050 0.202071 0.286741 0.053 Uiso 1 1 calc R U . . .
C17A C 0.8674(5) 0.3131(5) 0.3598(4) 0.0311(17) Uani 1 1 d . . . . .
C18A C 0.7989(5) 0.3366(6) 0.4240(4) 0.0344(18) Uani 1 1 d . . . . .
C19A C 0.7519(6) 0.2566(6) 0.4534(4) 0.042(2) Uani 1 1 d . . . . .
H19A H 0.708005 0.268250 0.495100 0.051 Uiso 1 1 calc R U . . .
C20A C 0.7688(6) 0.1602(6) 0.4219(5) 0.047(2) Uani 1 1 d . . . . .
H20A H 0.736714 0.108662 0.442670 0.056 Uiso 1 1 calc R U . . .
C21A C 1.0665(5) 0.6578(5) 0.4312(4) 0.0265(16) Uani 1 1 d . . . . .
C22A C 1.0193(5) 0.7608(5) 0.4464(4) 0.0317(17) Uani 1 1 d . . . . .
C23A C 1.0591(6) 0.8434(6) 0.4114(4) 0.043(2) Uani 1 1 d . . . . .
H23A H 1.028900 0.910645 0.423576 0.051 Uiso 1 1 calc R U . . .
C24A C 1.1404(6) 0.8279(6) 0.3604(5) 0.045(2) Uani 1 1 d . . . . .
C25A C 1.1850(6) 0.7264(6) 0.3457(4) 0.0372(18) Uani 1 1 d . . . . .
H25A H 1.239077 0.713603 0.310373 0.045 Uiso 1 1 calc R U . . .
C26A C 1.1521(5) 0.6431(6) 0.3815(4) 0.0335(17) Uani 1 1 d . . . . .
C27A C 0.9326(5) 0.7893(5) 0.5002(4) 0.0343(17) Uani 1 1 d . . . . .
H27A H 0.923175 0.855373 0.518064 0.041 Uiso 1 1 calc R U . . .
C28A C 0.7910(6) 0.7885(6) 0.5776(4) 0.0408(19) Uani 1 1 d . . . . .
H28A H 0.723415 0.807748 0.553028 0.049 Uiso 1 1 calc R U . . .
H28B H 0.811332 0.851316 0.591661 0.049 Uiso 1 1 calc R U . . .
C29A C 0.7793(6) 0.7220(6) 0.6479(4) 0.047(2) Uani 1 1 d . . . . .
H29A H 0.849064 0.692153 0.666689 0.056 Uiso 1 1 calc R U . . .
H29B H 0.742447 0.766420 0.685627 0.056 Uiso 1 1 calc R U . . .
C30A C 0.7212(6) 0.6354(6) 0.6379(4) 0.047(2) Uani 1 1 d . . . . .
H30A H 0.696276 0.613787 0.686296 0.056 Uiso 1 1 calc R U . . .
H30B H 0.660232 0.661027 0.606879 0.056 Uiso 1 1 calc R U . . .
C31A C 0.7903(5) 0.4591(6) 0.6389(4) 0.0346(18) Uani 1 1 d . . . . .
H31A H 0.750587 0.461538 0.682841 0.042 Uiso 1 1 calc R U . . .
C32A C 1.1777(8) 0.9183(7) 0.3222(6) 0.086(4) Uani 1 1 d . . . . .
H32A H 1.121068 0.977831 0.320948 0.128 Uiso 1 1 calc R U . . .
H32B H 1.200278 0.901718 0.272161 0.128 Uiso 1 1 calc R U . . .
H32C H 1.235559 0.932902 0.349384 0.128 Uiso 1 1 calc R U . . .
C1B C 0.4314(5) 0.3450(5) 0.1887(4) 0.0273(16) Uani 1 1 d . . . . .
C2B C 0.4648(5) 0.4365(5) 0.2012(4) 0.0276(16) Uani 1 1 d . . . . .
C3B C 0.5434(6) 0.4343(6) 0.2539(4) 0.0387(19) Uani 1 1 d . . . . .
H3B H 0.567039 0.494256 0.262584 0.046 Uiso 1 1 calc R U . . .
C4B C 0.5855(6) 0.3446(6) 0.2925(4) 0.045(2) Uani 1 1 d . . . . .
H4B H 0.636313 0.344543 0.328393 0.054 Uiso 1 1 calc R U . . .
C5B C 0.5541(5) 0.2545(6) 0.2794(4) 0.042(2) Uani 1 1 d . . . . .
H5B H 0.584555 0.193579 0.305387 0.050 Uiso 1 1 calc R U . . .
C6B C 0.4770(5) 0.2543(5) 0.2273(4) 0.0336(17) Uani 1 1 d . . . . .
H6B H 0.455690 0.193227 0.218300 0.040 Uiso 1 1 calc R U . . .
C7B C 0.2822(5) 0.2951(5) 0.1488(4) 0.0298(16) Uani 1 1 d . . . . .
H7B H 0.296286 0.248512 0.189611 0.036 Uiso 1 1 calc R U . . .
C8B C 0.0415(6) 0.2109(6) 0.0941(5) 0.050(2) Uani 1 1 d . . . . .
C9B C 0.1334(6) 0.2137(6) 0.1278(5) 0.046(2) Uani 1 1 d . . . . .
H9B H 0.160408 0.163547 0.164411 0.055 Uiso 1 1 calc R U . . .
C10B C 0.1882(5) 0.2929(5) 0.1073(4) 0.0300(16) Uani 1 1 d . . . . .
C11B C 0.1464(5) 0.3718(6) 0.0530(4) 0.0319(17) Uani 1 1 d . . . . .
C12B C 0.0486(6) 0.3641(6) 0.0205(5) 0.044(2) Uani 1 1 d . . . . .
H12B H 0.018902 0.413786 -0.015627 0.052 Uiso 1 1 calc R U . . .
C13B C -0.0020(6) 0.2878(6) 0.0401(5) 0.049(2) Uani 1 1 d . . . . .
H13B H -0.065717 0.285707 0.017996 0.059 Uiso 1 1 calc R U . . .
C14B C 0.4122(5) 0.6164(6) 0.1827(4) 0.0344(17) Uani 1 1 d . . . . .
H14B H 0.446342 0.619007 0.227494 0.041 Uiso 1 1 calc R U . . .
C15B C 0.3395(6) 0.8981(6) 0.1445(5) 0.042(2) Uani 1 1 d . . . . .
C16B C 0.3864(6) 0.8033(6) 0.1732(4) 0.0417(19) Uani 1 1 d . . . . .
H16B H 0.436466 0.797875 0.210328 0.050 Uiso 1 1 calc R U . . .
C17B C 0.3603(5) 0.7136(5) 0.1476(4) 0.0319(17) Uani 1 1 d . . . . .
C18B C 0.2823(5) 0.7213(5) 0.0916(4) 0.0298(16) Uani 1 1 d . . . . .
C19B C 0.2286(6) 0.8217(5) 0.0688(4) 0.0379(18) Uani 1 1 d . . . . .
H19B H 0.172797 0.829708 0.035841 0.046 Uiso 1 1 calc R U . . .
C20B C 0.2580(6) 0.9081(6) 0.0946(4) 0.044(2) Uani 1 1 d . . . . .
H20B H 0.222543 0.973505 0.078302 0.053 Uiso 1 1 calc R U . . .
C21B C 0.5736(5) 0.3077(5) 0.0484(3) 0.0220(15) Uani 1 1 d . . . . .
C22B C 0.5277(5) 0.2251(5) 0.0271(4) 0.0270(15) Uani 1 1 d . . . . .
C23B C 0.5692(5) 0.1241(5) 0.0523(4) 0.0362(18) Uani 1 1 d . . . . .
H23B H 0.539540 0.071311 0.035428 0.043 Uiso 1 1 calc R U . . .
C24B C 0.6526(6) 0.0987(5) 0.1013(4) 0.0390(19) Uani 1 1 d . . . . .
C25B C 0.6953(5) 0.1797(5) 0.1228(4) 0.0363(18) Uani 1 1 d . . . . .
H25B H 0.750079 0.165431 0.156819 0.044 Uiso 1 1 calc R U . . .
C26B C 0.6612(5) 0.2812(5) 0.0965(3) 0.0233(15) Uani 1 1 d . . . . .
C27B C 0.4413(5) 0.2388(5) -0.0262(4) 0.0298(16) Uani 1 1 d . . . . .
H27B H 0.433558 0.179710 -0.049605 0.036 Uiso 1 1 calc R U . . .
C28B C 0.2975(6) 0.3073(6) -0.1014(4) 0.0413(19) Uani 1 1 d . . . . .
H28C H 0.231222 0.304187 -0.076237 0.050 Uiso 1 1 calc R U . . .
H28D H 0.322771 0.241718 -0.124149 0.050 Uiso 1 1 calc R U . . .
C29B C 0.2781(6) 0.3915(6) -0.1618(4) 0.043(2) Uani 1 1 d . . . . .
H29C H 0.240354 0.368600 -0.201747 0.052 Uiso 1 1 calc R U . . .
H29D H 0.345704 0.400372 -0.182075 0.052 Uiso 1 1 calc R U . . .
C30B C 0.2169(6) 0.4959(5) -0.1392(4) 0.0398(19) Uani 1 1 d . . . . .
H30C H 0.189965 0.536836 -0.183641 0.048 Uiso 1 1 calc R U . . .
H30D H 0.157147 0.486380 -0.108275 0.048 Uiso 1 1 calc R U . . .
C31B C 0.2827(5) 0.6442(6) -0.1230(4) 0.0312(17) Uani 1 1 d . . . . .
H31B H 0.240566 0.666425 -0.164419 0.037 Uiso 1 1 calc R U . . .
C32B C 0.6951(7) -0.0108(6) 0.1290(5) 0.068(3) Uani 1 1 d . . . . .
H32D H 0.642075 -0.035532 0.158490 0.102 Uiso 1 1 calc R U . . .
H32E H 0.755994 -0.012985 0.159044 0.102 Uiso 1 1 calc R U . . .
H32F H 0.714347 -0.053562 0.087184 0.102 Uiso 1 1 calc R U . . .
Cl1A Cl 0.43939(19) 1.05247(17) 0.36012(14) 0.0701(7) Uani 1 1 d . . . . .
Cl2A Cl 0.8487(2) 0.02198(18) 0.31811(16) 0.0749(7) Uani 1 1 d . . . . .
Cl1B Cl -0.02118(19) 0.1083(2) 0.11759(18) 0.0883(9) Uani 1 1 d . . . . .
Cl2B Cl 0.3791(2) 1.00812(18) 0.17209(18) 0.0848(9) Uani 1 1 d . . . . .
N1A N 0.8368(4) 0.6815(4) 0.3509(3) 0.0278(13) Uani 1 1 d . . . . .
N2A N 0.9173(4) 0.4808(4) 0.3416(3) 0.0291(13) Uani 1 1 d . . . . .
N3A N 0.8695(4) 0.7351(4) 0.5252(3) 0.0336(14) Uani 1 1 d . . . . .
N4A N 0.7883(4) 0.5451(5) 0.6033(3) 0.0352(15) Uani 1 1 d . . . . .
N1B N 0.3490(4) 0.3544(4) 0.1358(3) 0.0272(13) Uani 1 1 d . . . . .
N2B N 0.4154(4) 0.5251(4) 0.1572(3) 0.0289(13) Uani 1 1 d . . . . .
N3B N 0.3750(4) 0.3218(4) -0.0449(3) 0.0300(14) Uani 1 1 d . . . . .
N4B N 0.2823(4) 0.5522(4) -0.0980(3) 0.0288(13) Uani 1 1 d . . . . .
O1A O 0.6903(3) 0.6528(4) 0.4641(3) 0.0386(13) Uani 1 1 d . . . . .
O2A O 0.7782(3) 0.4264(4) 0.4519(3) 0.0350(12) Uani 1 1 d . . . . .
O3A O 1.0307(3) 0.5789(3) 0.4632(2) 0.0284(11) Uani 1 1 d . . . . .
O1B O 0.1920(3) 0.4471(3) 0.0335(3) 0.0332(12) Uani 1 1 d . . . . .
O2B O 0.2582(3) 0.6408(3) 0.0624(2) 0.0288(11) Uani 1 1 d . . . . .
O3B O 0.5354(3) 0.4039(3) 0.0246(2) 0.0222(10) Uani 1 1 d . . . . .
Tb1A Tb 0.85491(2) 0.56015(3) 0.46855(2) 0.02639(10) Uani 1 1 d . . . . .
Tb1B Tb 0.35348(2) 0.48646(2) 0.02969(2) 0.02238(10) Uani 1 1 d . . . . .
C33 C 0.471(2) 0.4791(16) 0.4631(9) 0.120(9) Uiso 0.5 1 d D U P . .
H33A H 0.417136 0.440017 0.459957 0.144 Uiso 0.5 1 d R U P . .
H33B H 0.537836 0.435957 0.450627 0.144 Uiso 0.5 1 d R U P . .
C34 C 0.4829(16) 0.5101(14) 0.5404(8) 0.067(6) Uiso 0.5 1 d D U P . .
H34A H 0.412533 0.533807 0.559005 0.080 Uiso 0.5 1 d R U P . .
H34B H 0.518823 0.566677 0.539265 0.080 Uiso 0.5 1 d R U P . .
Cl3 Cl 0.4500(3) 0.5925(3) 0.40042(19) 0.1048(10) Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C6A 1.390(9) . ?
C1A C2A 1.406(9) . ?
C1A N1A 1.429(8) . ?
C2A C3A 1.379(9) . ?
C2A N2A 1.436(8) . ?
C3A C4A 1.389(10) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.374(11) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.372(10) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C7A N1A 1.293(8) . ?
C7A C10A 1.449(9) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.358(10) . ?
C8A C13A 1.375(10) . ?
C8A Cl1A 1.742(7) . ?
C9A C10A 1.399(9) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.422(10) . ?
C11A O1A 1.287(8) . ?
C11A C12A 1.412(10) . ?
C12A C13A 1.384(10) . ?
C12A H12A 0.9300 . ?
C13A H13A 0.9300 . ?
C14A N2A 1.285(8) . ?
C14A C17A 1.450(9) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.360(10) . ?
C15A C20A 1.377(11) . ?
C15A Cl2A 1.762(8) . ?
C16A C17A 1.402(10) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.445(10) . ?
C18A O2A 1.288(8) . ?
C18A C19A 1.405(10) . ?
C19A C20A 1.395(11) . ?
C19A H19A 0.9300 . ?
C20A H20A 0.9300 . ?
C21A O3A 1.330(7) . ?
C21A C26A 1.397(9) . ?
C21A C22A 1.413(9) . ?
C22A C23A 1.417(9) . ?
C22A C27A 1.468(9) . ?
C23A C24A 1.372(10) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.384(10) . ?
C24A C32A 1.512(10) . ?
C25A C26A 1.389(9) . ?
C25A H25A 0.9300 . ?
C26A C31A 1.465(10) 2_766 ?
C27A N3A 1.258(8) . ?
C27A H27A 0.9300 . ?
C28A N3A 1.466(8) . ?
C28A C29A 1.525(10) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C29A C30A 1.516(10) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A N4A 1.482(9) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C31A N4A 1.274(8) . ?
C31A H31A 0.9300 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C1B C6B 1.384(9) . ?
C1B C2B 1.398(9) . ?
C1B N1B 1.426(8) . ?
C2B C3B 1.399(9) . ?
C2B N2B 1.427(8) . ?
C3B C4B 1.362(10) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.372(10) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.382(9) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C7B N1B 1.294(8) . ?
C7B C10B 1.448(9) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.356(10) . ?
C8B C13B 1.408(11) . ?
C8B Cl1B 1.753(8) . ?
C9B C10B 1.415(9) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.422(9) . ?
C11B O1B 1.293(8) . ?
C11B C12B 1.433(9) . ?
C12B C13B 1.344(10) . ?
C12B H12B 0.9300 . ?
C13B H13B 0.9300 . ?
C14B N2B 1.306(8) . ?
C14B C17B 1.446(10) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.359(10) . ?
C15B C20B 1.380(10) . ?
C15B Cl2B 1.740(7) . ?
C16B C17B 1.401(9) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.426(9) . ?
C18B O2B 1.307(8) . ?
C18B C19B 1.413(9) . ?
C19B C20B 1.382(10) . ?
C19B H19B 0.9300 . ?
C20B H20B 0.9300 . ?
C21B O3B 1.322(7) . ?
C21B C26B 1.417(8) . ?
C21B C22B 1.420(9) . ?
C22B C23B 1.392(9) . ?
C22B C27B 1.466(9) . ?
C23B C24B 1.385(9) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.378(9) . ?
C24B C32B 1.505(10) . ?
C25B C26B 1.389(9) . ?
C25B H25B 0.9300 . ?
C26B C31B 1.446(9) 2_665 ?
C27B N3B 1.282(8) . ?
C27B H27B 0.9300 . ?
C28B N3B 1.488(8) . ?
C28B C29B 1.504(10) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C29B C30B 1.515(10) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C30B N4B 1.472(8) . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C31B N4B 1.280(8) . ?
C31B H31B 0.9300 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
N1A Tb1A 2.574(5) . ?
N2A Tb1A 2.597(6) . ?
N3A Tb1A 2.618(6) . ?
N4A Tb1A 2.562(6) . ?
N1B Tb1B 2.530(5) . ?
N2B Tb1B 2.548(5) . ?
N3B Tb1B 2.577(5) . ?
N4B Tb1B 2.532(5) . ?
O1A Tb1A 2.233(4) . ?
O2A Tb1A 2.239(5) . ?
O3A Tb1A 2.344(4) . ?
O3A Tb1A 2.413(4) 2_766 ?
O1B Tb1B 2.260(4) . ?
O2B Tb1B 2.257(4) . ?
O3B Tb1B 2.389(4) . ?
O3B Tb1B 2.410(4) 2_665 ?
Tb1A Tb1A 3.9382(7) 2_766 ?
Tb1B Tb1B 4.0094(7) 2_665 ?
C33 C34 0.64(4) 2_666 ?
C33 C34 1.483(9) . ?
C33 C33 1.70(3) 2_666 ?
C33 Cl3 1.810(16) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H34B 0.60(3) 2_666 ?
C34 C34 1.53(3) 2_666 ?
C34 Cl3 1.773(13) 2_666 ?
C34 H34A 0.9600 . ?
C34 H34B 0.9599 . ?

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
C6A C1A C2A 119.0(6) . . ?
C6A C1A N1A 124.0(6) . . ?
C2A C1A N1A 117.0(6) . . ?
C3A C2A C1A 119.6(7) . . ?
C3A C2A N2A 125.4(7) . . ?
C1A C2A N2A 115.0(6) . . ?
C2A C3A C4A 120.4(7) . . ?
C2A C3A H3A 119.8 . . ?
C4A C3A H3A 119.8 . . ?
C5A C4A C3A 119.9(7) . . ?
C5A C4A H4A 120.1 . . ?
C3A C4A H4A 120.1 . . ?
C6A C5A C4A 120.4(7) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C5A C6A C1A 120.7(7) . . ?
C5A C6A H6A 119.6 . . ?
C1A C6A H6A 119.6 . . ?
N1A C7A C10A 126.6(7) . . ?
N1A C7A H7A 116.7 . . ?
C10A C7A H7A 116.7 . . ?
C9A C8A C13A 120.6(7) . . ?
C9A C8A Cl1A 120.9(6) . . ?
C13A C8A Cl1A 118.5(6) . . ?
C8A C9A C10A 121.2(7) . . ?
C8A C9A H9A 119.4 . . ?
C10A C9A H9A 119.4 . . ?
C9A C10A C11A 120.5(7) . . ?
C9A C10A C7A 116.7(7) . . ?
C11A C10A C7A 122.7(6) . . ?
O1A C11A C12A 121.8(7) . . ?
O1A C11A C10A 122.9(6) . . ?
C12A C11A C10A 115.3(7) . . ?
C13A C12A C11A 123.3(8) . . ?
C13A C12A H12A 118.3 . . ?
C11A C12A H12A 118.3 . . ?
C8A C13A C12A 119.0(7) . . ?
C8A C13A H13A 120.5 . . ?
C12A C13A H13A 120.5 . . ?
N2A C14A C17A 126.7(7) . . ?
N2A C14A H14A 116.6 . . ?
C17A C14A H14A 116.6 . . ?
C16A C15A C20A 121.2(8) . . ?
C16A C15A Cl2A 119.7(7) . . ?
C20A C15A Cl2A 119.1(6) . . ?
C15A C16A C17A 120.6(8) . . ?
C15A C16A H16A 119.7 . . ?
C17A C16A H16A 119.7 . . ?
C16A C17A C18A 120.2(7) . . ?
C16A C17A C14A 117.1(7) . . ?
C18A C17A C14A 122.3(6) . . ?
O2A C18A C19A 121.0(7) . . ?
O2A C18A C17A 122.8(6) . . ?
C19A C18A C17A 116.2(7) . . ?
C20A C19A C18A 122.2(8) . . ?
C20A C19A H19A 118.9 . . ?
C18A C19A H19A 118.9 . . ?
C15A C20A C19A 119.6(7) . . ?
C15A C20A H20A 120.2 . . ?
C19A C20A H20A 120.2 . . ?
O3A C21A C26A 122.0(6) . . ?
O3A C21A C22A 121.2(6) . . ?
C26A C21A C22A 116.9(6) . . ?
C21A C22A C23A 119.9(7) . . ?
C21A C22A C27A 123.7(6) . . ?
C23A C22A C27A 116.3(6) . . ?
C24A C23A C22A 122.4(7) . . ?
C24A C23A H23A 118.8 . . ?
C22A C23A H23A 118.8 . . ?
C23A C24A C25A 116.8(7) . . ?
C23A C24A C32A 120.7(7) . . ?
C25A C24A C32A 122.5(7) . . ?
C24A C25A C26A 122.6(7) . . ?
C24A C25A H25A 118.7 . . ?
C26A C25A H25A 118.7 . . ?
C25A C26A C21A 121.2(7) . . ?
C25A C26A C31A 115.6(6) . 2_766 ?
C21A C26A C31A 123.1(7) . 2_766 ?
N3A C27A C22A 127.8(7) . . ?
N3A C27A H27A 116.1 . . ?
C22A C27A H27A 116.1 . . ?
N3A C28A C29A 112.4(6) . . ?
N3A C28A H28A 109.1 . . ?
C29A C28A H28A 109.1 . . ?
N3A C28A H28B 109.1 . . ?
C29A C28A H28B 109.1 . . ?
H28A C28A H28B 107.8 . . ?
C30A C29A C28A 115.4(7) . . ?
C30A C29A H29A 108.4 . . ?
C28A C29A H29A 108.4 . . ?
C30A C29A H29B 108.4 . . ?
C28A C29A H29B 108.4 . . ?
H29A C29A H29B 107.5 . . ?
N4A C30A C29A 112.5(6) . . ?
N4A C30A H30A 109.1 . . ?
C29A C30A H30A 109.1 . . ?
N4A C30A H30B 109.1 . . ?
C29A C30A H30B 109.1 . . ?
H30A C30A H30B 107.8 . . ?
N4A C31A C26A 127.4(6) . 2_766 ?
N4A C31A H31A 116.3 . . ?
C26A C31A H31A 116.3 2_766 . ?
C24A C32A H32A 109.5 . . ?
C24A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C24A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C6B C1B C2B 120.0(6) . . ?
C6B C1B N1B 124.7(6) . . ?
C2B C1B N1B 115.3(6) . . ?
C1B C2B C3B 118.7(6) . . ?
C1B C2B N2B 115.8(6) . . ?
C3B C2B N2B 125.5(6) . . ?
C4B C3B C2B 120.3(7) . . ?
C4B C3B H3B 119.8 . . ?
C2B C3B H3B 119.8 . . ?
C3B C4B C5B 121.0(7) . . ?
C3B C4B H4B 119.5 . . ?
C5B C4B H4B 119.5 . . ?
C4B C5B C6B 119.9(7) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C1B C6B C5B 120.1(7) . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
N1B C7B C10B 127.7(6) . . ?
N1B C7B H7B 116.2 . . ?
C10B C7B H7B 116.2 . . ?
C9B C8B C13B 120.8(7) . . ?
C9B C8B Cl1B 118.8(7) . . ?
C13B C8B Cl1B 120.4(6) . . ?
C8B C9B C10B 120.0(7) . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B C11B 120.6(6) . . ?
C9B C10B C7B 117.1(6) . . ?
C11B C10B C7B 122.0(6) . . ?
O1B C11B C10B 123.2(6) . . ?
O1B C11B C12B 120.8(6) . . ?
C10B C11B C12B 116.1(6) . . ?
C13B C12B C11B 122.5(7) . . ?
C13B C12B H12B 118.7 . . ?
C11B C12B H12B 118.7 . . ?
C12B C13B C8B 120.0(7) . . ?
C12B C13B H13B 120.0 . . ?
C8B C13B H13B 120.0 . . ?
N2B C14B C17B 125.7(6) . . ?
N2B C14B H14B 117.1 . . ?
C17B C14B H14B 117.1 . . ?
C16B C15B C20B 120.2(7) . . ?
C16B C15B Cl2B 120.4(6) . . ?
C20B C15B Cl2B 119.4(6) . . ?
C15B C16B C17B 120.9(7) . . ?
C15B C16B H16B 119.5 . . ?
C17B C16B H16B 119.5 . . ?
C16B C17B C18B 119.9(7) . . ?
C16B C17B C14B 117.0(7) . . ?
C18B C17B C14B 123.0(6) . . ?
O2B C18B C19B 119.9(6) . . ?
O2B C18B C17B 123.0(6) . . ?
C19B C18B C17B 117.0(6) . . ?
C20B C19B C18B 120.9(7) . . ?
C20B C19B H19B 119.5 . . ?
C18B C19B H19B 119.5 . . ?
C15B C20B C19B 120.5(7) . . ?
C15B C20B H20B 119.7 . . ?
C19B C20B H20B 119.7 . . ?
O3B C21B C26B 122.3(6) . . ?
O3B C21B C22B 121.3(6) . . ?
C26B C21B C22B 116.4(6) . . ?
C23B C22B C21B 120.6(6) . . ?
C23B C22B C27B 116.3(6) . . ?
C21B C22B C27B 123.0(6) . . ?
C24B C23B C22B 122.9(7) . . ?
C24B C23B H23B 118.5 . . ?
C22B C23B H23B 118.5 . . ?
C25B C24B C23B 116.0(7) . . ?
C25B C24B C32B 121.8(7) . . ?
C23B C24B C32B 122.2(7) . . ?
C24B C25B C26B 123.8(7) . . ?
C24B C25B H25B 118.1 . . ?
C26B C25B H25B 118.1 . . ?
C25B C26B C21B 120.1(6) . . ?
C25B C26B C31B 116.4(6) . 2_665 ?
C21B C26B C31B 123.4(6) . 2_665 ?
N3B C27B C22B 128.4(6) . . ?
N3B C27B H27B 115.8 . . ?
C22B C27B H27B 115.8 . . ?
N3B C28B C29B 113.7(6) . . ?
N3B C28B H28C 108.8 . . ?
C29B C28B H28C 108.8 . . ?
N3B C28B H28D 108.8 . . ?
C29B C28B H28D 108.8 . . ?
H28C C28B H28D 107.7 . . ?
C28B C29B C30B 116.4(7) . . ?
C28B C29B H29C 108.2 . . ?
C30B C29B H29C 108.2 . . ?
C28B C29B H29D 108.2 . . ?
C30B C29B H29D 108.2 . . ?
H29C C29B H29D 107.3 . . ?
N4B C30B C29B 112.1(6) . . ?
N4B C30B H30C 109.2 . . ?
C29B C30B H30C 109.2 . . ?
N4B C30B H30D 109.2 . . ?
C29B C30B H30D 109.2 . . ?
H30C C30B H30D 107.9 . . ?
N4B C31B C26B 129.6(6) . 2_665 ?
N4B C31B H31B 115.2 . . ?
C26B C31B H31B 115.2 2_665 . ?
C24B C32B H32D 109.5 . . ?
C24B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C24B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C7A N1A C1A 116.8(6) . . ?
C7A N1A Tb1A 128.8(5) . . ?
C1A N1A Tb1A 114.3(4) . . ?
C14A N2A C2A 117.2(6) . . ?
C14A N2A Tb1A 128.2(5) . . ?
C2A N2A Tb1A 114.5(4) . . ?
C27A N3A C28A 113.5(6) . . ?
C27A N3A Tb1A 122.9(5) . . ?
C28A N3A Tb1A 122.5(4) . . ?
C31A N4A C30A 114.6(6) . . ?
C31A N4A Tb1A 123.5(5) . . ?
C30A N4A Tb1A 120.3(4) . . ?
C7B N1B C1B 116.0(6) . . ?
C7B N1B Tb1B 129.0(4) . . ?
C1B N1B Tb1B 114.9(4) . . ?
C14B N2B C2B 118.4(6) . . ?
C14B N2B Tb1B 126.6(5) . . ?
C2B N2B Tb1B 114.8(4) . . ?
C27B N3B C28B 113.9(6) . . ?
C27B N3B Tb1B 122.0(4) . . ?
C28B N3B Tb1B 122.7(4) . . ?
C31B N4B C30B 115.6(5) . . ?
C31B N4B Tb1B 121.8(4) . . ?
C30B N4B Tb1B 121.1(4) . . ?
C11A O1A Tb1A 141.7(5) . . ?
C18A O2A Tb1A 139.9(4) . . ?
C21A O3A Tb1A 126.4(4) . . ?
C21A O3A Tb1A 121.7(4) . 2_766 ?
Tb1A O3A Tb1A 111.77(17) . 2_766 ?
C11B O1B Tb1B 140.4(4) . . ?
C18B O2B Tb1B 133.6(4) . . ?
C21B O3B Tb1B 124.6(4) . . ?
C21B O3B Tb1B 122.0(4) . 2_665 ?
Tb1B O3B Tb1B 113.36(16) . 2_665 ?
O1A Tb1A O2A 84.17(17) . . ?
O1A Tb1A O3A 141.46(16) . . ?
O2A Tb1A O3A 132.94(16) . . ?
O1A Tb1A O3A 143.25(15) . 2_766 ?
O2A Tb1A O3A 77.80(15) . 2_766 ?
O3A Tb1A O3A 68.23(17) . 2_766 ?
O1A Tb1A N4A 76.74(17) . . ?
O2A Tb1A N4A 83.98(18) . . ?
O3A Tb1A N4A 111.95(16) . . ?
O3A Tb1A N4A 69.78(16) 2_766 . ?
O1A Tb1A N1A 71.33(17) . . ?
O2A Tb1A N1A 110.59(16) . . ?
O3A Tb1A N1A 83.55(15) . . ?
O3A Tb1A N1A 145.17(16) 2_766 . ?
N4A Tb1A N1A 142.88(18) . . ?
O1A Tb1A N2A 112.28(17) . . ?
O2A Tb1A N2A 70.84(17) . . ?
O3A Tb1A N2A 78.45(16) . . ?
O3A Tb1A N2A 91.71(16) 2_766 . ?
N4A Tb1A N2A 151.63(18) . . ?
N1A Tb1A N2A 61.93(17) . . ?
O1A Tb1A N3A 76.25(18) . . ?
O2A Tb1A N3A 154.42(17) . . ?
O3A Tb1A N3A 70.37(16) . . ?
O3A Tb1A N3A 108.66(16) 2_766 . ?
N4A Tb1A N3A 75.70(19) . . ?
N1A Tb1A N3A 78.71(17) . . ?
N2A Tb1A N3A 131.96(18) . . ?
O1A Tb1A Tb1A 163.01(13) . 2_766 ?
O2A Tb1A Tb1A 106.01(12) . 2_766 ?
O3A Tb1A Tb1A 34.68(10) . 2_766 ?
O3A Tb1A Tb1A 33.55(10) 2_766 2_766 ?
N4A Tb1A Tb1A 90.61(12) . 2_766 ?
N1A Tb1A Tb1A 115.85(12) . 2_766 ?
N2A Tb1A Tb1A 84.21(11) . 2_766 ?
N3A Tb1A Tb1A 89.78(12) . 2_766 ?
O2B Tb1B O1B 81.26(16) . . ?
O2B Tb1B O3B 136.91(14) . . ?
O1B Tb1B O3B 140.32(15) . . ?
O2B Tb1B O3B 81.10(14) . 2_665 ?
O1B Tb1B O3B 146.77(15) . 2_665 ?
O3B Tb1B O3B 66.64(16) . 2_665 ?
O2B Tb1B N1B 109.19(17) . . ?
O1B Tb1B N1B 71.75(16) . . ?
O3B Tb1B N1B 82.75(15) . . ?
O3B Tb1B N1B 141.05(15) 2_665 . ?
O2B Tb1B N4B 81.84(17) . . ?
O1B Tb1B N4B 77.82(17) . . ?
O3B Tb1B N4B 112.18(16) . . ?
O3B Tb1B N4B 71.96(16) 2_665 . ?
N1B Tb1B N4B 145.20(17) . . ?
O2B Tb1B N2B 71.78(16) . . ?
O1B Tb1B N2B 113.08(17) . . ?
O3B Tb1B N2B 78.80(15) . . ?
O3B Tb1B N2B 87.56(15) 2_665 . ?
N1B Tb1B N2B 62.35(17) . . ?
N4B Tb1B N2B 148.87(18) . . ?
O2B Tb1B N3B 150.71(16) . . ?
O1B Tb1B N3B 75.47(17) . . ?
O3B Tb1B N3B 70.52(15) . . ?
O3B Tb1B N3B 109.45(16) 2_665 . ?
N1B Tb1B N3B 80.22(17) . . ?
N4B Tb1B N3B 76.11(17) . . ?
N2B Tb1B N3B 134.06(17) . . ?
O2B Tb1B Tb1B 110.00(10) . 2_665 ?
O1B Tb1B Tb1B 163.99(12) . 2_665 ?
O3B Tb1B Tb1B 33.49(9) . 2_665 ?
O3B Tb1B Tb1B 33.16(10) 2_665 2_665 ?
N1B Tb1B Tb1B 113.09(12) . 2_665 ?
N4B Tb1B Tb1B 92.22(12) . 2_665 ?
N2B Tb1B Tb1B 81.88(12) . 2_665 ?
N3B Tb1B Tb1B 90.08(12) . 2_665 ?
C34 C33 C34 82(3) 2_666 . ?
C34 C33 C33 60(2) 2_666 2_666 ?
C34 C33 C33 21.9(12) . 2_666 ?
C34 C33 Cl3 76.5(16) 2_666 . ?
C34 C33 Cl3 109.4(13) . . ?
C33 C33 Cl3 101.6(17) 2_666 . ?
C34 C33 H33A 158.3 2_666 . ?
C34 C33 H33A 111.8 . . ?
C33 C33 H33A 132.4 2_666 . ?
Cl3 C33 H33A 112.6 . . ?
C34 C33 H33B 49.8 2_666 . ?
C34 C33 H33B 105.5 . . ?
C33 C33 H33B 89.4 2_666 . ?
Cl3 C33 H33B 108.4 . . ?
H33A C33 H33B 108.8 . . ?
C34 C33 H34B 102(5) 2_666 2_666 ?
C34 C33 H34B 112(2) . 2_666 ?
C33 C33 H34B 114(2) 2_666 2_666 ?
Cl3 C33 H34B 137(3) . 2_666 ?
H33A C33 H34B 57.9 . 2_666 ?
H33B C33 H34B 52.4 . 2_666 ?
C33 C34 C33 98(3) 2_666 . ?
C33 C34 C34 74(3) 2_666 2_666 ?
C33 C34 C34 24.5(13) . 2_666 ?
C33 C34 Cl3 83.0(16) 2_666 2_666 ?
C33 C34 Cl3 113.1(12) . 2_666 ?
C34 C34 Cl3 109.3(16) 2_666 2_666 ?
C33 C34 H34A 144.5 2_666 . ?
C33 C34 H34A 105.8 . . ?
C34 C34 H34A 127.3 2_666 . ?
Cl3 C34 H34A 109.7 2_666 . ?
C33 C34 H34B 37.5 2_666 . ?
C33 C34 H34B 109.5 . . ?
C34 C34 H34B 89.6 2_666 . ?
Cl3 C34 H34B 110.0 2_666 . ?
H34A C34 H34B 108.6 . . ?
C33 C34 H33B 88(4) 2_666 2_666 ?
C33 C34 H33B 119(2) . 2_666 ?
C34 C34 H33B 117(2) 2_666 2_666 ?
Cl3 C34 H33B 128(2) 2_666 2_666 ?
H34A C34 H33B 57.4 . 2_666 ?
H34B C34 H33B 51.3 . 2_666 ?
C34 Cl3 C33 20.5(11) 2_666 . ?

_refine_diff_density_max         1.426
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.147

####################################################################### 
# 
# 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 1888916'
loop_
_audit_author_name
_audit_author_address
'Feng Gao'
;Jiangsu Normal University 
China
;
_audit_update_record             
;
2019-01-05 deposited with the CCDC.	2019-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H52 Cl5 Ho2 N8 O6'
_chemical_formula_weight         1548.25

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   13.061(3)
_cell_length_b                   13.232(3)
_cell_length_c                   17.793(4)
_cell_angle_alpha                87.543(8)
_cell_angle_beta                 89.024(8)
_cell_angle_gamma                77.857(9)
_cell_volume                     3003.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7636
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      25.28

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_F_000             1530
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    2.898
_shelx_estimated_absorpt_T_min   0.520
_shelx_estimated_absorpt_T_max   0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31008
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.985
_diffrn_reflns_theta_max         25.449
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10952
_reflns_number_gt                7720
_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.
 
 _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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0204P)²] 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         10952
_refine_ls_number_parameters     776
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1A C 0.9208(4) 0.6531(4) 0.2969(2) 0.0260(12) Uani 1 1 d . . . . .
C2A C 0.9621(4) 0.5485(4) 0.2912(2) 0.0276(12) Uani 1 1 d . . . . .
C3A C 1.0388(4) 0.5158(4) 0.2365(3) 0.0365(13) Uani 1 1 d . . . . .
H3A H 1.066829 0.445686 0.231932 0.044 Uiso 1 1 calc R U . . .
C4A C 1.0729(4) 0.5881(5) 0.1891(3) 0.0449(15) Uani 1 1 d . . . . .
H4A H 1.123368 0.565864 0.152537 0.054 Uiso 1 1 calc R U . . .
C5A C 1.0334(4) 0.6916(5) 0.1955(3) 0.0458(16) Uani 1 1 d . . . . .
H5A H 1.057409 0.739361 0.163683 0.055 Uiso 1 1 calc R U . . .
C6A C 0.9575(4) 0.7252(4) 0.2494(3) 0.0353(13) Uani 1 1 d . . . . .
H6A H 0.930896 0.795596 0.254038 0.042 Uiso 1 1 calc R U . . .
C7A C 0.7648(4) 0.7582(4) 0.3349(3) 0.0314(13) Uani 1 1 d . . . . .
H7A H 0.772059 0.793395 0.289424 0.038 Uiso 1 1 calc R U . . .
C8A C 0.5166(4) 0.9321(4) 0.3898(3) 0.0408(14) Uani 1 1 d . . . . .
C9A C 0.6077(4) 0.8916(4) 0.3537(3) 0.0392(14) Uani 1 1 d . . . . .
H9A H 0.628508 0.927309 0.311972 0.047 Uiso 1 1 calc R U . . .
C10A C 0.6709(4) 0.7972(4) 0.3781(3) 0.0312(12) Uani 1 1 d . . . . .
C11A C 0.6387(4) 0.7397(4) 0.4404(3) 0.0318(13) Uani 1 1 d . . . . .
C12A C 0.5424(4) 0.7859(4) 0.4748(3) 0.0488(16) Uani 1 1 d . . . . .
H12A H 0.518401 0.751137 0.515706 0.059 Uiso 1 1 calc R U . . .
C13A C 0.4839(4) 0.8782(5) 0.4510(3) 0.0509(16) Uani 1 1 d . . . . .
H13A H 0.421598 0.905597 0.475726 0.061 Uiso 1 1 calc R U . . .
C14A C 0.9156(4) 0.3897(4) 0.3218(3) 0.0309(12) Uani 1 1 d . . . . .
H14A H 0.947812 0.370368 0.276073 0.037 Uiso 1 1 calc R U . . .
C15A C 0.8318(4) 0.1428(4) 0.3610(3) 0.0432(15) Uani 1 1 d . . . . .
C16A C 0.8815(4) 0.2167(4) 0.3300(3) 0.0406(14) Uani 1 1 d . . . . .
H16A H 0.924723 0.201781 0.288049 0.049 Uiso 1 1 calc R U . . .
C17A C 0.8675(4) 0.3144(4) 0.3611(3) 0.0308(12) Uani 1 1 d . . . . .
C18A C 0.7996(4) 0.3374(4) 0.4245(3) 0.0315(13) Uani 1 1 d . . . . .
C19A C 0.7508(4) 0.2584(4) 0.4542(3) 0.0385(14) Uani 1 1 d . . . . .
H19A H 0.706446 0.271136 0.495720 0.046 Uiso 1 1 calc R U . . .
C20A C 0.7677(4) 0.1638(4) 0.4231(3) 0.0464(16) Uani 1 1 d . . . . .
H20A H 0.735485 0.112755 0.444172 0.056 Uiso 1 1 calc R U . . .
C21A C 1.0656(4) 0.6578(4) 0.4322(2) 0.0268(12) Uani 1 1 d . . . . .
C22A C 1.0182(4) 0.7617(4) 0.4472(3) 0.0296(12) Uani 1 1 d . . . . .
C23A C 1.0572(4) 0.8433(4) 0.4119(3) 0.0396(14) Uani 1 1 d . . . . .
H23A H 1.026596 0.910719 0.423782 0.048 Uiso 1 1 calc R U . . .
C24A C 1.1386(4) 0.8281(4) 0.3605(3) 0.0427(15) Uani 1 1 d . . . . .
C25A C 1.1842(4) 0.7268(4) 0.3468(3) 0.0386(14) Uani 1 1 d . . . . .
H25A H 1.239331 0.714319 0.312361 0.046 Uiso 1 1 calc R U . . .
C26A C 1.1524(4) 0.6420(4) 0.3815(3) 0.0288(12) Uani 1 1 d . . . . .
C27A C 0.9327(4) 0.7891(4) 0.5006(3) 0.0335(13) Uani 1 1 d . . . . .
H27A H 0.923421 0.855090 0.519049 0.040 Uiso 1 1 calc R U . . .
C28A C 0.7903(4) 0.7880(4) 0.5788(3) 0.0392(14) Uani 1 1 d . . . . .
H28A H 0.723499 0.808691 0.553533 0.047 Uiso 1 1 calc R U . . .
H28B H 0.811246 0.850380 0.593633 0.047 Uiso 1 1 calc R U . . .
C29A C 0.7766(4) 0.7229(4) 0.6484(3) 0.0450(15) Uani 1 1 d . . . . .
H29A H 0.738148 0.768055 0.685512 0.054 Uiso 1 1 calc R U . . .
H29B H 0.845382 0.693975 0.668919 0.054 Uiso 1 1 calc R U . . .
C30A C 0.7209(4) 0.6353(4) 0.6384(3) 0.0419(15) Uani 1 1 d . . . . .
H30A H 0.697525 0.612920 0.687121 0.050 Uiso 1 1 calc R U . . .
H30B H 0.659470 0.660185 0.607570 0.050 Uiso 1 1 calc R U . . .
C31A C 0.7906(4) 0.4600(4) 0.6379(3) 0.0322(13) Uani 1 1 d . . . . .
H31A H 0.750417 0.462652 0.681664 0.039 Uiso 1 1 calc R U . . .
C32A C 1.1768(5) 0.9185(5) 0.3221(4) 0.076(2) Uani 1 1 d . . . . .
H32A H 1.191256 0.904821 0.270036 0.115 Uiso 1 1 calc R U . . .
H32B H 1.239494 0.927240 0.346078 0.115 Uiso 1 1 calc R U . . .
H32C H 1.123724 0.980435 0.326077 0.115 Uiso 1 1 calc R U . . .
C1B C 0.4322(4) 0.3441(4) 0.1875(2) 0.0245(11) Uani 1 1 d . . . . .
C2B C 0.4660(4) 0.4362(4) 0.1999(2) 0.0251(11) Uani 1 1 d . . . . .
C3B C 0.5437(4) 0.4334(4) 0.2532(3) 0.0406(14) Uani 1 1 d . . . . .
H3B H 0.566777 0.493542 0.262263 0.049 Uiso 1 1 calc R U . . .
C4B C 0.5867(4) 0.3434(5) 0.2924(3) 0.0450(15) Uani 1 1 d . . . . .
H4B H 0.638030 0.343240 0.327970 0.054 Uiso 1 1 calc R U . . .
C5B C 0.5541(4) 0.2533(5) 0.2792(3) 0.0449(15) Uani 1 1 d . . . . .
H5B H 0.583980 0.192209 0.305515 0.054 Uiso 1 1 calc R U . . .
C6B C 0.4775(4) 0.2538(4) 0.2271(3) 0.0310(12) Uani 1 1 d . . . . .
H6B H 0.455805 0.192772 0.218383 0.037 Uiso 1 1 calc R U . . .
C7B C 0.2835(4) 0.2951(4) 0.1470(3) 0.0277(12) Uani 1 1 d . . . . .
H7B H 0.297419 0.248298 0.187904 0.033 Uiso 1 1 calc R U . . .
C8B C 0.0425(5) 0.2129(5) 0.0935(4) 0.0496(16) Uani 1 1 d . . . . .
C9B C 0.1342(4) 0.2156(4) 0.1264(3) 0.0439(15) Uani 1 1 d . . . . .
H9B H 0.161645 0.165270 0.162958 0.053 Uiso 1 1 calc R U . . .
C10B C 0.1892(4) 0.2945(4) 0.1058(3) 0.0314(13) Uani 1 1 d . . . . .
C11B C 0.1488(4) 0.3720(4) 0.0512(3) 0.0289(12) Uani 1 1 d . . . . .
C12B C 0.0517(4) 0.3663(4) 0.0190(3) 0.0436(15) Uani 1 1 d . . . . .
H12B H 0.021889 0.416761 -0.016757 0.052 Uiso 1 1 calc R U . . .
C13B C 0.0000(4) 0.2883(5) 0.0391(3) 0.0508(17) Uani 1 1 d . . . . .
H13B H -0.063004 0.285972 0.016355 0.061 Uiso 1 1 calc R U . . .
C14B C 0.4135(4) 0.6156(4) 0.1814(3) 0.0329(13) Uani 1 1 d . . . . .
H14B H 0.448643 0.618804 0.225933 0.039 Uiso 1 1 calc R U . . .
C15B C 0.3372(5) 0.8965(4) 0.1444(3) 0.0424(15) Uani 1 1 d . . . . .
C16B C 0.3855(4) 0.8027(4) 0.1725(3) 0.0428(15) Uani 1 1 d . . . . .
H16B H 0.435991 0.797907 0.209394 0.051 Uiso 1 1 calc R U . . .
C17B C 0.3605(4) 0.7119(4) 0.1466(3) 0.0291(12) Uani 1 1 d . . . . .
C18B C 0.2822(4) 0.7204(4) 0.0913(3) 0.0275(12) Uani 1 1 d . . . . .
C19B C 0.2276(4) 0.8195(4) 0.0688(3) 0.0383(14) Uani 1 1 d . . . . .
H19B H 0.171429 0.826431 0.036206 0.046 Uiso 1 1 calc R U . . .
C20B C 0.2554(4) 0.9073(4) 0.0939(3) 0.0432(15) Uani 1 1 d . . . . .
H20B H 0.219804 0.972631 0.077164 0.052 Uiso 1 1 calc R U . . .
C21B C 0.5739(4) 0.3069(4) 0.0478(2) 0.0239(12) Uani 1 1 d . . . . .
C22B C 0.5275(4) 0.2255(4) 0.0258(3) 0.0257(11) Uani 1 1 d . . . . .
C23B C 0.5697(4) 0.1244(4) 0.0519(3) 0.0339(13) Uani 1 1 d . . . . .
H23B H 0.539741 0.071508 0.035528 0.041 Uiso 1 1 calc R U . . .
C24B C 0.6527(4) 0.0985(4) 0.1002(3) 0.0389(14) Uani 1 1 d . . . . .
C25B C 0.6952(4) 0.1798(4) 0.1219(3) 0.0348(13) Uani 1 1 d . . . . .
H25B H 0.750174 0.165509 0.155919 0.042 Uiso 1 1 calc R U . . .
C26B C 0.6606(4) 0.2820(4) 0.0958(3) 0.0251(11) Uani 1 1 d . . . . .
C27B C 0.4420(4) 0.2393(4) -0.0267(3) 0.0309(13) Uani 1 1 d . . . . .
H27B H 0.434229 0.179707 -0.049870 0.037 Uiso 1 1 calc R U . . .
C28B C 0.2979(4) 0.3073(4) -0.1024(3) 0.0375(14) Uani 1 1 d . . . . .
H28C H 0.232052 0.305329 -0.076889 0.045 Uiso 1 1 calc R U . . .
H28D H 0.322299 0.241089 -0.125112 0.045 Uiso 1 1 calc R U . . .
C29B C 0.2791(4) 0.3908(4) -0.1633(3) 0.0412(15) Uani 1 1 d . . . . .
H29C H 0.241335 0.368017 -0.203597 0.049 Uiso 1 1 calc R U . . .
H29D H 0.346366 0.399153 -0.183547 0.049 Uiso 1 1 calc R U . . .
C30B C 0.2182(4) 0.4960(4) -0.1396(3) 0.0398(14) Uani 1 1 d . . . . .
H30C H 0.190663 0.537146 -0.183990 0.048 Uiso 1 1 calc R U . . .
H30D H 0.159384 0.486409 -0.108096 0.048 Uiso 1 1 calc R U . . .
C31B C 0.2836(4) 0.6437(4) -0.1231(3) 0.0276(12) Uani 1 1 d . . . . .
H31B H 0.241639 0.665894 -0.164857 0.033 Uiso 1 1 calc R U . . .
C32B C 0.6951(5) -0.0108(4) 0.1284(3) 0.0647(19) Uani 1 1 d . . . . .
H32D H 0.639974 -0.038118 0.152696 0.097 Uiso 1 1 calc R U . . .
H32E H 0.750055 -0.011563 0.163763 0.097 Uiso 1 1 calc R U . . .
H32F H 0.722431 -0.052493 0.086873 0.097 Uiso 1 1 calc R U . . .
Cl1A Cl 0.43987(14) 1.05070(12) 0.36037(9) 0.0678(5) Uani 1 1 d . . . . .
Cl2A Cl 0.84739(15) 0.02303(12) 0.31941(10) 0.0726(5) Uani 1 1 d . . . . .
Cl1B Cl -0.02164(14) 0.11221(14) 0.11754(12) 0.0855(6) Uani 1 1 d . . . . .
Cl2B Cl 0.37686(15) 1.00813(13) 0.17140(11) 0.0838(6) Uani 1 1 d . . . . .
Ho1A Ho 0.85623(2) 0.56058(2) 0.46903(2) 0.02405(7) Uani 1 1 d . . . . .
Ho1B Ho 0.35493(2) 0.48570(2) 0.02888(2) 0.02161(7) Uani 1 1 d . . . . .
N1A N 0.8391(3) 0.6811(3) 0.3519(2) 0.0244(9) Uani 1 1 d . . . . .
N2A N 0.9192(3) 0.4810(3) 0.3426(2) 0.0266(10) Uani 1 1 d . . . . .
N3A N 0.8681(3) 0.7348(3) 0.5258(2) 0.0326(10) Uani 1 1 d . . . . .
N4A N 0.7882(3) 0.5466(3) 0.6029(2) 0.0335(11) Uani 1 1 d . . . . .
N1B N 0.3505(3) 0.3527(3) 0.1340(2) 0.0241(9) Uani 1 1 d . . . . .
N2B N 0.4167(3) 0.5247(3) 0.1560(2) 0.0245(9) Uani 1 1 d . . . . .
N3B N 0.3754(3) 0.3217(3) -0.0461(2) 0.0271(10) Uani 1 1 d . . . . .
N4B N 0.2839(3) 0.5521(3) -0.0980(2) 0.0285(10) Uani 1 1 d . . . . .
O1A O 0.6928(3) 0.6511(3) 0.46454(18) 0.0358(9) Uani 1 1 d . . . . .
O2A O 0.7791(3) 0.4290(3) 0.45245(17) 0.0327(9) Uani 1 1 d . . . . .
O3A O 1.0299(2) 0.5788(2) 0.46456(16) 0.0248(8) Uani 1 1 d . . . . .
O1B O 0.1949(2) 0.4478(2) 0.03151(17) 0.0313(8) Uani 1 1 d . . . . .
O2B O 0.2600(2) 0.6386(2) 0.06176(17) 0.0294(8) Uani 1 1 d . . . . .
O3B O 0.5354(2) 0.4042(2) 0.02448(16) 0.0236(8) Uani 1 1 d . . . . .
C33 C 0.4803(12) 0.5104(10) 0.5379(4) 0.073(4) Uiso 0.583(18) 1 d D U P A 1
H33A H 0.405502 0.512976 0.540008 0.088 Uiso 0.583(18) 1 calc R U P A 1
H33B H 0.492528 0.576479 0.552743 0.088 Uiso 0.583(18) 1 calc R U P A 1
Cl3 Cl 0.5494(8) 0.4057(7) 0.6017(5) 0.235(7) Uiso 0.583(18) 1 d D U P A 1
C33' C 0.535(2) 0.5149(15) 0.5291(11) 0.109(7) Uiso 0.417(18) 1 d D U P A 2
H33C H 0.502844 0.579975 0.550892 0.130 Uiso 0.417(18) 1 calc R U P A 2
H33D H 0.602259 0.520933 0.507109 0.130 Uiso 0.417(18) 1 calc R U P A 2
Cl3' Cl 0.5510(3) 0.4081(3) 0.5999(2) 0.034(2) Uiso 0.417(18) 1 d D U 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
C1A C2A 1.383(7) . ?
C1A C6A 1.401(6) . ?
C1A N1A 1.436(5) . ?
C2A C3A 1.399(6) . ?
C2A N2A 1.439(6) . ?
C3A C4A 1.386(7) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.367(7) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.385(6) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C7A N1A 1.281(6) . ?
C7A C10A 1.448(6) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.360(7) . ?
C8A C13A 1.387(7) . ?
C8A Cl1A 1.740(6) . ?
C9A C10A 1.401(7) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.426(7) . ?
C11A O1A 1.294(6) . ?
C11A C12A 1.418(7) . ?
C12A C13A 1.352(7) . ?
C12A H12A 0.9300 . ?
C13A H13A 0.9300 . ?
C14A N2A 1.289(5) . ?
C14A C17A 1.436(6) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.375(7) . ?
C15A C20A 1.377(7) . ?
C15A Cl2A 1.749(5) . ?
C16A C17A 1.404(6) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.426(6) . ?
C18A O2A 1.303(5) . ?
C18A C19A 1.414(6) . ?
C19A C20A 1.364(7) . ?
C19A H19A 0.9300 . ?
C20A H20A 0.9300 . ?
C21A O3A 1.336(5) . ?
C21A C22A 1.419(7) . ?
C21A C26A 1.422(6) . ?
C22A C23A 1.407(6) . ?
C22A C27A 1.451(6) . ?
C23A C24A 1.378(7) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.377(7) . ?
C24A C32A 1.522(7) . ?
C25A C26A 1.394(6) . ?
C25A H25A 0.9300 . ?
C26A C31A 1.450(7) 2_766 ?
C27A N3A 1.282(6) . ?
C27A H27A 0.9300 . ?
C28A N3A 1.463(6) . ?
C28A C29A 1.509(7) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C29A C30A 1.511(7) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A N4A 1.470(6) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C31A N4A 1.275(6) . ?
C31A H31A 0.9300 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C1B C6B 1.386(7) . ?
C1B C2B 1.407(6) . ?
C1B N1B 1.425(6) . ?
C2B C3B 1.394(6) . ?
C2B N2B 1.420(6) . ?
C3B C4B 1.371(7) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.378(7) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.374(7) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C7B N1B 1.288(5) . ?
C7B C10B 1.446(6) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.350(7) . ?
C8B C13B 1.394(8) . ?
C8B Cl1B 1.752(5) . ?
C9B C10B 1.419(6) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.406(7) . ?
C11B O1B 1.307(5) . ?
C11B C12B 1.418(6) . ?
C12B C13B 1.379(7) . ?
C12B H12B 0.9300 . ?
C13B H13B 0.9300 . ?
C14B N2B 1.296(5) . ?
C14B C17B 1.435(7) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.347(8) . ?
C15B C20B 1.389(7) . ?
C15B Cl2B 1.753(5) . ?
C16B C17B 1.407(6) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.416(7) . ?
C18B O2B 1.310(5) . ?
C18B C19B 1.400(7) . ?
C19B C20B 1.380(6) . ?
C19B H19B 0.9300 . ?
C20B H20B 0.9300 . ?
C21B O3B 1.331(5) . ?
C21B C26B 1.404(6) . ?
C21B C22B 1.413(6) . ?
C22B C23B 1.398(7) . ?
C22B C27B 1.445(7) . ?
C23B C24B 1.371(7) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.381(6) . ?
C24B C32B 1.504(7) . ?
C25B C26B 1.395(7) . ?
C25B H25B 0.9300 . ?
C26B C31B 1.446(6) 2_665 ?
C27B N3B 1.282(6) . ?
C27B H27B 0.9300 . ?
C28B N3B 1.482(6) . ?
C28B C29B 1.499(7) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C29B C30B 1.523(7) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C30B N4B 1.474(5) . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C31B N4B 1.272(6) . ?
C31B H31B 0.9300 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
Ho1A O1A 2.218(3) . ?
Ho1A O2A 2.220(3) . ?
Ho1A O3A 2.331(3) . ?
Ho1A O3A 2.393(3) 2_766 ?
Ho1A N4A 2.540(4) . ?
Ho1A N1A 2.554(4) . ?
Ho1A N2A 2.573(4) . ?
Ho1A N3A 2.591(4) . ?
Ho1A Ho1A 3.9175(10) 2_766 ?
Ho1B O2B 2.234(3) . ?
Ho1B O1B 2.249(3) . ?
Ho1B O3B 2.379(3) . ?
Ho1B O3B 2.406(3) 2_665 ?
Ho1B N4B 2.508(4) . ?
Ho1B N1B 2.521(4) . ?
Ho1B N2B 2.523(4) . ?
Ho1B N3B 2.560(4) . ?
C33 C33 1.451(15) 2_666 ?
C33 Cl3 1.843(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33' C33' 1.515(18) 2_666 ?
C33' Cl3' 1.833(14) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?

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
C2A C1A C6A 120.1(4) . . ?
C2A C1A N1A 116.4(4) . . ?
C6A C1A N1A 123.5(5) . . ?
C1A C2A C3A 119.2(4) . . ?
C1A C2A N2A 115.7(4) . . ?
C3A C2A N2A 125.1(5) . . ?
C4A C3A C2A 120.0(5) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C5A C4A C3A 120.9(5) . . ?
C5A C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
C4A C5A C6A 119.9(5) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C5A C6A C1A 120.0(5) . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
N1A C7A C10A 127.8(5) . . ?
N1A C7A H7A 116.1 . . ?
C10A C7A H7A 116.1 . . ?
C9A C8A C13A 119.7(5) . . ?
C9A C8A Cl1A 121.1(4) . . ?
C13A C8A Cl1A 119.2(4) . . ?
C8A C9A C10A 121.4(5) . . ?
C8A C9A H9A 119.3 . . ?
C10A C9A H9A 119.3 . . ?
C9A C10A C11A 120.1(5) . . ?
C9A C10A C7A 117.6(5) . . ?
C11A C10A C7A 122.1(5) . . ?
O1A C11A C12A 121.7(5) . . ?
O1A C11A C10A 122.9(5) . . ?
C12A C11A C10A 115.5(5) . . ?
C13A C12A C11A 123.2(5) . . ?
C13A C12A H12A 118.4 . . ?
C11A C12A H12A 118.4 . . ?
C12A C13A C8A 120.1(5) . . ?
C12A C13A H13A 119.9 . . ?
C8A C13A H13A 119.9 . . ?
N2A C14A C17A 127.4(4) . . ?
N2A C14A H14A 116.3 . . ?
C17A C14A H14A 116.3 . . ?
C16A C15A C20A 120.4(5) . . ?
C16A C15A Cl2A 119.5(5) . . ?
C20A C15A Cl2A 120.1(4) . . ?
C15A C16A C17A 120.5(5) . . ?
C15A C16A H16A 119.8 . . ?
C17A C16A H16A 119.8 . . ?
C16A C17A C18A 119.4(5) . . ?
C16A C17A C14A 116.9(5) . . ?
C18A C17A C14A 123.4(4) . . ?
O2A C18A C19A 120.7(5) . . ?
O2A C18A C17A 121.6(4) . . ?
C19A C18A C17A 117.6(5) . . ?
C20A C19A C18A 121.2(5) . . ?
C20A C19A H19A 119.4 . . ?
C18A C19A H19A 119.4 . . ?
C19A C20A C15A 120.9(5) . . ?
C19A C20A H20A 119.6 . . ?
C15A C20A H20A 119.6 . . ?
O3A C21A C22A 121.1(4) . . ?
O3A C21A C26A 121.9(4) . . ?
C22A C21A C26A 117.0(4) . . ?
C23A C22A C21A 119.8(5) . . ?
C23A C22A C27A 117.3(5) . . ?
C21A C22A C27A 122.9(4) . . ?
C24A C23A C22A 123.2(5) . . ?
C24A C23A H23A 118.4 . . ?
C22A C23A H23A 118.4 . . ?
C25A C24A C23A 116.3(5) . . ?
C25A C24A C32A 122.1(5) . . ?
C23A C24A C32A 121.6(5) . . ?
C24A C25A C26A 123.8(5) . . ?
C24A C25A H25A 118.1 . . ?
C26A C25A H25A 118.1 . . ?
C25A C26A C21A 119.8(5) . . ?
C25A C26A C31A 117.3(4) . 2_766 ?
C21A C26A C31A 122.9(5) . 2_766 ?
N3A C27A C22A 129.0(5) . . ?
N3A C27A H27A 115.5 . . ?
C22A C27A H27A 115.5 . . ?
N3A C28A C29A 113.5(4) . . ?
N3A C28A H28A 108.9 . . ?
C29A C28A H28A 108.9 . . ?
N3A C28A H28B 108.9 . . ?
C29A C28A H28B 108.9 . . ?
H28A C28A H28B 107.7 . . ?
C28A C29A C30A 116.4(4) . . ?
C28A C29A H29A 108.2 . . ?
C30A C29A H29A 108.2 . . ?
C28A C29A H29B 108.2 . . ?
C30A C29A H29B 108.2 . . ?
H29A C29A H29B 107.3 . . ?
N4A C30A C29A 112.4(4) . . ?
N4A C30A H30A 109.1 . . ?
C29A C30A H30A 109.1 . . ?
N4A C30A H30B 109.1 . . ?
C29A C30A H30B 109.1 . . ?
H30A C30A H30B 107.9 . . ?
N4A C31A C26A 128.6(5) . 2_766 ?
N4A C31A H31A 115.7 . . ?
C26A C31A H31A 115.7 2_766 . ?
C24A C32A H32A 109.5 . . ?
C24A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C24A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C6B C1B C2B 119.7(4) . . ?
C6B C1B N1B 124.7(4) . . ?
C2B C1B N1B 115.6(4) . . ?
C3B C2B C1B 118.2(5) . . ?
C3B C2B N2B 125.8(4) . . ?
C1B C2B N2B 115.9(4) . . ?
C4B C3B C2B 121.2(5) . . ?
C4B C3B H3B 119.4 . . ?
C2B C3B H3B 119.4 . . ?
C3B C4B C5B 120.3(5) . . ?
C3B C4B H4B 119.9 . . ?
C5B C4B H4B 119.9 . . ?
C6B C5B C4B 119.8(5) . . ?
C6B C5B H5B 120.1 . . ?
C4B C5B H5B 120.1 . . ?
C5B C6B C1B 120.8(5) . . ?
C5B C6B H6B 119.6 . . ?
C1B C6B H6B 119.6 . . ?
N1B C7B C10B 127.9(5) . . ?
N1B C7B H7B 116.1 . . ?
C10B C7B H7B 116.1 . . ?
C9B C8B C13B 120.3(5) . . ?
C9B C8B Cl1B 119.8(5) . . ?
C13B C8B Cl1B 119.8(4) . . ?
C8B C9B C10B 120.6(6) . . ?
C8B C9B H9B 119.7 . . ?
C10B C9B H9B 119.7 . . ?
C11B C10B C9B 120.7(5) . . ?
C11B C10B C7B 122.2(4) . . ?
C9B C10B C7B 116.9(5) . . ?
O1B C11B C10B 123.1(4) . . ?
O1B C11B C12B 120.4(5) . . ?
C10B C11B C12B 116.4(4) . . ?
C13B C12B C11B 122.1(5) . . ?
C13B C12B H12B 119.0 . . ?
C11B C12B H12B 119.0 . . ?
C12B C13B C8B 119.8(5) . . ?
C12B C13B H13B 120.1 . . ?
C8B C13B H13B 120.1 . . ?
N2B C14B C17B 125.7(5) . . ?
N2B C14B H14B 117.2 . . ?
C17B C14B H14B 117.2 . . ?
C16B C15B C20B 121.2(5) . . ?
C16B C15B Cl2B 120.3(5) . . ?
C20B C15B Cl2B 118.5(5) . . ?
C15B C16B C17B 120.9(5) . . ?
C15B C16B H16B 119.6 . . ?
C17B C16B H16B 119.6 . . ?
C16B C17B C18B 118.9(5) . . ?
C16B C17B C14B 117.0(5) . . ?
C18B C17B C14B 124.0(4) . . ?
O2B C18B C19B 120.2(5) . . ?
O2B C18B C17B 121.7(5) . . ?
C19B C18B C17B 118.1(4) . . ?
C20B C19B C18B 121.5(5) . . ?
C20B C19B H19B 119.3 . . ?
C18B C19B H19B 119.3 . . ?
C19B C20B C15B 119.0(5) . . ?
C19B C20B H20B 120.5 . . ?
C15B C20B H20B 120.5 . . ?
O3B C21B C26B 121.2(4) . . ?
O3B C21B C22B 120.9(4) . . ?
C26B C21B C22B 117.9(4) . . ?
C23B C22B C21B 119.2(5) . . ?
C23B C22B C27B 117.0(4) . . ?
C21B C22B C27B 123.6(4) . . ?
C24B C23B C22B 123.9(5) . . ?
C24B C23B H23B 118.0 . . ?
C22B C23B H23B 118.0 . . ?
C23B C24B C25B 115.7(5) . . ?
C23B C24B C32B 122.7(5) . . ?
C25B C24B C32B 121.6(5) . . ?
C24B C25B C26B 123.8(5) . . ?
C24B C25B H25B 118.1 . . ?
C26B C25B H25B 118.1 . . ?
C25B C26B C21B 119.4(4) . . ?
C25B C26B C31B 116.1(4) . 2_665 ?
C21B C26B C31B 124.5(4) . 2_665 ?
N3B C27B C22B 129.4(4) . . ?
N3B C27B H27B 115.3 . . ?
C22B C27B H27B 115.3 . . ?
N3B C28B C29B 113.4(4) . . ?
N3B C28B H28C 108.9 . . ?
C29B C28B H28C 108.9 . . ?
N3B C28B H28D 108.9 . . ?
C29B C28B H28D 108.9 . . ?
H28C C28B H28D 107.7 . . ?
C28B C29B C30B 115.6(4) . . ?
C28B C29B H29C 108.4 . . ?
C30B C29B H29C 108.4 . . ?
C28B C29B H29D 108.4 . . ?
C30B C29B H29D 108.4 . . ?
H29C C29B H29D 107.4 . . ?
N4B C30B C29B 112.1(4) . . ?
N4B C30B H30C 109.2 . . ?
C29B C30B H30C 109.2 . . ?
N4B C30B H30D 109.2 . . ?
C29B C30B H30D 109.2 . . ?
H30C C30B H30D 107.9 . . ?
N4B C31B C26B 128.9(5) . 2_665 ?
N4B C31B H31B 115.5 . . ?
C26B C31B H31B 115.5 2_665 . ?
C24B C32B H32D 109.5 . . ?
C24B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C24B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
O1A Ho1A O2A 82.78(13) . . ?
O1A Ho1A O3A 142.27(11) . . ?
O2A Ho1A O3A 133.64(11) . . ?
O1A Ho1A O3A 143.24(11) . 2_766 ?
O2A Ho1A O3A 77.84(11) . 2_766 ?
O3A Ho1A O3A 67.98(12) . 2_766 ?
O1A Ho1A N4A 75.81(13) . . ?
O2A Ho1A N4A 83.21(12) . . ?
O3A Ho1A N4A 112.48(12) . . ?
O3A Ho1A N4A 71.13(12) 2_766 . ?
O1A Ho1A N1A 72.06(12) . . ?
O2A Ho1A N1A 110.91(11) . . ?
O3A Ho1A N1A 83.37(11) . . ?
O3A Ho1A N1A 144.30(11) 2_766 . ?
N4A Ho1A N1A 142.53(13) . . ?
O1A Ho1A N2A 112.55(12) . . ?
O2A Ho1A N2A 71.54(11) . . ?
O3A Ho1A N2A 78.25(11) . . ?
O3A Ho1A N2A 90.53(11) 2_766 . ?
N4A Ho1A N2A 151.59(13) . . ?
N1A Ho1A N2A 62.15(12) . . ?
O1A Ho1A N3A 76.29(13) . . ?
O2A Ho1A N3A 153.26(12) . . ?
O3A Ho1A N3A 70.91(12) . . ?
O3A Ho1A N3A 109.81(12) 2_766 . ?
N4A Ho1A N3A 75.72(13) . . ?
N1A Ho1A N3A 78.36(12) . . ?
N2A Ho1A N3A 132.09(12) . . ?
O1A Ho1A Ho1A 163.75(9) . 2_766 ?
O2A Ho1A Ho1A 106.38(9) . 2_766 ?
O3A Ho1A Ho1A 34.49(8) . 2_766 ?
O3A Ho1A Ho1A 33.48(7) 2_766 2_766 ?
N4A Ho1A Ho1A 91.72(10) . 2_766 ?
N1A Ho1A Ho1A 115.31(9) . 2_766 ?
N2A Ho1A Ho1A 83.37(9) . 2_766 ?
N3A Ho1A Ho1A 90.71(9) . 2_766 ?
O2B Ho1B O1B 80.69(11) . . ?
O2B Ho1B O3B 136.80(10) . . ?
O1B Ho1B O3B 141.03(11) . . ?
O2B Ho1B O3B 81.05(10) . 2_665 ?
O1B Ho1B O3B 146.31(12) . 2_665 ?
O3B Ho1B O3B 66.58(13) . 2_665 ?
O2B Ho1B N4B 81.30(12) . . ?
O1B Ho1B N4B 77.38(12) . . ?
O3B Ho1B N4B 112.67(11) . . ?
O3B Ho1B N4B 72.04(11) 2_665 . ?
O2B Ho1B N1B 109.51(12) . . ?
O1B Ho1B N1B 71.90(12) . . ?
O3B Ho1B N1B 82.82(11) . . ?
O3B Ho1B N1B 141.34(11) 2_665 . ?
N4B Ho1B N1B 144.87(12) . . ?
O2B Ho1B N2B 71.98(12) . . ?
O1B Ho1B N2B 113.66(11) . . ?
O3B Ho1B N2B 78.24(11) . . ?
O3B Ho1B N2B 86.94(11) 2_665 . ?
N4B Ho1B N2B 148.30(12) . . ?
N1B Ho1B N2B 63.22(12) . . ?
O2B Ho1B N3B 150.17(12) . . ?
O1B Ho1B N3B 75.24(12) . . ?
O3B Ho1B N3B 71.28(11) . . ?
O3B Ho1B N3B 110.11(11) 2_665 . ?
N4B Ho1B N3B 76.50(13) . . ?
N1B Ho1B N3B 79.53(12) . . ?
N2B Ho1B N3B 134.24(13) . . ?
C7A N1A C1A 117.2(4) . . ?
C7A N1A Ho1A 128.2(3) . . ?
C1A N1A Ho1A 114.4(3) . . ?
C14A N2A C2A 118.5(4) . . ?
C14A N2A Ho1A 127.1(3) . . ?
C2A N2A Ho1A 114.4(3) . . ?
C27A N3A C28A 114.1(4) . . ?
C27A N3A Ho1A 122.1(3) . . ?
C28A N3A Ho1A 122.9(3) . . ?
C31A N4A C30A 114.2(4) . . ?
C31A N4A Ho1A 122.7(3) . . ?
C30A N4A Ho1A 121.5(3) . . ?
C7B N1B C1B 116.5(4) . . ?
C7B N1B Ho1B 129.2(3) . . ?
C1B N1B Ho1B 114.2(3) . . ?
C14B N2B C2B 118.8(4) . . ?
C14B N2B Ho1B 126.4(3) . . ?
C2B N2B Ho1B 114.6(3) . . ?
C27B N3B C28B 114.8(4) . . ?
C27B N3B Ho1B 121.1(3) . . ?
C28B N3B Ho1B 122.7(3) . . ?
C31B N4B C30B 115.3(4) . . ?
C31B N4B Ho1B 122.5(3) . . ?
C30B N4B Ho1B 120.7(3) . . ?
C11A O1A Ho1A 141.1(3) . . ?
C18A O2A Ho1A 139.7(3) . . ?
C21A O3A Ho1A 126.3(3) . . ?
C21A O3A Ho1A 121.6(3) . 2_766 ?
Ho1A O3A Ho1A 112.03(12) . 2_766 ?
C11B O1B Ho1B 140.3(3) . . ?
C18B O2B Ho1B 134.3(3) . . ?
C21B O3B Ho1B 124.4(3) . . ?
C21B O3B Ho1B 122.2(3) . 2_665 ?
Ho1B O3B Ho1B 113.42(13) . 2_665 ?
C33 C33 Cl3 108.1(11) 2_666 . ?
C33 C33 H33A 110.1 2_666 . ?
Cl3 C33 H33A 110.1 . . ?
C33 C33 H33B 110.1 2_666 . ?
Cl3 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
C33' C33' Cl3' 103.8(13) 2_666 . ?
C33' C33' H33C 111.0 2_666 . ?
Cl3' C33' H33C 111.0 . . ?
C33' C33' H33D 111.0 2_666 . ?
Cl3' C33' H33D 111.0 . . ?
H33C C33' H33D 109.0 . . ?

_refine_diff_density_max         0.811
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.115

