# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_353
_database_code_depnum_ccdc_archive 'CCDC 1898271'
loop_
_audit_author_name
_audit_author_address
'Jing xiang'
;yangtze university
China
;
_audit_update_record             
;
2019-02-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H63 Cl3 Eu N8 O21'
_chemical_formula_weight         1310.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 '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                   11.2219(4)
_cell_length_b                   13.5403(4)
_cell_length_c                   18.5761(6)
_cell_angle_alpha                81.020(2)
_cell_angle_beta                 82.265(3)
_cell_angle_gamma                82.701(3)
_cell_volume                     2746.37(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    11042
_cell_measurement_theta_min      3.8220
_cell_measurement_theta_max      73.1720

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             1342
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    10.237
_shelx_estimated_absorpt_T_min   0.495
_shelx_estimated_absorpt_T_max   0.534
_exptl_absorpt_correction_T_min  0.53373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.2684
_diffrn_reflns_number            18528
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.828
_diffrn_reflns_theta_max         67.250
_diffrn_reflns_theta_full        67.250
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9866
_reflns_number_gt                9386
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1056P)²+10.1283P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9866
_refine_ls_number_parameters     708
_refine_ls_number_restraints     2180
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1712
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      33.297
_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
Eu1 Eu 0.73822(3) 0.60755(2) 0.74640(2) 0.01572(12) Uani 1 1 d . U . . .
N1 N 0.5596(5) 0.3507(4) 0.6832(3) 0.0256(10) Uani 1 1 d . U . . .
H1 H 0.5451 0.2917 0.7048 0.031 Uiso 1 1 calc R U . . .
N2 N 0.6416(4) 0.4566(4) 0.8309(3) 0.0195(8) Uani 1 1 d . U . . .
N3 N 0.6844(4) 0.6143(4) 0.8895(3) 0.0208(8) Uani 1 1 d . U . . .
N4 N 0.7210(5) 0.8737(4) 0.8757(3) 0.0277(10) Uani 1 1 d . U . . .
H4 H 0.7055 0.8823 0.9211 0.033 Uiso 1 1 calc R U . . .
N5 N 0.6498(6) 0.8427(4) 0.5494(3) 0.0366(11) Uani 1 1 d . U . . .
H5 H 0.6568 0.8451 0.5026 0.044 Uiso 1 1 calc R U . . .
N6 N 0.7914(4) 0.5981(4) 0.6016(3) 0.0214(8) Uani 1 1 d . U . . .
N7 N 0.8880(4) 0.4547(4) 0.6985(3) 0.0197(8) Uani 1 1 d . U . . .
N8 N 0.9931(5) 0.3665(4) 0.8717(3) 0.0237(9) Uani 1 1 d . U . . .
H8A H 1.0313 0.3098 0.8625 0.028 Uiso 1 1 calc R U . . .
O1 O 0.6278(4) 0.4975(3) 0.6921(2) 0.0214(7) Uani 1 1 d . U . . .
O2 O 0.7464(4) 0.7650(3) 0.7937(2) 0.0247(8) Uani 1 1 d . U . . .
O3 O 0.6820(4) 0.7522(3) 0.6583(2) 0.0289(8) Uani 1 1 d . U . . .
O4 O 0.8813(3) 0.5086(3) 0.8271(2) 0.0205(7) Uani 1 1 d . U . . .
O5 O 0.5204(4) 0.6590(3) 0.7706(2) 0.0265(9) Uani 1 1 d . U . . .
H5B H 0.5031 0.7166 0.7464 0.032 Uiso 1 1 d R U . . .
H5C H 0.5017 0.6633 0.8159 0.032 Uiso 1 1 d R U . . .
O6 O 0.9352(4) 0.6656(3) 0.7075(2) 0.0273(8) Uani 1 1 d D U . . .
O7 O 0.7245(8) 1.0517(5) 0.3435(5) 0.081(2) Uani 1 1 d . U . . .
O8 O 0.8312(6) 0.9160(5) 0.4117(4) 0.0622(16) Uani 1 1 d . U . . .
O9 O 0.6552(7) 0.8969(4) 0.3822(3) 0.0538(14) Uani 1 1 d . U . . .
O10 O 0.8020(7) 0.9083(5) 0.2894(4) 0.0667(18) Uani 1 1 d . U . . .
O11 O 0.3078(6) 0.0500(4) 0.9783(3) 0.0541(14) Uani 1 1 d . U . . .
O12 O 0.4870(7) 0.0653(5) 0.9003(5) 0.0725(18) Uani 1 1 d . U . . .
O13 O 0.4172(6) -0.0929(4) 0.9363(3) 0.0546(15) Uani 1 1 d . U . . .
O14 O 0.3180(7) 0.0286(5) 0.8560(3) 0.0629(16) Uani 1 1 d . U . . .
O20 O 0.4720(6) 0.1579(4) 0.7335(3) 0.0474(11) Uani 1 1 d . U . . .
H20E H 0.4360 0.1424 0.7001 0.057 Uiso 1 1 d R U . . .
H20D H 0.4234 0.1609 0.7725 0.057 Uiso 1 1 d R U . . .
Cl1 Cl 0.7500(2) 0.94411(15) 0.35646(12) 0.0528(5) Uani 1 1 d . U . . .
Cl2 Cl 0.38310(16) 0.01177(11) 0.91880(8) 0.0331(3) Uani 1 1 d . U . . .
Cl3 Cl 0.25063(12) 0.49875(10) 0.73882(7) 0.0231(3) Uani 1 1 d . U . . .
C1 C 0.9450(11) 1.0933(7) 0.9222(6) 0.066(3) Uani 1 1 d . U . . .
H1A H 0.9432 1.1568 0.8910 0.100 Uiso 1 1 calc R U . . .
H1B H 1.0244 1.0747 0.9371 0.100 Uiso 1 1 calc R U . . .
H1C H 0.8871 1.0986 0.9648 0.100 Uiso 1 1 calc R U . . .
C2 C 0.9135(8) 1.0127(6) 0.8803(5) 0.0454(16) Uani 1 1 d . U . . .
H2A H 0.9749 1.0044 0.8389 0.054 Uiso 1 1 calc R U . . .
H2B H 0.9130 0.9489 0.9123 0.054 Uiso 1 1 calc R U . . .
C3 C 0.7903(8) 1.0419(6) 0.8527(5) 0.0438(15) Uani 1 1 d . U . . .
H3A H 0.7318 1.0601 0.8932 0.053 Uiso 1 1 calc R U . . .
H3B H 0.7950 1.1009 0.8158 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7455(7) 0.9604(5) 0.8203(4) 0.0362(13) Uani 1 1 d . U . . .
H4A H 0.6720 0.9870 0.7986 0.043 Uiso 1 1 calc R U . . .
H4B H 0.8057 0.9389 0.7817 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7220(5) 0.7832(4) 0.8583(3) 0.0221(10) Uani 1 1 d . U . . .
C6 C 0.6988(5) 0.6963(4) 0.9174(3) 0.0211(10) Uani 1 1 d . U . . .
C7 C 0.6946(5) 0.6978(5) 0.9937(3) 0.0232(10) Uani 1 1 d . U . . .
H7 H 0.7021 0.7568 1.0117 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6793(5) 0.6106(5) 1.0405(3) 0.0229(10) Uani 1 1 d . U . . .
H8 H 0.6798 0.6094 1.0906 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6628(5) 0.5222(5) 1.0130(3) 0.0226(10) Uani 1 1 d . U . . .
C10 C 0.6653(5) 0.5301(4) 0.9358(3) 0.0207(9) Uani 1 1 d . U . . .
C11 C 0.6453(5) 0.4433(4) 0.9049(3) 0.0205(9) Uani 1 1 d . U . . .
C12 C 0.6247(5) 0.3519(4) 0.9496(3) 0.0228(10) Uani 1 1 d . U . . .
C13 C 0.6263(5) 0.3466(5) 1.0286(3) 0.0251(11) Uani 1 1 d . U . . .
H13 H 0.6148 0.2864 1.0591 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6444(5) 0.4279(5) 1.0579(3) 0.0240(10) Uani 1 1 d . U . . .
H14 H 0.6450 0.4227 1.1084 0.029 Uiso 1 1 calc R U . . .
C15 C 0.5991(5) 0.2725(5) 0.9158(3) 0.0253(11) Uani 1 1 d . U . . .
H15 H 0.5879 0.2103 0.9434 0.030 Uiso 1 1 calc R U . . .
C16 C 0.5908(5) 0.2873(5) 0.8416(3) 0.0246(10) Uani 1 1 d . U . . .
H16 H 0.5722 0.2357 0.8187 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6108(5) 0.3813(4) 0.8011(3) 0.0211(9) Uani 1 1 d . U . . .
C18 C 0.6000(5) 0.4133(4) 0.7205(3) 0.0211(9) Uani 1 1 d . U . . .
C19 C 0.5394(6) 0.3799(5) 0.6067(4) 0.0294(12) Uani 1 1 d . U . . .
H19A H 0.5739 0.4424 0.5880 0.035 Uiso 1 1 calc R U . . .
H19B H 0.4530 0.3919 0.6035 0.035 Uiso 1 1 calc R U . . .
C20 C 0.5949(6) 0.3005(5) 0.5592(4) 0.0307(12) Uani 1 1 d . U . . .
H20A H 0.5528 0.2409 0.5736 0.037 Uiso 1 1 calc R U . . .
H20B H 0.6789 0.2820 0.5674 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5880(7) 0.3372(6) 0.4777(4) 0.0349(14) Uani 1 1 d . U . . .
H21A H 0.6302 0.3968 0.4635 0.042 Uiso 1 1 calc R U . . .
H21B H 0.5039 0.3562 0.4699 0.042 Uiso 1 1 calc R U . . .
C22 C 0.6428(9) 0.2583(7) 0.4286(5) 0.052(2) Uani 1 1 d . U . . .
H22A H 0.7273 0.2424 0.4337 0.078 Uiso 1 1 calc R U . . .
H22B H 0.6329 0.2844 0.3785 0.078 Uiso 1 1 calc R U . . .
H22C H 0.6025 0.1986 0.4430 0.078 Uiso 1 1 calc R U . . .
C23 C 0.8686(15) 1.0682(11) 0.6013(10) 0.112(4) Uani 1 1 d . U . . .
H23A H 0.9077 1.1035 0.5573 0.168 Uiso 1 1 calc R U . . .
H23B H 0.9286 1.0309 0.6301 0.168 Uiso 1 1 calc R U . . .
H23C H 0.8196 1.1157 0.6292 0.168 Uiso 1 1 calc R U . . .
C24 C 0.7940(8) 1.0007(8) 0.5823(6) 0.0658(18) Uani 1 1 d D U . . .
H24A H 0.8101 0.9393 0.6158 0.079 Uiso 1 1 calc R U . . .
H24B H 0.8315 0.9859 0.5344 0.079 Uiso 1 1 calc R U . . .
C25 C 0.6598(9) 1.0073(8) 0.5769(7) 0.072(2) Uani 1 1 d D U . . .
H25A H 0.6214 1.0490 0.6133 0.086 Uiso 1 1 calc R U . . .
H25B H 0.6482 1.0466 0.5295 0.086 Uiso 1 1 calc R U . . .
C26 C 0.5914(8) 0.9315(6) 0.5831(4) 0.0445(15) Uani 1 1 d . U . . .
H26A H 0.6261 0.8653 0.5918 0.053 Uiso 1 1 calc R U . . .
H26B H 0.5091 0.9452 0.5787 0.053 Uiso 1 1 calc R U . . .
C27 C 0.6911(6) 0.7605(5) 0.5898(4) 0.0273(11) Uani 1 1 d . U . . .
C28 C 0.7465(5) 0.6717(4) 0.5536(3) 0.0212(10) Uani 1 1 d . U . . .
C29 C 0.7479(6) 0.6632(5) 0.4791(3) 0.0254(11) Uani 1 1 d . U . . .
H29 H 0.7174 0.7173 0.4469 0.031 Uiso 1 1 calc R U . . .
C30 C 0.7949(5) 0.5740(5) 0.4541(3) 0.0249(11) Uani 1 1 d . U . . .
H30 H 0.7946 0.5666 0.4052 0.030 Uiso 1 1 calc R U . . .
C31 C 0.8433(5) 0.4945(5) 0.5035(3) 0.0218(10) Uani 1 1 d . U . . .
C32 C 0.8393(5) 0.5110(4) 0.5772(3) 0.0210(9) Uani 1 1 d . U . . .
C33 C 0.8910(5) 0.4330(4) 0.6297(3) 0.0207(9) Uani 1 1 d . U . . .
C34 C 0.9419(5) 0.3413(5) 0.6077(3) 0.0227(10) Uani 1 1 d . U . . .
C35 C 0.9432(5) 0.3262(5) 0.5321(3) 0.0237(10) Uani 1 1 d . U . . .
H35 H 0.9777 0.2655 0.5171 0.028 Uiso 1 1 calc R U . . .
C36 C 0.8954(5) 0.3986(5) 0.4839(3) 0.0243(10) Uani 1 1 d . U . . .
H36 H 0.8958 0.3866 0.4359 0.029 Uiso 1 1 calc R U . . .
C37 C 0.9958(6) 0.2701(5) 0.6599(4) 0.0271(11) Uani 1 1 d . U . . .
H37 H 1.0301 0.2078 0.6478 0.032 Uiso 1 1 calc R U . . .
C38 C 0.9980(6) 0.2927(5) 0.7296(3) 0.0242(10) Uani 1 1 d . U . . .
H38 H 1.0344 0.2467 0.7648 0.029 Uiso 1 1 calc R U . . .
C39 C 0.9433(5) 0.3878(4) 0.7458(3) 0.0206(9) Uani 1 1 d . U . . .
C40 C 0.9385(5) 0.4248(4) 0.8190(3) 0.0203(9) Uani 1 1 d . U . . .
C41 C 0.9910(6) 0.3944(5) 0.9448(3) 0.0244(11) Uani 1 1 d . U . . .
H41A H 0.9282 0.4495 0.9515 0.029 Uiso 1 1 calc R U . . .
H41B H 1.0679 0.4174 0.9488 0.029 Uiso 1 1 calc R U . . .
C42 C 0.9676(6) 0.3063(5) 1.0045(3) 0.0257(11) Uani 1 1 d . U . . .
H42A H 1.0340 0.2534 1.0003 0.031 Uiso 1 1 calc R U . . .
H42B H 0.8941 0.2797 0.9980 0.031 Uiso 1 1 calc R U . . .
C43 C 0.9550(6) 0.3381(5) 1.0812(3) 0.0283(12) Uani 1 1 d . U . . .
H43A H 1.0314 0.3581 1.0895 0.034 Uiso 1 1 calc R U . . .
H43B H 0.8945 0.3958 1.0835 0.034 Uiso 1 1 calc R U . . .
C44 C 0.9184(8) 0.2532(6) 1.1416(4) 0.0440(18) Uani 1 1 d . U . . .
H44A H 0.8436 0.2323 1.1331 0.066 Uiso 1 1 calc R U . . .
H44B H 0.9085 0.2768 1.1884 0.066 Uiso 1 1 calc R U . . .
H44C H 0.9803 0.1973 1.1413 0.066 Uiso 1 1 calc R U . . .
C69 C 0.9747(9) 0.7618(7) 0.6708(6) 0.061(2) Uani 1 1 d . U . . .
H69A H 0.9491 0.7761 0.6227 0.091 Uiso 1 1 calc R U . . .
H69B H 1.0612 0.7580 0.6669 0.091 Uiso 1 1 calc R U . . .
H69C H 0.9395 0.8143 0.6989 0.091 Uiso 1 1 calc R U . . .
O22 O 0.2076(5) 0.2372(4) 0.8476(3) 0.0376(11) Uani 1 1 d . U . . .
H22G H 0.2161 0.1733 0.8555 0.045 Uiso 1 1 d R U . . .
H22E H 0.2299 0.2585 0.8029 0.045 Uiso 1 1 d R U . . .
O21 O 0.4094(8) 0.8473(5) 0.7741(4) 0.0757(19) Uani 1 1 d . U . . .
H21F H 0.4121 0.8630 0.8164 0.091 Uiso 1 1 d R U . . .
H21C H 0.3363 0.8493 0.7661 0.091 Uiso 1 1 d R U . . .
O16 O 0.2647(5) 0.3961(4) 0.7241(3) 0.0360(10) Uani 1 1 d . U . . .
O17 O 0.1632(6) 0.5538(5) 0.6941(4) 0.0604(16) Uani 1 1 d . U . . .
O15 O 0.3724(6) 0.5387(5) 0.7244(5) 0.0729(17) Uani 1 1 d D U . . .
O18 O 0.2033(8) 0.5013(6) 0.8135(4) 0.0720(19) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O6 2.421(4) . ?
Eu1 O3 2.424(4) . ?
Eu1 O2 2.446(4) . ?
Eu1 O5 2.456(4) . ?
Eu1 O1 2.459(4) . ?
Eu1 O4 2.469(4) . ?
Eu1 N2 2.630(5) . ?
Eu1 N3 2.658(5) . ?
Eu1 N7 2.681(5) . ?
Eu1 N6 2.696(5) . ?
N1 C18 1.330(8) . ?
N1 C19 1.455(8) . ?
N2 C17 1.335(8) . ?
N2 C11 1.364(8) . ?
N3 C6 1.331(8) . ?
N3 C10 1.339(8) . ?
N4 C5 1.314(8) . ?
N4 C4 1.463(9) . ?
N5 C27 1.310(9) . ?
N5 C26 1.480(9) . ?
N6 C28 1.326(8) . ?
N6 C32 1.350(8) . ?
N7 C39 1.316(8) . ?
N7 C33 1.352(8) . ?
N8 C40 1.324(8) . ?
N8 C41 1.462(8) . ?
O1 C18 1.239(7) . ?
O2 C5 1.251(7) . ?
O3 C27 1.251(8) . ?
O4 C40 1.252(7) . ?
O6 C69 1.464(10) . ?
O7 Cl1 1.437(7) . ?
O8 Cl1 1.438(7) . ?
O9 Cl1 1.307(7) . ?
O10 Cl1 1.430(7) . ?
O11 Cl2 1.421(6) . ?
O12 Cl2 1.426(7) . ?
O13 Cl2 1.419(6) . ?
O14 Cl2 1.433(6) . ?
Cl3 O18 1.421(7) . ?
Cl3 O17 1.431(6) . ?
Cl3 O16 1.443(5) . ?
Cl3 O15 1.508(7) . ?
C1 C2 1.536(12) . ?
C2 C3 1.524(12) . ?
C3 C4 1.504(10) . ?
C5 C6 1.501(8) . ?
C6 C7 1.417(8) . ?
C7 C8 1.367(9) . ?
C8 C9 1.414(9) . ?
C9 C10 1.418(8) . ?
C9 C14 1.434(9) . ?
C10 C11 1.439(8) . ?
C11 C12 1.405(8) . ?
C12 C15 1.403(9) . ?
C12 C13 1.460(9) . ?
C13 C14 1.351(9) . ?
C15 C16 1.376(9) . ?
C16 C17 1.402(8) . ?
C17 C18 1.508(8) . ?
C19 C20 1.516(9) . ?
C20 C21 1.527(10) . ?
C21 C22 1.528(10) . ?
C23 C24 1.427(17) . ?
C24 C25 1.513(9) . ?
C25 C26 1.339(13) . ?
C27 C28 1.496(9) . ?
C28 C29 1.405(8) . ?
C29 C30 1.378(9) . ?
C30 C31 1.405(9) . ?
C31 C32 1.416(8) . ?
C31 C36 1.434(9) . ?
C32 C33 1.440(8) . ?
C33 C34 1.396(8) . ?
C34 C37 1.398(9) . ?
C34 C35 1.449(8) . ?
C35 C36 1.331(9) . ?
C37 C38 1.379(9) . ?
C38 C39 1.413(8) . ?
C39 C40 1.512(8) . ?
C41 C42 1.521(9) . ?
C42 C43 1.534(8) . ?
C43 C44 1.530(10) . ?

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
O6 Eu1 O3 80.50(15) . . ?
O6 Eu1 O2 70.53(14) . . ?
O3 Eu1 O2 68.61(14) . . ?
O6 Eu1 O5 145.16(15) . . ?
O3 Eu1 O5 70.70(15) . . ?
O2 Eu1 O5 80.77(14) . . ?
O6 Eu1 O1 130.42(14) . . ?
O3 Eu1 O1 92.36(14) . . ?
O2 Eu1 O1 150.39(14) . . ?
O5 Eu1 O1 71.33(14) . . ?
O6 Eu1 O4 72.24(14) . . ?
O3 Eu1 O4 151.58(15) . . ?
O2 Eu1 O4 94.26(13) . . ?
O5 Eu1 O4 130.72(14) . . ?
O1 Eu1 O4 111.29(13) . . ?
O6 Eu1 N2 139.26(15) . . ?
O3 Eu1 N2 140.02(15) . . ?
O2 Eu1 N2 120.48(14) . . ?
O5 Eu1 N2 72.76(15) . . ?
O1 Eu1 N2 60.59(14) . . ?
O4 Eu1 N2 68.03(14) . . ?
O6 Eu1 N3 108.60(15) . . ?
O3 Eu1 N3 120.28(15) . . ?
O2 Eu1 N3 60.82(14) . . ?
O5 Eu1 N3 71.82(14) . . ?
O1 Eu1 N3 116.94(14) . . ?
O4 Eu1 N3 63.48(14) . . ?
N2 Eu1 N3 60.52(15) . . ?
O6 Eu1 N7 71.95(14) . . ?
O3 Eu1 N7 118.61(14) . . ?
O2 Eu1 N7 139.70(14) . . ?
O5 Eu1 N7 139.48(14) . . ?
O1 Eu1 N7 69.02(14) . . ?
O4 Eu1 N7 60.32(14) . . ?
N2 Eu1 N7 80.84(14) . . ?
N3 Eu1 N7 120.24(15) . . ?
O6 Eu1 N6 72.06(15) . . ?
O3 Eu1 N6 60.26(15) . . ?
O2 Eu1 N6 120.00(14) . . ?
O5 Eu1 N6 107.98(14) . . ?
O1 Eu1 N6 62.26(14) . . ?
O4 Eu1 N6 116.40(14) . . ?
N2 Eu1 N6 118.64(15) . . ?
N3 Eu1 N6 179.15(14) . . ?
N7 Eu1 N6 59.35(15) . . ?
C18 N1 C19 121.4(5) . . ?
C17 N2 C11 118.1(5) . . ?
C17 N2 Eu1 120.0(4) . . ?
C11 N2 Eu1 120.5(4) . . ?
C6 N3 C10 118.4(5) . . ?
C6 N3 Eu1 120.2(4) . . ?
C10 N3 Eu1 120.1(4) . . ?
C5 N4 C4 122.0(6) . . ?
C27 N5 C26 121.2(6) . . ?
C28 N6 C32 118.0(5) . . ?
C28 N6 Eu1 119.5(4) . . ?
C32 N6 Eu1 120.8(4) . . ?
C39 N7 C33 117.7(5) . . ?
C39 N7 Eu1 119.6(4) . . ?
C33 N7 Eu1 121.5(4) . . ?
C40 N8 C41 122.7(5) . . ?
C18 O1 Eu1 126.3(4) . . ?
C5 O2 Eu1 128.3(4) . . ?
C27 O3 Eu1 129.4(4) . . ?
C40 O4 Eu1 126.7(4) . . ?
C69 O6 Eu1 133.3(5) . . ?
O9 Cl1 O10 108.2(4) . . ?
O9 Cl1 O7 114.1(5) . . ?
O10 Cl1 O7 109.4(5) . . ?
O9 Cl1 O8 104.6(4) . . ?
O10 Cl1 O8 110.5(4) . . ?
O7 Cl1 O8 109.8(5) . . ?
O13 Cl2 O11 110.9(4) . . ?
O13 Cl2 O12 110.9(4) . . ?
O11 Cl2 O12 109.7(4) . . ?
O13 Cl2 O14 109.0(4) . . ?
O11 Cl2 O14 108.8(4) . . ?
O12 Cl2 O14 107.5(5) . . ?
O18 Cl3 O17 108.0(4) . . ?
O18 Cl3 O16 109.0(4) . . ?
O17 Cl3 O16 107.2(4) . . ?
O18 Cl3 O15 109.6(5) . . ?
O17 Cl3 O15 113.8(4) . . ?
O16 Cl3 O15 109.2(3) . . ?
C3 C2 C1 111.0(8) . . ?
C4 C3 C2 114.0(7) . . ?
N4 C4 C3 111.7(6) . . ?
O2 C5 N4 122.3(6) . . ?
O2 C5 C6 117.6(5) . . ?
N4 C5 C6 120.0(5) . . ?
N3 C6 C7 122.7(6) . . ?
N3 C6 C5 111.7(5) . . ?
C7 C6 C5 125.6(5) . . ?
C8 C7 C6 118.6(6) . . ?
C7 C8 C9 120.3(6) . . ?
C8 C9 C10 116.3(5) . . ?
C8 C9 C14 124.2(5) . . ?
C10 C9 C14 119.5(6) . . ?
N3 C10 C9 123.6(5) . . ?
N3 C10 C11 117.7(5) . . ?
C9 C10 C11 118.7(5) . . ?
N2 C11 C12 122.4(5) . . ?
N2 C11 C10 116.2(5) . . ?
C12 C11 C10 121.3(5) . . ?
C15 C12 C11 117.9(6) . . ?
C15 C12 C13 124.0(6) . . ?
C11 C12 C13 118.1(5) . . ?
C14 C13 C12 120.9(6) . . ?
C13 C14 C9 121.5(6) . . ?
C16 C15 C12 119.7(6) . . ?
C15 C16 C17 118.8(6) . . ?
N2 C17 C16 122.9(6) . . ?
N2 C17 C18 110.5(5) . . ?
C16 C17 C18 126.6(5) . . ?
O1 C18 N1 122.7(6) . . ?
O1 C18 C17 118.4(5) . . ?
N1 C18 C17 118.9(5) . . ?
N1 C19 C20 112.4(5) . . ?
C19 C20 C21 112.0(6) . . ?
C20 C21 C22 113.1(6) . . ?
C23 C24 C25 133.0(11) . . ?
C26 C25 C24 127.9(10) . . ?
C25 C26 N5 115.1(8) . . ?
O3 C27 N5 122.3(6) . . ?
O3 C27 C28 118.3(6) . . ?
N5 C27 C28 119.3(6) . . ?
N6 C28 C29 123.0(6) . . ?
N6 C28 C27 111.4(5) . . ?
C29 C28 C27 125.6(6) . . ?
C30 C29 C28 119.3(6) . . ?
C29 C30 C31 119.1(6) . . ?
C30 C31 C32 117.2(5) . . ?
C30 C31 C36 124.2(5) . . ?
C32 C31 C36 118.6(6) . . ?
N6 C32 C31 123.3(5) . . ?
N6 C32 C33 117.2(5) . . ?
C31 C32 C33 119.5(5) . . ?
N7 C33 C34 123.6(5) . . ?
N7 C33 C32 116.6(5) . . ?
C34 C33 C32 119.8(5) . . ?
C33 C34 C37 117.3(5) . . ?
C33 C34 C35 119.4(6) . . ?
C37 C34 C35 123.1(6) . . ?
C36 C35 C34 120.5(6) . . ?
C35 C36 C31 122.2(6) . . ?
C38 C37 C34 119.7(6) . . ?
C37 C38 C39 118.1(6) . . ?
N7 C39 C38 123.3(5) . . ?
N7 C39 C40 111.8(5) . . ?
C38 C39 C40 124.9(5) . . ?
O4 C40 N8 123.2(5) . . ?
O4 C40 C39 118.1(5) . . ?
N8 C40 C39 118.7(5) . . ?
N8 C41 C42 111.5(5) . . ?
C41 C42 C43 111.4(5) . . ?
C44 C43 C42 112.1(6) . . ?

_refine_diff_density_max         2.503
_refine_diff_density_min         -2.191
_refine_diff_density_rms         0.143



####################################################################### 
# 
# 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_exp_602
_database_code_depnum_ccdc_archive 'CCDC 1898273'
loop_
_audit_author_name
_audit_author_address
'Jing xiang'
;yangtze university
China
;
_audit_update_record             
;
2019-02-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H56 Cl2 Eu N9 O17'
_chemical_formula_weight         1205.83

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'
Eu Eu -0.1578 3.6682 '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                   11.0673(6)
_cell_length_b                   14.9385(7)
_cell_length_c                   16.8102(7)
_cell_angle_alpha                108.393(4)
_cell_angle_beta                 107.089(4)
_cell_angle_gamma                92.161(4)
_cell_volume                     2494.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    11599
_cell_measurement_theta_min      3.7990
_cell_measurement_theta_max      28.8400

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.445
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.2684
_diffrn_reflns_number            25802
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.381
_diffrn_reflns_theta_max         29.620
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11765
_reflns_number_gt                10280
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0697P)²+15.5820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11765
_refine_ls_number_parameters     690
_refine_ls_number_restraints     2130
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1515
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001

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
Eu1 Eu 0.89250(2) 0.74619(2) 0.70591(2) 0.01357(9) Uani 1 1 d . U . . .
N1 N 0.8630(5) 0.8757(3) 0.5021(3) 0.0219(9) Uani 1 1 d . U . . .
H1 H 0.8713 0.9345 0.5059 0.026 Uiso 1 1 calc R U . . .
N2 N 1.0086(4) 0.9079(3) 0.7269(3) 0.0151(8) Uani 1 1 d . U . . .
N3 N 1.0372(4) 0.8519(3) 0.8653(3) 0.0160(8) Uani 1 1 d . U . . .
N4 N 0.9849(5) 0.6840(3) 0.9655(3) 0.0232(10) Uani 1 1 d . U . . .
H4 H 1.0207 0.7189 1.0201 0.028 Uiso 1 1 calc R U . . .
N5 N 0.5186(5) 0.8441(4) 0.5823(3) 0.0283(11) Uani 1 1 d . U . . .
H5 H 0.4473 0.8153 0.5424 0.034 Uiso 1 1 calc R U . . .
N6 N 0.7037(4) 0.6539(3) 0.5599(3) 0.0159(8) Uani 1 1 d . U . . .
N7 N 0.9105(4) 0.5779(3) 0.6169(3) 0.0133(8) Uani 1 1 d . U . . .
N8 N 1.2236(4) 0.5926(3) 0.7599(3) 0.0198(9) Uani 1 1 d . U . . .
H8A H 1.2250 0.5327 0.7509 0.024 Uiso 1 1 calc R U . . .
N9 N 0.6855(4) 0.7448(3) 0.7857(3) 0.0193(9) Uani 1 1 d . U . . .
O1 O 0.9222(4) 0.7704(3) 0.5734(2) 0.0168(7) Uani 1 1 d . U . . .
O2 O 0.9417(4) 0.6717(3) 0.8222(2) 0.0180(7) Uani 1 1 d . U . . .
O3 O 0.7240(4) 0.8343(3) 0.6502(2) 0.0192(7) Uani 1 1 d . U . . .
O4 O 1.1075(3) 0.7046(3) 0.7261(2) 0.0166(7) Uani 1 1 d . U . . .
O5 O 0.6915(4) 0.6748(3) 0.7213(2) 0.0220(8) Uani 1 1 d . U . . .
O6 O 0.7746(4) 0.8151(3) 0.8164(2) 0.0215(8) Uani 1 1 d . U . . .
O7 O 0.5992(4) 0.7461(3) 0.8173(3) 0.0301(10) Uani 1 1 d . U . . .
O8 O 0.1581(6) 0.9263(4) 0.5051(4) 0.0557(15) Uani 1 1 d . U . . .
O9 O 0.2609(6) 0.7892(4) 0.4714(5) 0.072(2) Uani 1 1 d . U . . .
O10 O 0.2953(17) 0.9159(11) 0.4376(11) 0.078(4) Uani 0.522(12) 1 d . U P A 1
O13 O 0.265(2) 0.4733(11) 0.9024(10) 0.097(5) Uani 0.522(12) 1 d . U P A 1
O14 O 0.2636(16) 0.3218(11) 0.8602(10) 0.062(4) Uani 0.522(12) 1 d . U P A 1
O10' O 0.2141(14) 0.8787(10) 0.3693(10) 0.055(3) Uani 0.478(12) 1 d . U P A 2
O13' O 0.148(2) 0.4626(11) 0.8684(14) 0.083(5) Uani 0.478(12) 1 d . U P A 2
O14' O 0.179(2) 0.3090(10) 0.8359(14) 0.081(5) Uani 0.478(12) 1 d . U P A 2
O11 O 0.0652(8) 0.7982(5) 0.3814(5) 0.093(3) Uani 1 1 d . U . . .
O12 O 0.0560(13) 0.3809(13) 0.7952(10) 0.174(5) Uani 1 1 d . U . . .
O15 O 0.2394(6) 0.4012(4) 0.7613(4) 0.0460(13) Uani 1 1 d . U . . .
Cl1 Cl 0.1876(2) 0.85283(16) 0.44079(16) 0.0550(5) Uani 1 1 d . U . . .
Cl2 Cl 0.1934(3) 0.38854(14) 0.82555(14) 0.0542(5) Uani 1 1 d . U . . .
C1 C 0.5716(9) 0.4762(7) 0.8788(7) 0.064(3) Uani 1 1 d . U . . .
H1A H 0.5531 0.5215 0.9271 0.096 Uiso 1 1 calc R U . . .
H1B H 0.5356 0.4132 0.8706 0.096 Uiso 1 1 calc R U . . .
H1C H 0.5352 0.4907 0.8257 0.096 Uiso 1 1 calc R U . . .
C2 C 0.7146(8) 0.4813(5) 0.8991(6) 0.0488(19) Uani 1 1 d . U . . .
H2A H 0.7327 0.4382 0.8486 0.059 Uiso 1 1 calc R U . . .
H2B H 0.7498 0.4605 0.9492 0.059 Uiso 1 1 calc R U . . .
C3 C 0.7797(7) 0.5814(5) 0.9201(5) 0.0335(14) Uani 1 1 d . U . . .
H3A H 0.7480 0.6009 0.8688 0.040 Uiso 1 1 calc R U . . .
H3B H 0.7577 0.6252 0.9685 0.040 Uiso 1 1 calc R U . . .
C4 C 0.9227(6) 0.5876(4) 0.9453(4) 0.0277(12) Uani 1 1 d . U . . .
H4A H 0.9545 0.5681 0.9966 0.033 Uiso 1 1 calc R U . . .
H4B H 0.9448 0.5438 0.8969 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9881(5) 0.7195(4) 0.9036(4) 0.0191(10) Uani 1 1 d . U . . .
C6 C 1.0504(5) 0.8207(4) 0.9329(3) 0.0167(10) Uani 1 1 d . U . . .
C7 C 1.1164(5) 0.8781(4) 1.0205(4) 0.0219(11) Uani 1 1 d . U . . .
H7 H 1.1226 0.8551 1.0667 0.026 Uiso 1 1 calc R U . . .
C8 C 1.1716(5) 0.9688(4) 1.0372(3) 0.0209(11) Uani 1 1 d . U . . .
H8 H 1.2160 1.0076 1.0950 0.025 Uiso 1 1 calc R U . . .
C9 C 1.1612(5) 1.0029(4) 0.9672(3) 0.0187(10) Uani 1 1 d . U . . .
C10 C 1.0906(5) 0.9408(4) 0.8819(3) 0.0159(9) Uani 1 1 d . U . . .
C11 C 1.0755(5) 0.9718(4) 0.8071(3) 0.0162(10) Uani 1 1 d . U . . .
C12 C 1.1307(5) 1.0634(4) 0.8192(4) 0.0186(10) Uani 1 1 d . U . . .
C13 C 1.2017(5) 1.1252(4) 0.9075(4) 0.0207(11) Uani 1 1 d . U . . .
H13 H 1.2378 1.1863 0.9164 0.025 Uiso 1 1 calc R U . . .
C14 C 1.2167(5) 1.0962(4) 0.9779(4) 0.0211(11) Uani 1 1 d . U . . .
H14 H 1.2639 1.1374 1.0342 0.025 Uiso 1 1 calc R U . . .
C15 C 1.1146(6) 1.0876(4) 0.7430(4) 0.0233(11) Uani 1 1 d . U . . .
H15 H 1.1485 1.1477 0.7478 0.028 Uiso 1 1 calc R U . . .
C16 C 1.0484(6) 1.0221(4) 0.6612(4) 0.0223(11) Uani 1 1 d . U . . .
H16 H 1.0387 1.0368 0.6101 0.027 Uiso 1 1 calc R U . . .
C17 C 0.9957(5) 0.9329(4) 0.6560(3) 0.0175(10) Uani 1 1 d . U . . .
C18 C 0.9231(5) 0.8530(4) 0.5723(3) 0.0173(10) Uani 1 1 d . U . . .
C19 C 0.7830(6) 0.8044(4) 0.4181(4) 0.0258(12) Uani 1 1 d . U . . .
H19A H 0.7728 0.7434 0.4262 0.031 Uiso 1 1 calc R U . . .
H19B H 0.8250 0.7971 0.3737 0.031 Uiso 1 1 calc R U . . .
C20 C 0.6535(6) 0.8333(5) 0.3862(4) 0.0289(13) Uani 1 1 d . U . . .
H20A H 0.6635 0.8919 0.3741 0.035 Uiso 1 1 calc R U . . .
H20B H 0.6144 0.8454 0.4325 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5661(6) 0.7569(5) 0.3031(4) 0.0322(14) Uani 1 1 d . U . . .
H21A H 0.5688 0.6957 0.3117 0.039 Uiso 1 1 calc R U . . .
H21B H 0.5971 0.7532 0.2540 0.039 Uiso 1 1 calc R U . . .
C22 C 0.4280(7) 0.7771(6) 0.2799(5) 0.0407(16) Uani 1 1 d . U . . .
H22A H 0.3960 0.7790 0.3276 0.061 Uiso 1 1 calc R U . . .
H22B H 0.3764 0.7275 0.2268 0.061 Uiso 1 1 calc R U . . .
H22C H 0.4247 0.8373 0.2707 0.061 Uiso 1 1 calc R U . . .
C23 C 1.4536(8) 0.7885(7) 1.0755(5) 0.053(2) Uani 1 1 d . U . . .
H23A H 1.3917 0.8315 1.0803 0.080 Uiso 1 1 calc R U . . .
H23B H 1.5367 0.8213 1.1141 0.080 Uiso 1 1 calc R U . . .
H23C H 1.4318 0.7357 1.0921 0.080 Uiso 1 1 calc R U . . .
C24 C 1.4546(6) 0.7527(5) 0.9822(4) 0.0362(15) Uani 1 1 d . U . . .
H24A H 1.5243 0.7156 0.9796 0.043 Uiso 1 1 calc R U . . .
H24B H 1.4715 0.8069 0.9651 0.043 Uiso 1 1 calc R U . . .
C25 C 1.3318(6) 0.6918(5) 0.9154(4) 0.0329(14) Uani 1 1 d . U . . .
H25A H 1.3158 0.6363 0.9310 0.040 Uiso 1 1 calc R U . . .
H25B H 1.2614 0.7280 0.9184 0.040 Uiso 1 1 calc R U . . .
C26 C 1.3357(5) 0.6598(5) 0.8234(4) 0.0262(12) Uani 1 1 d . U . . .
H26A H 1.3422 0.7151 0.8056 0.031 Uiso 1 1 calc R U . . .
H26B H 1.4117 0.6299 0.8218 0.031 Uiso 1 1 calc R U . . .
C27 C 1.1206(5) 0.6192(4) 0.7160(3) 0.0168(10) Uani 1 1 d . U . . .
C28 C 1.0174(5) 0.5430(4) 0.6444(3) 0.0162(10) Uani 1 1 d . U . . .
C29 C 1.0338(5) 0.4487(4) 0.6042(4) 0.0209(11) Uani 1 1 d . U . . .
H29 H 1.1096 0.4263 0.6257 0.025 Uiso 1 1 calc R U . . .
C30 C 0.9370(5) 0.3902(4) 0.5330(4) 0.0211(11) Uani 1 1 d . U . . .
H30 H 0.9454 0.3271 0.5062 0.025 Uiso 1 1 calc R U . . .
C31 C 0.8235(5) 0.4264(4) 0.5003(3) 0.0172(10) Uani 1 1 d . U . . .
C32 C 0.8158(5) 0.5208(4) 0.5461(3) 0.0149(9) Uani 1 1 d . U . . .
C33 C 0.7045(5) 0.5622(4) 0.5139(3) 0.0154(9) Uani 1 1 d . U . . .
C34 C 0.6047(5) 0.5088(4) 0.4365(3) 0.0193(10) Uani 1 1 d . U . . .
C35 C 0.6163(5) 0.4120(4) 0.3919(4) 0.0218(11) Uani 1 1 d . U . . .
H35 H 0.5509 0.3756 0.3409 0.026 Uiso 1 1 calc R U . . .
C36 C 0.7196(6) 0.3729(4) 0.4220(4) 0.0230(11) Uani 1 1 d . U . . .
H36 H 0.7241 0.3098 0.3917 0.028 Uiso 1 1 calc R U . . .
C37 C 0.4998(5) 0.5548(4) 0.4095(3) 0.0230(11) Uani 1 1 d . U . . .
H37 H 0.4314 0.5223 0.3590 0.028 Uiso 1 1 calc R U . . .
C38 C 0.4982(5) 0.6472(4) 0.4575(4) 0.0233(11) Uani 1 1 d . U . . .
H38 H 0.4285 0.6778 0.4403 0.028 Uiso 1 1 calc R U . . .
C39 C 0.6029(5) 0.6956(4) 0.5330(3) 0.0185(10) Uani 1 1 d . U . . .
C40 C 0.6180(5) 0.7971(4) 0.5927(3) 0.0192(10) Uani 1 1 d . U . . .
C41 C 0.5268(7) 0.9430(5) 0.6367(5) 0.0361(15) Uani 1 1 d . U . . .
H41A H 0.4561 0.9702 0.6077 0.043 Uiso 1 1 calc R U . . .
H41B H 0.6054 0.9785 0.6415 0.043 Uiso 1 1 calc R U . . .
C42 C 0.5240(7) 0.9543(5) 0.7300(5) 0.0349(14) Uani 1 1 d . U . . .
H42A H 0.5943 0.9263 0.7584 0.042 Uiso 1 1 calc R U . . .
H42B H 0.5376 1.0217 0.7642 0.042 Uiso 1 1 calc R U . . .
C43 C 0.4026(7) 0.9095(6) 0.7325(5) 0.0437(17) Uani 1 1 d . U . . .
H43A H 0.3898 0.8418 0.6995 0.052 Uiso 1 1 calc R U . . .
H43B H 0.3318 0.9364 0.7031 0.052 Uiso 1 1 calc R U . . .
C44 C 0.4004(8) 0.9234(6) 0.8259(6) 0.0474(19) Uani 1 1 d . U . . .
H44A H 0.4722 0.8994 0.8565 0.071 Uiso 1 1 calc R U . . .
H44B H 0.3227 0.8894 0.8227 0.071 Uiso 1 1 calc R U . . .
H44C H 0.4048 0.9900 0.8574 0.071 Uiso 1 1 calc R U . . .
O16 O 0.0759(6) 0.7615(4) 0.1578(4) 0.0504(14) Uani 1 1 d . U . . .
H16A H 0.0907 0.7078 0.1630 0.060 Uiso 1 1 d R U . . .
H16B H 0.0010 0.7647 0.1613 0.060 Uiso 1 1 d R U . . .
O17 O 0.1995(9) 0.5498(8) 0.2917(6) 0.111(3) Uani 1 1 d . U . . .
H17C H 0.1767 0.5152 0.3178 0.133 Uiso 1 1 d R U . . .
H17D H 0.1336 0.5693 0.2652 0.133 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O4 2.436(4) . ?
Eu1 O3 2.454(4) . ?
Eu1 O1 2.476(4) . ?
Eu1 O2 2.479(4) . ?
Eu1 N7 2.537(4) . ?
Eu1 O5 2.547(4) . ?
Eu1 O6 2.555(4) . ?
Eu1 N2 2.564(4) . ?
Eu1 N3 2.617(4) . ?
Eu1 N6 2.631(4) . ?
N1 C18 1.326(7) . ?
N1 C19 1.469(7) . ?
N2 C17 1.329(7) . ?
N2 C11 1.350(6) . ?
N3 C6 1.331(7) . ?
N3 C10 1.342(7) . ?
N4 C5 1.317(7) . ?
N4 C4 1.463(8) . ?
N5 C40 1.324(7) . ?
N5 C41 1.455(8) . ?
N6 C39 1.330(7) . ?
N6 C33 1.346(7) . ?
N7 C28 1.328(7) . ?
N7 C32 1.342(6) . ?
N8 C27 1.314(7) . ?
N8 C26 1.463(7) . ?
N9 O7 1.220(6) . ?
N9 O5 1.266(6) . ?
N9 O6 1.274(6) . ?
O1 C18 1.240(7) . ?
O2 C5 1.260(6) . ?
O3 C40 1.251(7) . ?
O4 C27 1.252(6) . ?
O8 Cl1 1.402(6) . ?
O9 Cl1 1.396(6) . ?
O10 Cl1 1.516(16) . ?
O13 Cl2 1.480(15) . ?
O14 Cl2 1.447(13) . ?
O10' Cl1 1.473(12) . ?
O13' Cl2 1.320(13) . ?
O14' Cl2 1.264(15) . ?
O11 Cl1 1.451(8) . ?
O12 Cl2 1.442(13) . ?
O15 Cl2 1.381(5) . ?
C1 C2 1.512(12) . ?
C2 C3 1.521(10) . ?
C3 C4 1.505(9) . ?
C5 C6 1.502(8) . ?
C6 C7 1.401(7) . ?
C7 C8 1.374(8) . ?
C8 C9 1.399(8) . ?
C9 C10 1.406(7) . ?
C9 C14 1.438(8) . ?
C10 C11 1.440(7) . ?
C11 C12 1.406(8) . ?
C12 C15 1.402(8) . ?
C12 C13 1.439(7) . ?
C13 C14 1.352(8) . ?
C15 C16 1.375(8) . ?
C16 C17 1.400(8) . ?
C17 C18 1.501(7) . ?
C19 C20 1.507(9) . ?
C20 C21 1.518(8) . ?
C21 C22 1.529(10) . ?
C23 C24 1.493(10) . ?
C24 C25 1.517(9) . ?
C25 C26 1.482(9) . ?
C27 C28 1.510(7) . ?
C28 C29 1.402(7) . ?
C29 C30 1.363(8) . ?
C30 C31 1.416(8) . ?
C31 C32 1.397(7) . ?
C31 C36 1.439(7) . ?
C32 C33 1.439(7) . ?
C33 C34 1.408(7) . ?
C34 C37 1.405(8) . ?
C34 C35 1.434(8) . ?
C35 C36 1.343(9) . ?
C37 C38 1.365(8) . ?
C38 C39 1.404(8) . ?
C39 C40 1.502(8) . ?
C41 C42 1.533(9) . ?
C42 C43 1.496(11) . ?
C43 C44 1.526(11) . ?

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
O4 Eu1 O3 150.83(13) . . ?
O4 Eu1 O1 82.14(12) . . ?
O3 Eu1 O1 72.19(12) . . ?
O4 Eu1 O2 72.20(12) . . ?
O3 Eu1 O2 135.42(12) . . ?
O1 Eu1 O2 151.76(12) . . ?
O4 Eu1 N7 63.46(13) . . ?
O3 Eu1 N7 122.56(13) . . ?
O1 Eu1 N7 79.00(12) . . ?
O2 Eu1 N7 79.10(13) . . ?
O4 Eu1 O5 133.77(13) . . ?
O3 Eu1 O5 74.74(13) . . ?
O1 Eu1 O5 128.32(12) . . ?
O2 Eu1 O5 67.71(13) . . ?
N7 Eu1 O5 86.84(13) . . ?
O4 Eu1 O6 131.81(12) . . ?
O3 Eu1 O6 67.74(13) . . ?
O1 Eu1 O6 138.14(12) . . ?
O2 Eu1 O6 69.98(12) . . ?
N7 Eu1 O6 133.73(13) . . ?
O5 Eu1 O6 50.13(12) . . ?
O4 Eu1 N2 81.50(13) . . ?
O3 Eu1 N2 74.58(13) . . ?
O1 Eu1 N2 62.54(12) . . ?
O2 Eu1 N2 122.93(13) . . ?
N7 Eu1 N2 131.09(13) . . ?
O5 Eu1 N2 140.46(13) . . ?
O6 Eu1 N2 94.92(13) . . ?
O4 Eu1 N3 72.11(12) . . ?
O3 Eu1 N3 109.30(13) . . ?
O1 Eu1 N3 120.79(13) . . ?
O2 Eu1 N3 62.42(13) . . ?
N7 Eu1 N3 128.13(13) . . ?
O5 Eu1 N3 107.05(13) . . ?
O6 Eu1 N3 64.45(13) . . ?
N2 Eu1 N3 61.54(14) . . ?
O4 Eu1 N6 120.82(12) . . ?
O3 Eu1 N6 61.50(13) . . ?
O1 Eu1 N6 67.35(13) . . ?
O2 Eu1 N6 116.20(13) . . ?
N7 Eu1 N6 61.75(13) . . ?
O5 Eu1 N6 62.21(13) . . ?
O6 Eu1 N6 102.32(13) . . ?
N2 Eu1 N6 120.80(14) . . ?
N3 Eu1 N6 166.65(13) . . ?
C18 N1 C19 122.6(5) . . ?
C17 N2 C11 118.1(5) . . ?
C17 N2 Eu1 118.5(3) . . ?
C11 N2 Eu1 123.3(3) . . ?
C6 N3 C10 118.6(4) . . ?
C6 N3 Eu1 120.0(3) . . ?
C10 N3 Eu1 121.2(3) . . ?
C5 N4 C4 122.7(5) . . ?
C40 N5 C41 121.8(5) . . ?
C39 N6 C33 119.0(5) . . ?
C39 N6 Eu1 120.5(3) . . ?
C33 N6 Eu1 120.4(3) . . ?
C28 N7 C32 118.2(4) . . ?
C28 N7 Eu1 118.1(3) . . ?
C32 N7 Eu1 123.6(3) . . ?
C27 N8 C26 123.2(5) . . ?
O7 N9 O5 122.5(5) . . ?
O7 N9 O6 120.9(5) . . ?
O5 N9 O6 116.6(4) . . ?
C18 O1 Eu1 116.1(3) . . ?
C5 O2 Eu1 122.8(3) . . ?
C40 O3 Eu1 125.2(3) . . ?
C27 O4 Eu1 117.5(3) . . ?
N9 O5 Eu1 96.9(3) . . ?
N9 O6 Eu1 96.3(3) . . ?
O9 Cl1 O8 116.0(4) . . ?
O9 Cl1 O11 106.8(4) . . ?
O8 Cl1 O11 105.0(4) . . ?
O9 Cl1 O10' 116.9(6) . . ?
O8 Cl1 O10' 115.9(6) . . ?
O11 Cl1 O10' 91.8(7) . . ?
O9 Cl1 O10 97.6(7) . . ?
O8 Cl1 O10 93.7(7) . . ?
O11 Cl1 O10 138.1(8) . . ?
O14' Cl2 O13' 121.1(10) . . ?
O14' Cl2 O15 123.2(8) . . ?
O13' Cl2 O15 115.1(7) . . ?
O14' Cl2 O12 87.4(13) . . ?
O13' Cl2 O12 65.9(12) . . ?
O15 Cl2 O12 108.9(6) . . ?
O15 Cl2 O14 108.2(6) . . ?
O12 Cl2 O14 124.5(9) . . ?
O15 Cl2 O13 100.4(8) . . ?
O12 Cl2 O13 117.5(12) . . ?
O14 Cl2 O13 94.2(11) . . ?
C1 C2 C3 112.4(7) . . ?
C4 C3 C2 112.4(6) . . ?
N4 C4 C3 112.1(5) . . ?
O2 C5 N4 122.4(5) . . ?
O2 C5 C6 119.9(5) . . ?
N4 C5 C6 117.6(5) . . ?
N3 C6 C7 122.2(5) . . ?
N3 C6 C5 112.4(4) . . ?
C7 C6 C5 125.5(5) . . ?
C8 C7 C6 119.0(5) . . ?
C7 C8 C9 120.1(5) . . ?
C8 C9 C10 116.7(5) . . ?
C8 C9 C14 124.2(5) . . ?
C10 C9 C14 119.1(5) . . ?
N3 C10 C9 123.4(5) . . ?
N3 C10 C11 117.1(4) . . ?
C9 C10 C11 119.5(5) . . ?
N2 C11 C12 123.3(5) . . ?
N2 C11 C10 116.3(5) . . ?
C12 C11 C10 120.3(5) . . ?
C15 C12 C11 117.1(5) . . ?
C15 C12 C13 124.2(5) . . ?
C11 C12 C13 118.7(5) . . ?
C14 C13 C12 121.2(5) . . ?
C13 C14 C9 121.2(5) . . ?
C16 C15 C12 119.7(5) . . ?
C15 C16 C17 119.0(5) . . ?
N2 C17 C16 122.8(5) . . ?
N2 C17 C18 111.4(5) . . ?
C16 C17 C18 125.8(5) . . ?
O1 C18 N1 124.2(5) . . ?
O1 C18 C17 118.1(5) . . ?
N1 C18 C17 117.6(5) . . ?
N1 C19 C20 111.3(5) . . ?
C19 C20 C21 111.9(5) . . ?
C20 C21 C22 112.3(6) . . ?
C23 C24 C25 114.6(6) . . ?
C26 C25 C24 112.8(5) . . ?
N8 C26 C25 113.2(5) . . ?
O4 C27 N8 123.4(5) . . ?
O4 C27 C28 118.2(5) . . ?
N8 C27 C28 118.3(5) . . ?
N7 C28 C29 122.8(5) . . ?
N7 C28 C27 111.8(4) . . ?
C29 C28 C27 125.1(5) . . ?
C30 C29 C28 119.0(5) . . ?
C29 C30 C31 119.5(5) . . ?
C32 C31 C30 117.0(5) . . ?
C32 C31 C36 119.1(5) . . ?
C30 C31 C36 123.9(5) . . ?
N7 C32 C31 123.4(5) . . ?
N7 C32 C33 117.2(5) . . ?
C31 C32 C33 119.3(5) . . ?
N6 C33 C34 122.8(5) . . ?
N6 C33 C32 116.5(5) . . ?
C34 C33 C32 120.6(5) . . ?
C37 C34 C33 116.9(5) . . ?
C37 C34 C35 124.9(5) . . ?
C33 C34 C35 118.2(5) . . ?
C36 C35 C34 121.4(5) . . ?
C35 C36 C31 121.4(5) . . ?
C38 C37 C34 120.0(5) . . ?
C37 C38 C39 119.2(5) . . ?
N6 C39 C38 122.0(5) . . ?
N6 C39 C40 111.6(5) . . ?
C38 C39 C40 126.4(5) . . ?
O3 C40 N5 122.5(5) . . ?
O3 C40 C39 118.8(5) . . ?
N5 C40 C39 118.8(5) . . ?
N5 C41 C42 112.9(6) . . ?
C43 C42 C41 114.6(6) . . ?
C42 C43 C44 113.8(6) . . ?

_refine_diff_density_max         3.519
_refine_diff_density_min         -1.474
_refine_diff_density_rms         0.177



####################################################################### 
# 
# 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_exp_536
_database_code_depnum_ccdc_archive 'CCDC 1898276'
loop_
_audit_author_name
_audit_author_address
'Jing xiang'
;yangtze university
China
;
_audit_update_record             
;
2019-02-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H54 Cl2 Dy N9 O16'
_chemical_formula_weight         1198.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   10.7892(3)
_cell_length_b                   13.9796(4)
_cell_length_c                   17.7479(3)
_cell_angle_alpha                73.240(2)
_cell_angle_beta                 82.841(2)
_cell_angle_gamma                72.131(3)
_cell_volume                     2437.60(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    12836
_cell_measurement_theta_min      3.5690
_cell_measurement_theta_max      28.9320

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             1218
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.722
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_T_min  0.46903
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.2684
_diffrn_reflns_number            27593
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.209
_diffrn_reflns_theta_max         29.686
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11556
_reflns_number_gt                9866
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0772P)²+12.9049P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11556
_refine_ls_number_parameters     653
_refine_ls_number_restraints     2124
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1775
_refine_ls_wR_factor_gt          0.1655
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.012
_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
Dy1 Dy 0.30162(3) 0.43667(2) 0.78026(2) 0.01645(10) Uani 1 1 d . U . . .
N1 N 0.2276(7) 0.7599(4) 0.6120(3) 0.0349(13) Uani 1 1 d . U . . .
H1 H 0.2347 0.7822 0.5616 0.042 Uiso 1 1 calc R U . . .
N2 N 0.2935(5) 0.4921(4) 0.6289(3) 0.0201(10) Uani 1 1 d . U . . .
N3 N 0.3036(5) 0.3009(4) 0.7124(3) 0.0200(10) Uani 1 1 d . U . . .
N4 N 0.2237(5) 0.1218(4) 0.8837(3) 0.0211(10) Uani 1 1 d . U . . .
H4K H 0.2458 0.0676 0.8659 0.025 Uiso 1 1 calc R U . . .
N5 N -0.0932(6) 0.6463(4) 0.7263(3) 0.0283(12) Uani 1 1 d . U . . .
H5 H -0.1349 0.6996 0.7433 0.034 Uiso 1 1 calc R U . . .
N6 N 0.1434(5) 0.5293(3) 0.8709(3) 0.0171(9) Uani 1 1 d . U . . .
N7 N 0.3680(5) 0.3985(3) 0.9232(3) 0.0156(9) Uani 1 1 d . U . . .
N8 N 0.6759(6) 0.2232(4) 0.8949(3) 0.0278(12) Uani 1 1 d . U . . .
H8H H 0.7078 0.2102 0.9400 0.033 Uiso 1 1 calc R U . . .
N9 N 0.5409(5) 0.5089(4) 0.7441(3) 0.0212(10) Uani 1 1 d . U . . .
O1 O 0.2470(5) 0.6202(3) 0.7157(2) 0.0231(9) Uani 1 1 d . U . . .
O2 O 0.2248(4) 0.2898(3) 0.8585(2) 0.0198(8) Uani 1 1 d . U . . .
O3 O 0.0741(5) 0.4972(3) 0.7474(2) 0.0211(9) Uani 1 1 d . U . . .
O4 O 0.4949(4) 0.2952(3) 0.8234(2) 0.0216(9) Uani 1 1 d . U . . .
O5 O 0.5037(5) 0.4682(4) 0.6989(2) 0.0244(9) Uani 1 1 d . U . . .
O6 O 0.4714(5) 0.5171(3) 0.8061(2) 0.0221(9) Uani 1 1 d . U . . .
O7 O 0.6388(5) 0.5384(4) 0.7286(3) 0.0341(12) Uani 1 1 d . U . . .
O8 O 0.0295(9) 0.9427(10) 0.8712(6) 0.161(6) Uani 1 1 d . U . . .
O9 O 0.2504(7) 0.9158(5) 0.8617(4) 0.0554(17) Uani 1 1 d . U . . .
O10 O 0.1467(6) 0.8359(5) 0.9746(3) 0.0506(16) Uani 1 1 d . U . . .
O11 O 0.1759(9) 0.7808(6) 0.8637(5) 0.082(2) Uani 1 1 d . U . . .
O12 O 0.2858(9) 0.8841(6) 0.4618(4) 0.079(2) Uani 1 1 d . U . . .
O13 O 0.1410(10) 0.9570(8) 0.3567(6) 0.105(3) Uani 1 1 d . U . . .
O14 O 0.3426(8) 0.9837(5) 0.3417(5) 0.082(2) Uani 1 1 d . U . . .
O15 O 0.3306(9) 0.8172(6) 0.3537(5) 0.081(2) Uani 1 1 d . U . . .
Cl1 Cl 0.14581(19) 0.87081(14) 0.89093(10) 0.0353(4) Uani 1 1 d . U . . .
Cl2 Cl 0.2759(3) 0.91164(19) 0.37973(15) 0.0639(7) Uani 1 1 d . U . . .
C1 C 0.4424(8) 0.0675(6) 1.0983(4) 0.0401(18) Uani 1 1 d . U . . .
H1A H 0.3910 0.0602 1.1467 0.060 Uiso 1 1 calc R U . . .
H1B H 0.4999 0.1079 1.0986 0.060 Uiso 1 1 calc R U . . .
H1C H 0.4928 -0.0002 1.0931 0.060 Uiso 1 1 calc R U . . .
C2 C 0.3537(7) 0.1219(5) 1.0300(4) 0.0306(14) Uani 1 1 d . U . . .
H2G H 0.4060 0.1293 0.9812 0.037 Uiso 1 1 calc R U . . .
H2H H 0.3053 0.1912 1.0345 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2589(8) 0.0624(5) 1.0273(4) 0.0311(15) Uani 1 1 d . U . . .
H3M H 0.2107 0.0524 1.0774 0.037 Uiso 1 1 calc R U . . .
H3N H 0.3088 -0.0060 1.0216 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1614(7) 0.1126(5) 0.9620(4) 0.0255(13) Uani 1 1 d . U . . .
H4B H 0.1013 0.0713 0.9687 0.031 Uiso 1 1 calc R U . . .
H4C H 0.1114 0.1815 0.9668 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2487(6) 0.2070(4) 0.8381(4) 0.0198(11) Uani 1 1 d . U . . .
C6 C 0.2976(6) 0.2074(5) 0.7551(4) 0.0204(11) Uani 1 1 d . U . . .
C7 C 0.3292(7) 0.1208(5) 0.7238(4) 0.0260(13) Uani 1 1 d . U . . .
H7A H 0.3263 0.0556 0.7555 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3642(7) 0.1347(5) 0.6454(4) 0.0281(13) Uani 1 1 d . U . . .
H8U H 0.3874 0.0782 0.6238 0.034 Uiso 1 1 calc R U . . .
C9 C 0.3653(7) 0.2328(5) 0.5978(4) 0.0252(13) Uani 1 1 d . U . . .
C10 C 0.3334(6) 0.3140(5) 0.6348(3) 0.0205(11) Uani 1 1 d . U . . .
C11 C 0.3248(6) 0.4186(5) 0.5895(3) 0.0193(11) Uani 1 1 d . U . . .
C12 C 0.3493(6) 0.4411(5) 0.5072(3) 0.0218(12) Uani 1 1 d . U . . .
C13 C 0.3860(7) 0.3559(5) 0.4710(4) 0.0256(13) Uani 1 1 d . U . . .
H13D H 0.4041 0.3690 0.4170 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3944(7) 0.2586(5) 0.5137(4) 0.0282(13) Uani 1 1 d . U . . .
H14O H 0.4199 0.2053 0.4885 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3356(7) 0.5458(5) 0.4670(4) 0.0255(13) Uani 1 1 d . U . . .
H15 H 0.3484 0.5647 0.4125 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3038(7) 0.6197(5) 0.5073(3) 0.0237(12) Uani 1 1 d . U . . .
H16 H 0.2946 0.6893 0.4807 0.028 Uiso 1 1 calc R U . . .
C17 C 0.2846(7) 0.5895(5) 0.5906(3) 0.0224(12) Uani 1 1 d . U . . .
C18 C 0.2508(7) 0.6602(5) 0.6431(4) 0.0227(12) Uani 1 1 d . U . . .
C19 C 0.1897(9) 0.8371(5) 0.6589(4) 0.0383(17) Uani 1 1 d . U . . .
H19E H 0.1205 0.8966 0.6334 0.046 Uiso 1 1 calc R U . . .
H19F H 0.1570 0.8062 0.7108 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3023(9) 0.8716(6) 0.6666(4) 0.0401(17) Uani 1 1 d . U . . .
H20K H 0.2743 0.9242 0.6957 0.048 Uiso 1 1 calc R U . . .
H20L H 0.3328 0.9038 0.6145 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4167(9) 0.7828(6) 0.7087(5) 0.0421(17) Uani 1 1 d . U . . .
H21S H 0.4482 0.7329 0.6774 0.050 Uiso 1 1 calc R U . . .
H21T H 0.3838 0.7471 0.7589 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5367(11) 0.8171(7) 0.7243(6) 0.054(2) Uani 1 1 d . U . . .
H22P H 0.5761 0.8461 0.6749 0.081 Uiso 1 1 calc R U . . .
H22Q H 0.5997 0.7575 0.7539 0.081 Uiso 1 1 calc R U . . .
H22R H 0.5066 0.8685 0.7536 0.081 Uiso 1 1 calc R U . . .
C23 C 0.9776(11) 0.3114(8) 0.6735(7) 0.067(3) Uani 1 1 d . U . . .
H23A H 0.9157 0.3513 0.6335 0.100 Uiso 1 1 calc R U . . .
H23B H 1.0606 0.2843 0.6492 0.100 Uiso 1 1 calc R U . . .
H23C H 0.9861 0.3552 0.7043 0.100 Uiso 1 1 calc R U . . .
C24 C 0.9318(10) 0.2241(7) 0.7252(6) 0.054(2) Uani 1 1 d . U . . .
H24A H 0.8986 0.1916 0.6938 0.065 Uiso 1 1 calc R U . . .
H24B H 1.0033 0.1720 0.7550 0.065 Uiso 1 1 calc R U . . .
C25 C 0.8282(10) 0.2658(6) 0.7790(5) 0.049(2) Uani 1 1 d . U . . .
H25A H 0.7624 0.3234 0.7483 0.059 Uiso 1 1 calc R U . . .
H25B H 0.8648 0.2929 0.8128 0.059 Uiso 1 1 calc R U . . .
C26 C 0.7596(9) 0.1809(6) 0.8331(5) 0.044(2) Uani 1 1 d . U . . .
H26I H 0.7076 0.1636 0.8010 0.053 Uiso 1 1 calc R U . . .
H26J H 0.8256 0.1177 0.8571 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5540(6) 0.2803(4) 0.8837(3) 0.0196(11) Uani 1 1 d . U . . .
C28 C 0.4837(6) 0.3332(4) 0.9456(3) 0.0183(11) Uani 1 1 d . U . . .
C29 C 0.5334(7) 0.3213(5) 1.0184(4) 0.0239(12) Uani 1 1 d . U . . .
H29R H 0.6146 0.2751 1.0330 0.029 Uiso 1 1 calc R U . . .
C30 C 0.4587(7) 0.3797(5) 1.0677(3) 0.0229(12) Uani 1 1 d . U . . .
H30 H 0.4893 0.3723 1.1164 0.027 Uiso 1 1 calc R U . . .
C31 C 0.3387(6) 0.4492(4) 1.0449(3) 0.0187(11) Uani 1 1 d . U . . .
C32 C 0.2537(7) 0.5138(5) 1.0913(4) 0.0216(12) Uani 1 1 d . U . . .
H32 H 0.2797 0.5111 1.1401 0.026 Uiso 1 1 calc R U . . .
C33 C 0.1362(7) 0.5786(5) 1.0652(4) 0.0225(12) Uani 1 1 d . U . . .
H33 H 0.0827 0.6187 1.0969 0.027 Uiso 1 1 calc R U . . .
C34 C 0.0928(6) 0.5865(4) 0.9901(3) 0.0189(11) Uani 1 1 d . U . . .
C35 C 0.1758(6) 0.5266(4) 0.9427(3) 0.0183(11) Uani 1 1 d . U . . .
C36 C 0.2970(6) 0.4560(4) 0.9709(3) 0.0169(10) Uani 1 1 d . U . . .
C37 C -0.0283(7) 0.6480(4) 0.9616(4) 0.0227(12) Uani 1 1 d . U . . .
H37 H -0.0866 0.6880 0.9916 0.027 Uiso 1 1 calc R U . . .
C38 C -0.0615(7) 0.6495(5) 0.8894(4) 0.0226(12) Uani 1 1 d . U . . .
H38 H -0.1424 0.6907 0.8700 0.027 Uiso 1 1 calc R U . . .
C39 C 0.0274(6) 0.5885(4) 0.8445(3) 0.0203(11) Uani 1 1 d . U . . .
C40 C 0.0040(7) 0.5748(5) 0.7675(3) 0.0214(12) Uani 1 1 d . U . . .
C41 C -0.1320(9) 0.6377(7) 0.6528(4) 0.0419(18) Uani 1 1 d . U . . .
H41V H -0.1068 0.5645 0.6538 0.050 Uiso 1 1 calc R U . . .
H41W H -0.2262 0.6629 0.6512 0.050 Uiso 1 1 calc R U . . .
C42 C -0.0771(9) 0.6940(7) 0.5806(5) 0.0449(18) Uani 1 1 d . U . . .
H42X H -0.1039 0.6796 0.5359 0.054 Uiso 1 1 calc R U . . .
H42Y H 0.0172 0.6691 0.5814 0.054 Uiso 1 1 calc R U . . .
C43 C -0.1192(11) 0.8084(8) 0.5710(6) 0.060(2) Uani 1 1 d . U . . .
H43A H -0.0817 0.8234 0.6116 0.072 Uiso 1 1 calc R U . . .
H43B H -0.2133 0.8315 0.5781 0.072 Uiso 1 1 calc R U . . .
C44 C -0.0775(13) 0.8720(9) 0.4875(7) 0.077(3) Uani 1 1 d . U . . .
H44A H -0.1187 0.8609 0.4470 0.116 Uiso 1 1 calc R U . . .
H44B H 0.0154 0.8487 0.4796 0.116 Uiso 1 1 calc R U . . .
H44C H -0.1040 0.9449 0.4851 0.116 Uiso 1 1 calc R U . . .
O16 O 0.8332(9) 0.8478(5) 0.7678(4) 0.083(3) Uani 1 1 d . U . . .
H16C H 0.8805 0.8867 0.7434 0.099 Uiso 1 1 d R U . . .
H16D H 0.7577 0.8756 0.7493 0.099 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.406(4) . ?
Dy1 O4 2.416(4) . ?
Dy1 O3 2.424(5) . ?
Dy1 O2 2.439(4) . ?
Dy1 N6 2.517(5) . ?
Dy1 N3 2.518(5) . ?
Dy1 O5 2.544(5) . ?
Dy1 O6 2.569(4) . ?
Dy1 N2 2.576(5) . ?
Dy1 N7 2.583(5) . ?
N1 C18 1.298(8) . ?
N1 C19 1.478(9) . ?
N1 H1 0.8600 . ?
N2 C17 1.315(8) . ?
N2 C11 1.342(8) . ?
N3 C6 1.325(7) . ?
N3 C10 1.347(7) . ?
N4 C5 1.317(7) . ?
N4 C4 1.455(8) . ?
N4 H4K 0.8600 . ?
N5 C40 1.327(8) . ?
N5 C41 1.464(10) . ?
N5 H5 0.8600 . ?
N6 C39 1.326(8) . ?
N6 C35 1.351(8) . ?
N7 C28 1.329(8) . ?
N7 C36 1.341(7) . ?
N8 C27 1.317(9) . ?
N8 C26 1.473(9) . ?
N8 H8H 0.8600 . ?
N9 O7 1.221(7) . ?
N9 O6 1.266(7) . ?
N9 O5 1.269(7) . ?
O1 C18 1.250(7) . ?
O2 C5 1.254(7) . ?
O3 C40 1.235(8) . ?
O4 C27 1.248(7) . ?
O8 Cl1 1.357(8) . ?
O9 Cl1 1.428(6) . ?
O10 Cl1 1.424(6) . ?
O11 Cl1 1.408(8) . ?
O12 Cl2 1.403(7) . ?
O13 Cl2 1.456(10) . ?
O14 Cl2 1.385(8) . ?
O15 Cl2 1.452(8) . ?
C1 C2 1.508(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.516(10) . ?
C2 H2G 0.9700 . ?
C2 H2H 0.9700 . ?
C3 C4 1.523(10) . ?
C3 H3M 0.9700 . ?
C3 H3N 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 C6 1.499(8) . ?
C6 C7 1.408(8) . ?
C7 C8 1.368(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.391(9) . ?
C8 H8U 0.9300 . ?
C9 C10 1.403(8) . ?
C9 C14 1.450(9) . ?
C10 C11 1.432(8) . ?
C11 C12 1.413(8) . ?
C12 C15 1.402(9) . ?
C12 C13 1.440(9) . ?
C13 C14 1.334(9) . ?
C13 H13D 0.9300 . ?
C14 H14O 0.9300 . ?
C15 C16 1.358(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.424(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.484(9) . ?
C19 C20 1.472(12) . ?
C19 H19E 0.9700 . ?
C19 H19F 0.9700 . ?
C20 C21 1.542(12) . ?
C20 H20K 0.9700 . ?
C20 H20L 0.9700 . ?
C21 C22 1.591(13) . ?
C21 H21S 0.9700 . ?
C21 H21T 0.9700 . ?
C22 H22P 0.9600 . ?
C22 H22Q 0.9600 . ?
C22 H22R 0.9600 . ?
C23 C24 1.478(13) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.468(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.607(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26I 0.9700 . ?
C26 H26J 0.9700 . ?
C27 C28 1.498(8) . ?
C28 C29 1.406(9) . ?
C29 C30 1.385(9) . ?
C29 H29R 0.9300 . ?
C30 C31 1.384(9) . ?
C30 H30 0.9300 . ?
C31 C36 1.410(8) . ?
C31 C32 1.437(9) . ?
C32 C33 1.357(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.431(9) . ?
C33 H33 0.9300 . ?
C34 C37 1.388(9) . ?
C34 C35 1.403(9) . ?
C35 C36 1.421(9) . ?
C37 C38 1.366(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.408(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.495(9) . ?
C41 C42 1.458(11) . ?
C41 H41V 0.9700 . ?
C41 H41W 0.9700 . ?
C42 C43 1.486(13) . ?
C42 H42X 0.9700 . ?
C42 H42Y 0.9700 . ?
C43 C44 1.584(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O16 H16C 0.8501 . ?
O16 H16D 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O4 137.93(15) . . ?
O1 Dy1 O3 71.16(14) . . ?
O4 Dy1 O3 150.01(14) . . ?
O1 Dy1 O2 147.18(16) . . ?
O4 Dy1 O2 74.03(15) . . ?
O3 Dy1 O2 78.89(14) . . ?
O1 Dy1 N6 72.75(15) . . ?
O4 Dy1 N6 123.98(15) . . ?
O3 Dy1 N6 63.33(15) . . ?
O2 Dy1 N6 82.13(14) . . ?
O1 Dy1 N3 123.26(15) . . ?
O4 Dy1 N3 74.71(16) . . ?
O3 Dy1 N3 81.83(16) . . ?
O2 Dy1 N3 63.29(15) . . ?
N6 Dy1 N3 135.19(17) . . ?
O1 Dy1 O5 73.70(15) . . ?
O4 Dy1 O5 68.23(14) . . ?
O3 Dy1 O5 130.99(14) . . ?
O2 Dy1 O5 138.50(15) . . ?
N6 Dy1 O5 133.76(15) . . ?
N3 Dy1 O5 90.10(16) . . ?
O1 Dy1 O6 69.23(14) . . ?
O4 Dy1 O6 72.80(14) . . ?
O3 Dy1 O6 136.68(14) . . ?
O2 Dy1 O6 131.90(13) . . ?
N6 Dy1 O6 88.51(15) . . ?
N3 Dy1 O6 135.61(16) . . ?
O5 Dy1 O6 49.89(14) . . ?
O1 Dy1 N2 62.39(15) . . ?
O4 Dy1 N2 110.97(16) . . ?
O3 Dy1 N2 72.56(16) . . ?
O2 Dy1 N2 120.88(15) . . ?
N6 Dy1 N2 124.74(16) . . ?
N3 Dy1 N2 62.20(15) . . ?
O5 Dy1 N2 61.21(15) . . ?
O6 Dy1 N2 103.14(15) . . ?
O1 Dy1 N7 111.44(14) . . ?
O4 Dy1 N7 62.54(15) . . ?
O3 Dy1 N7 120.91(15) . . ?
O2 Dy1 N7 72.88(14) . . ?
N6 Dy1 N7 62.18(16) . . ?
N3 Dy1 N7 125.23(15) . . ?
O5 Dy1 N7 103.14(15) . . ?
O6 Dy1 N7 61.22(14) . . ?
N2 Dy1 N7 163.88(16) . . ?
C18 N1 C19 123.4(6) . . ?
C18 N1 H1 118.3 . . ?
C19 N1 H1 118.3 . . ?
C17 N2 C11 119.9(5) . . ?
C17 N2 Dy1 119.4(4) . . ?
C11 N2 Dy1 119.4(4) . . ?
C6 N3 C10 117.9(5) . . ?
C6 N3 Dy1 119.6(4) . . ?
C10 N3 Dy1 121.5(4) . . ?
C5 N4 C4 124.8(5) . . ?
C5 N4 H4K 117.6 . . ?
C4 N4 H4K 117.6 . . ?
C40 N5 C41 122.4(6) . . ?
C40 N5 H5 118.8 . . ?
C41 N5 H5 118.8 . . ?
C39 N6 C35 119.2(5) . . ?
C39 N6 Dy1 118.3(4) . . ?
C35 N6 Dy1 122.3(4) . . ?
C28 N7 C36 119.2(5) . . ?
C28 N7 Dy1 119.4(4) . . ?
C36 N7 Dy1 120.6(4) . . ?
C27 N8 C26 122.6(6) . . ?
C27 N8 H8H 118.7 . . ?
C26 N8 H8H 118.7 . . ?
O7 N9 O6 121.6(5) . . ?
O7 N9 O5 121.8(5) . . ?
O6 N9 O5 116.6(5) . . ?
C18 O1 Dy1 126.1(4) . . ?
C5 O2 Dy1 122.1(4) . . ?
C40 O3 Dy1 118.0(4) . . ?
C27 O4 Dy1 124.9(4) . . ?
N9 O5 Dy1 97.3(3) . . ?
N9 O6 Dy1 96.2(3) . . ?
O8 Cl1 O11 117.1(8) . . ?
O8 Cl1 O10 107.6(5) . . ?
O11 Cl1 O10 106.4(4) . . ?
O8 Cl1 O9 110.5(6) . . ?
O11 Cl1 O9 105.4(4) . . ?
O10 Cl1 O9 109.6(4) . . ?
O14 Cl2 O12 111.9(6) . . ?
O14 Cl2 O15 109.5(5) . . ?
O12 Cl2 O15 107.6(5) . . ?
O14 Cl2 O13 107.3(5) . . ?
O12 Cl2 O13 111.9(6) . . ?
O15 Cl2 O13 108.7(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 111.9(6) . . ?
C1 C2 H2G 109.2 . . ?
C3 C2 H2G 109.2 . . ?
C1 C2 H2H 109.2 . . ?
C3 C2 H2H 109.2 . . ?
H2G C2 H2H 107.9 . . ?
C2 C3 C4 116.2(5) . . ?
C2 C3 H3M 108.2 . . ?
C4 C3 H3M 108.2 . . ?
C2 C3 H3N 108.2 . . ?
C4 C3 H3N 108.2 . . ?
H3M C3 H3N 107.4 . . ?
N4 C4 C3 112.7(6) . . ?
N4 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
N4 C4 H4C 109.0 . . ?
C3 C4 H4C 109.0 . . ?
H4B C4 H4C 107.8 . . ?
O2 C5 N4 123.4(6) . . ?
O2 C5 C6 118.4(5) . . ?
N4 C5 C6 118.0(5) . . ?
N3 C6 C7 122.7(6) . . ?
N3 C6 C5 112.2(5) . . ?
C7 C6 C5 125.0(5) . . ?
C8 C7 C6 118.4(6) . . ?
C8 C7 H7A 120.8 . . ?
C6 C7 H7A 120.8 . . ?
C7 C8 C9 120.6(6) . . ?
C7 C8 H8U 119.7 . . ?
C9 C8 H8U 119.7 . . ?
C8 C9 C10 116.7(6) . . ?
C8 C9 C14 125.8(6) . . ?
C10 C9 C14 117.5(6) . . ?
N3 C10 C9 123.6(6) . . ?
N3 C10 C11 115.9(5) . . ?
C9 C10 C11 120.4(5) . . ?
N2 C11 C12 122.7(5) . . ?
N2 C11 C10 117.0(5) . . ?
C12 C11 C10 120.3(5) . . ?
C15 C12 C11 116.7(6) . . ?
C15 C12 C13 125.2(6) . . ?
C11 C12 C13 118.2(6) . . ?
C14 C13 C12 121.2(6) . . ?
C14 C13 H13D 119.4 . . ?
C12 C13 H13D 119.4 . . ?
C13 C14 C9 122.4(6) . . ?
C13 C14 H14O 118.8 . . ?
C9 C14 H14O 118.8 . . ?
C16 C15 C12 120.3(6) . . ?
C16 C15 H15 119.8 . . ?
C12 C15 H15 119.8 . . ?
C15 C16 C17 119.2(6) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
N2 C17 C16 121.3(6) . . ?
N2 C17 C18 112.9(5) . . ?
C16 C17 C18 125.8(5) . . ?
O1 C18 N1 123.0(6) . . ?
O1 C18 C17 117.8(5) . . ?
N1 C18 C17 119.1(6) . . ?
C20 C19 N1 110.3(7) . . ?
C20 C19 H19E 109.6 . . ?
N1 C19 H19E 109.6 . . ?
C20 C19 H19F 109.6 . . ?
N1 C19 H19F 109.6 . . ?
H19E C19 H19F 108.1 . . ?
C19 C20 C21 113.7(6) . . ?
C19 C20 H20K 108.8 . . ?
C21 C20 H20K 108.8 . . ?
C19 C20 H20L 108.8 . . ?
C21 C20 H20L 108.8 . . ?
H20K C20 H20L 107.7 . . ?
C20 C21 C22 115.7(7) . . ?
C20 C21 H21S 108.4 . . ?
C22 C21 H21S 108.4 . . ?
C20 C21 H21T 108.4 . . ?
C22 C21 H21T 108.4 . . ?
H21S C21 H21T 107.4 . . ?
C21 C22 H22P 109.5 . . ?
C21 C22 H22Q 109.5 . . ?
H22P C22 H22Q 109.5 . . ?
C21 C22 H22R 109.5 . . ?
H22P C22 H22R 109.5 . . ?
H22Q C22 H22R 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C23 108.2(9) . . ?
C25 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
C25 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C24 C25 C26 113.4(7) . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
N8 C26 C25 109.5(6) . . ?
N8 C26 H26I 109.8 . . ?
C25 C26 H26I 109.8 . . ?
N8 C26 H26J 109.8 . . ?
C25 C26 H26J 109.8 . . ?
H26I C26 H26J 108.2 . . ?
O4 C27 N8 123.6(6) . . ?
O4 C27 C28 118.0(5) . . ?
N8 C27 C28 118.3(5) . . ?
N7 C28 C29 121.9(6) . . ?
N7 C28 C27 112.5(5) . . ?
C29 C28 C27 125.5(6) . . ?
C30 C29 C28 118.5(6) . . ?
C30 C29 H29R 120.7 . . ?
C28 C29 H29R 120.7 . . ?
C31 C30 C29 120.3(6) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C36 117.2(6) . . ?
C30 C31 C32 124.9(6) . . ?
C36 C31 C32 117.9(6) . . ?
C33 C32 C31 121.3(6) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 121.4(6) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C37 C34 C35 117.5(5) . . ?
C37 C34 C33 124.1(6) . . ?
C35 C34 C33 118.4(6) . . ?
N6 C35 C34 122.6(6) . . ?
N6 C35 C36 117.1(5) . . ?
C34 C35 C36 120.3(5) . . ?
N7 C36 C31 122.9(6) . . ?
N7 C36 C35 116.5(5) . . ?
C31 C36 C35 120.6(5) . . ?
C38 C37 C34 119.8(6) . . ?
C38 C37 H37 120.1 . . ?
C34 C37 H37 120.1 . . ?
C37 C38 C39 119.7(6) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
N6 C39 C38 121.2(6) . . ?
N6 C39 C40 111.7(6) . . ?
C38 C39 C40 126.9(6) . . ?
O3 C40 N5 124.7(6) . . ?
O3 C40 C39 118.2(6) . . ?
N5 C40 C39 117.1(6) . . ?
C42 C41 N5 115.6(7) . . ?
C42 C41 H41V 108.4 . . ?
N5 C41 H41V 108.4 . . ?
C42 C41 H41W 108.4 . . ?
N5 C41 H41W 108.4 . . ?
H41V C41 H41W 107.4 . . ?
C41 C42 C43 112.2(8) . . ?
C41 C42 H42X 109.2 . . ?
C43 C42 H42X 109.2 . . ?
C41 C42 H42Y 109.2 . . ?
C43 C42 H42Y 109.2 . . ?
H42X C42 H42Y 107.9 . . ?
C42 C43 C44 112.9(9) . . ?
C42 C43 H43A 109.0 . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
C44 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H16C O16 H16D 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 N9 O5 Dy1 -179.8(5) . . . . ?
O6 N9 O5 Dy1 0.3(5) . . . . ?
O7 N9 O6 Dy1 179.8(5) . . . . ?
O5 N9 O6 Dy1 -0.2(5) . . . . ?
C1 C2 C3 C4 177.9(6) . . . . ?
C5 N4 C4 C3 -98.6(7) . . . . ?
C2 C3 C4 N4 63.7(8) . . . . ?
Dy1 O2 C5 N4 170.7(5) . . . . ?
Dy1 O2 C5 C6 -14.7(7) . . . . ?
C4 N4 C5 O2 2.3(10) . . . . ?
C4 N4 C5 C6 -172.3(6) . . . . ?
C10 N3 C6 C7 4.3(9) . . . . ?
Dy1 N3 C6 C7 -164.4(5) . . . . ?
C10 N3 C6 C5 -173.4(5) . . . . ?
Dy1 N3 C6 C5 18.0(7) . . . . ?
O2 C5 C6 N3 -2.8(8) . . . . ?
N4 C5 C6 N3 172.1(6) . . . . ?
O2 C5 C6 C7 179.7(6) . . . . ?
N4 C5 C6 C7 -5.4(10) . . . . ?
N3 C6 C7 C8 -1.8(10) . . . . ?
C5 C6 C7 C8 175.6(6) . . . . ?
C6 C7 C8 C9 -1.5(11) . . . . ?
C7 C8 C9 C10 2.0(11) . . . . ?
C7 C8 C9 C14 -176.9(7) . . . . ?
C6 N3 C10 C9 -3.7(10) . . . . ?
Dy1 N3 C10 C9 164.7(5) . . . . ?
C6 N3 C10 C11 173.4(6) . . . . ?
Dy1 N3 C10 C11 -18.2(8) . . . . ?
C8 C9 C10 N3 0.6(10) . . . . ?
C14 C9 C10 N3 179.6(6) . . . . ?
C8 C9 C10 C11 -176.4(6) . . . . ?
C14 C9 C10 C11 2.6(10) . . . . ?
C17 N2 C11 C12 0.0(10) . . . . ?
Dy1 N2 C11 C12 -166.4(5) . . . . ?
C17 N2 C11 C10 179.8(6) . . . . ?
Dy1 N2 C11 C10 13.4(7) . . . . ?
N3 C10 C11 N2 2.6(9) . . . . ?
C9 C10 C11 N2 179.8(6) . . . . ?
N3 C10 C11 C12 -177.6(6) . . . . ?
C9 C10 C11 C12 -0.4(10) . . . . ?
N2 C11 C12 C15 -1.8(9) . . . . ?
C10 C11 C12 C15 178.4(6) . . . . ?
N2 C11 C12 C13 178.2(6) . . . . ?
C10 C11 C12 C13 -1.6(9) . . . . ?
C15 C12 C13 C14 -178.8(7) . . . . ?
C11 C12 C13 C14 1.2(10) . . . . ?
C12 C13 C14 C9 1.1(11) . . . . ?
C8 C9 C14 C13 175.9(7) . . . . ?
C10 C9 C14 C13 -3.1(11) . . . . ?
C11 C12 C15 C16 1.7(9) . . . . ?
C13 C12 C15 C16 -178.3(6) . . . . ?
C12 C15 C16 C17 0.1(10) . . . . ?
C11 N2 C17 C16 2.0(10) . . . . ?
Dy1 N2 C17 C16 168.3(5) . . . . ?
C11 N2 C17 C18 -179.2(6) . . . . ?
Dy1 N2 C17 C18 -12.9(8) . . . . ?
C15 C16 C17 N2 -2.0(10) . . . . ?
C15 C16 C17 C18 179.4(7) . . . . ?
Dy1 O1 C18 N1 -175.7(5) . . . . ?
Dy1 O1 C18 C17 3.8(9) . . . . ?
C19 N1 C18 O1 -2.2(12) . . . . ?
C19 N1 C18 C17 178.2(7) . . . . ?
N2 C17 C18 O1 6.5(9) . . . . ?
C16 C17 C18 O1 -174.7(6) . . . . ?
N2 C17 C18 N1 -173.9(6) . . . . ?
C16 C17 C18 N1 4.8(11) . . . . ?
C18 N1 C19 C20 101.6(8) . . . . ?
N1 C19 C20 C21 -60.9(8) . . . . ?
C19 C20 C21 C22 -175.6(7) . . . . ?
C23 C24 C25 C26 174.3(8) . . . . ?
C27 N8 C26 C25 86.6(9) . . . . ?
C24 C25 C26 N8 169.2(8) . . . . ?
Dy1 O4 C27 N8 -160.0(5) . . . . ?
Dy1 O4 C27 C28 17.9(7) . . . . ?
C26 N8 C27 O4 7.2(10) . . . . ?
C26 N8 C27 C28 -170.7(6) . . . . ?
C36 N7 C28 C29 0.9(8) . . . . ?
Dy1 N7 C28 C29 170.2(4) . . . . ?
C36 N7 C28 C27 -176.2(5) . . . . ?
Dy1 N7 C28 C27 -6.9(6) . . . . ?
O4 C27 C28 N7 -6.0(7) . . . . ?
N8 C27 C28 N7 172.0(5) . . . . ?
O4 C27 C28 C29 176.9(5) . . . . ?
N8 C27 C28 C29 -5.0(9) . . . . ?
N7 C28 C29 C30 0.0(9) . . . . ?
C27 C28 C29 C30 176.8(5) . . . . ?
C28 C29 C30 C31 -0.9(9) . . . . ?
C29 C30 C31 C36 0.8(9) . . . . ?
C29 C30 C31 C32 -179.8(6) . . . . ?
C30 C31 C32 C33 -178.7(6) . . . . ?
C36 C31 C32 C33 0.7(8) . . . . ?
C31 C32 C33 C34 -1.0(9) . . . . ?
C32 C33 C34 C37 177.2(6) . . . . ?
C32 C33 C34 C35 -0.9(8) . . . . ?
C39 N6 C35 C34 -1.9(8) . . . . ?
Dy1 N6 C35 C34 173.3(4) . . . . ?
C39 N6 C35 C36 175.3(5) . . . . ?
Dy1 N6 C35 C36 -9.5(7) . . . . ?
C37 C34 C35 N6 2.0(8) . . . . ?
C33 C34 C35 N6 -179.8(5) . . . . ?
C37 C34 C35 C36 -175.2(5) . . . . ?
C33 C34 C35 C36 3.1(8) . . . . ?
C28 N7 C36 C31 -1.1(8) . . . . ?
Dy1 N7 C36 C31 -170.2(4) . . . . ?
C28 N7 C36 C35 178.2(5) . . . . ?
Dy1 N7 C36 C35 9.1(6) . . . . ?
C30 C31 C36 N7 0.2(8) . . . . ?
C32 C31 C36 N7 -179.3(5) . . . . ?
C30 C31 C36 C35 -179.1(5) . . . . ?
C32 C31 C36 C35 1.5(8) . . . . ?
N6 C35 C36 N7 0.0(7) . . . . ?
C34 C35 C36 N7 177.3(5) . . . . ?
N6 C35 C36 C31 179.3(5) . . . . ?
C34 C35 C36 C31 -3.4(8) . . . . ?
C35 C34 C37 C38 -1.0(8) . . . . ?
C33 C34 C37 C38 -179.2(5) . . . . ?
C34 C37 C38 C39 0.1(9) . . . . ?
C35 N6 C39 C38 0.9(8) . . . . ?
Dy1 N6 C39 C38 -174.4(4) . . . . ?
C35 N6 C39 C40 -175.1(5) . . . . ?
Dy1 N6 C39 C40 9.6(6) . . . . ?
C37 C38 C39 N6 -0.1(9) . . . . ?
C37 C38 C39 C40 175.3(5) . . . . ?
Dy1 O3 C40 N5 145.1(5) . . . . ?
Dy1 O3 C40 C39 -36.5(7) . . . . ?
C41 N5 C40 O3 3.0(10) . . . . ?
C41 N5 C40 C39 -175.5(6) . . . . ?
N6 C39 C40 O3 17.0(8) . . . . ?
C38 C39 C40 O3 -158.7(6) . . . . ?
N6 C39 C40 N5 -164.5(5) . . . . ?
C38 C39 C40 N5 19.8(9) . . . . ?
C40 N5 C41 C42 -96.3(9) . . . . ?
N5 C41 C42 C43 -62.6(10) . . . . ?
C41 C42 C43 C44 -171.7(9) . . . . ?

_refine_diff_density_max         2.915
_refine_diff_density_min         -2.835
_refine_diff_density_rms         0.197



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

data_Tb
_database_code_depnum_ccdc_archive 'CCDC 1898275'
loop_
_audit_author_name
_audit_author_address
'Jing xiang'
;yangtze university
China
;

_audit_update_record             
;
2019-02-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H58 Cl2 N9 O17 Tb'
_chemical_formula_weight         1226.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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                   11.1117(7)
_cell_length_b                   14.8294(7)
_cell_length_c                   17.0510(10)
_cell_angle_alpha                109.676(5)
_cell_angle_beta                 104.801(6)
_cell_angle_gamma                93.316(4)
_cell_volume                     2525.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    4758
_cell_measurement_theta_min      2.8620
_cell_measurement_theta_max      73.7020

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    8.551
_shelx_estimated_absorpt_T_min   0.548
_shelx_estimated_absorpt_T_max   0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.32132
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.2684
_diffrn_reflns_number            16754
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.878
_diffrn_reflns_theta_max         67.246
_diffrn_reflns_theta_full        67.246
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9058
_reflns_number_gt                7464
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1069P)²+9.3067P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9058
_refine_ls_number_parameters     673
_refine_ls_number_restraints     2010
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.2107
_refine_ls_wR_factor_gt          0.1965
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.018
_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
Tb1 Tb 0.88610(4) 0.74856(3) 0.70316(3) 0.02063(16) Uani 1 1 d . U . . .
Cl2 Cl 0.1999(2) 0.85478(17) 0.46019(16) 0.0434(5) Uani 1 1 d . U . . .
Cl1 Cl 0.1779(4) 0.3920(2) 0.8268(2) 0.0824(11) Uani 1 1 d . U . . .
N1 N 0.8699(7) 0.8761(5) 0.5054(4) 0.0315(15) Uani 1 1 d . U . . .
H1 H 0.8785 0.9356 0.5093 0.038 Uiso 1 1 calc R U . . .
N2 N 1.0032(6) 0.9110(5) 0.7256(4) 0.0228(12) Uani 1 1 d . U . . .
N3 N 1.0294(6) 0.8519(4) 0.8584(4) 0.0219(12) Uani 1 1 d . U . . .
N4 N 0.9736(7) 0.6786(5) 0.9514(5) 0.0325(15) Uani 1 1 d . U . . .
H4 H 1.0133 0.7119 1.0051 0.039 Uiso 1 1 calc R U . . .
N5 N 1.2108(6) 0.6008(5) 0.7578(5) 0.0266(13) Uani 1 1 d . U . . .
H5A H 1.2120 0.5405 0.7498 0.032 Uiso 1 1 calc R U . . .
N6 N 0.9063(6) 0.5787(4) 0.6161(4) 0.0204(12) Uani 1 1 d . U . . .
N7 N 0.7051(6) 0.6530(5) 0.5618(4) 0.0232(12) Uani 1 1 d . U . . .
N8 N 0.5268(7) 0.8470(5) 0.5864(5) 0.0324(15) Uani 1 1 d . U . . .
H8A H 0.4567 0.8180 0.5472 0.039 Uiso 1 1 calc R U . . .
N9 N 0.6816(6) 0.7502(5) 0.7854(4) 0.0243(13) Uani 1 1 d . U . . .
O1 O 0.9209(5) 0.7710(3) 0.5744(3) 0.0224(10) Uani 1 1 d . U . . .
O2 O 0.9283(5) 0.6716(4) 0.8114(4) 0.0247(11) Uani 1 1 d . U . . .
O3 O 1.0976(5) 0.7108(4) 0.7210(3) 0.0227(10) Uani 1 1 d . U . . .
O4 O 0.7251(5) 0.8361(4) 0.6528(3) 0.0231(10) Uani 1 1 d . U . . .
O5 O 0.7715(5) 0.8198(4) 0.8157(4) 0.0266(11) Uani 1 1 d . U . . .
O6 O 0.6835(5) 0.6788(4) 0.7202(3) 0.0261(11) Uani 1 1 d . U . . .
O7 O 0.5953(5) 0.7518(5) 0.8195(4) 0.0348(14) Uani 1 1 d . U . . .
O8 O 0.2733(15) 0.9145(10) 0.4369(9) 0.137(5) Uani 1 1 d . U . . .
O9 O 0.2722(11) 0.7951(8) 0.4824(10) 0.135(5) Uani 1 1 d . U . . .
O10 O 0.0887(9) 0.8005(7) 0.3922(6) 0.074(3) Uani 1 1 d . U . . .
O11 O 0.1607(13) 0.9258(12) 0.5208(9) 0.146(6) Uani 1 1 d . U . . .
O12 O 0.2290(9) 0.4107(6) 0.7637(5) 0.060(2) Uani 1 1 d . U . . .
O13 O 0.1586(14) 0.4761(8) 0.8884(9) 0.113(4) Uani 1 1 d . U . . .
O14 O 0.0600(19) 0.3284(13) 0.7819(11) 0.174(7) Uani 1 1 d . U . . .
O15 O 0.2487(16) 0.3359(9) 0.8657(9) 0.130(5) Uani 1 1 d . U . . .
O16 O 0.0610(11) 0.7602(8) 0.1383(6) 0.078(3) Uani 1 1 d . U . . .
H16 H 0.0402 0.7095 0.1444 0.117 Uiso 1 1 calc R U . . .
O17 O 0.2162(14) 0.5562(12) 0.2974(10) 0.149(5) Uani 1 1 d . U . . .
H17C H 0.1975 0.5452 0.3390 0.178 Uiso 1 1 d R U . . .
H17D H 0.1885 0.5050 0.2522 0.178 Uiso 1 1 d R U . . .
C1 C 0.4527(12) 0.7695(10) 0.2829(8) 0.062(3) Uani 1 1 d . U . . .
H1A H 0.4234 0.7881 0.3336 0.093 Uiso 1 1 calc R U . . .
H1B H 0.3989 0.7123 0.2391 0.093 Uiso 1 1 calc R U . . .
H1C H 0.4510 0.8212 0.2609 0.093 Uiso 1 1 calc R U . . .
C2 C 0.5865(10) 0.7487(8) 0.3071(7) 0.050(2) Uani 1 1 d . U . . .
H2A H 0.5856 0.6881 0.3171 0.059 Uiso 1 1 calc R U . . .
H2B H 0.6215 0.7418 0.2592 0.059 Uiso 1 1 calc R U . . .
C3 C 0.6688(10) 0.8294(8) 0.3882(6) 0.045(2) Uani 1 1 d . U . . .
H3A H 0.6820 0.8873 0.3750 0.053 Uiso 1 1 calc R U . . .
H3B H 0.6260 0.8443 0.4330 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7950(9) 0.8017(6) 0.4223(6) 0.0352(18) Uani 1 1 d . U . . .
H4A H 0.7818 0.7405 0.4302 0.042 Uiso 1 1 calc R U . . .
H4B H 0.8413 0.7929 0.3798 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9240(8) 0.8556(6) 0.5740(5) 0.0263(15) Uani 1 1 d . U . . .
C6 C 0.9934(8) 0.9378(5) 0.6568(5) 0.0248(15) Uani 1 1 d . U . . .
C7 C 1.0442(8) 1.0285(6) 0.6640(6) 0.0316(17) Uani 1 1 d . U . . .
H7A H 1.0323 1.0449 0.6148 0.038 Uiso 1 1 calc R U . . .
C8 C 1.1124(9) 1.0946(6) 0.7445(6) 0.0329(17) Uani 1 1 d . U . . .
H8 H 1.1472 1.1559 0.7502 0.039 Uiso 1 1 calc R U . . .
C9 C 1.1287(8) 1.0683(6) 0.8172(6) 0.0292(16) Uani 1 1 d . U . . .
C10 C 1.2014(8) 1.1293(6) 0.9046(6) 0.0318(17) Uani 1 1 d . U . . .
H10 H 1.2403 1.1909 0.9143 0.038 Uiso 1 1 calc R U . . .
C11 C 1.1579(7) 1.0044(6) 0.9615(5) 0.0255(15) Uani 1 1 d . U . . .
C12 C 1.0843(7) 0.9434(6) 0.8763(5) 0.0244(14) Uani 1 1 d . U . . .
C13 C 1.0704(7) 0.9750(6) 0.8044(5) 0.0250(14) Uani 1 1 d . U . . .
C14 C 1.1707(8) 0.9679(6) 1.0274(5) 0.0302(17) Uani 1 1 d . U . . .
H14 H 1.2188 1.0053 1.0839 0.036 Uiso 1 1 calc R U . . .
C15 C 1.1109(8) 0.8749(6) 1.0084(5) 0.0293(16) Uani 1 1 d . U . . .
H15 H 1.1163 0.8501 1.0524 0.035 Uiso 1 1 calc R U . . .
C16 C 1.0423(7) 0.8189(6) 0.9222(5) 0.0238(14) Uani 1 1 d . U . . .
C17 C 0.9764(7) 0.7158(6) 0.8914(5) 0.0244(14) Uani 1 1 d . U . . .
C18 C 0.9040(9) 0.5814(7) 0.9283(7) 0.042(2) Uani 1 1 d . U . . .
H18A H 0.9359 0.5567 0.9743 0.050 Uiso 1 1 calc R U . . .
H18B H 0.9164 0.5375 0.8751 0.050 Uiso 1 1 calc R U . . .
C19 C 0.7632(10) 0.5859(7) 0.9152(8) 0.047(2) Uani 1 1 d . U . . .
H19A H 0.7519 0.6324 0.9675 0.056 Uiso 1 1 calc R U . . .
H19B H 0.7313 0.6083 0.8677 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6887(11) 0.4892(9) 0.8954(9) 0.062(3) Uani 1 1 d . U . . .
H20A H 0.7197 0.4675 0.9434 0.074 Uiso 1 1 calc R U . . .
H20B H 0.7017 0.4425 0.8438 0.074 Uiso 1 1 calc R U . . .
C21 C 0.5487(13) 0.4920(10) 0.8804(12) 0.083(4) Uani 1 1 d . U . . .
H21A H 0.5337 0.5290 0.9343 0.125 Uiso 1 1 calc R U . . .
H21B H 0.5040 0.4271 0.8591 0.125 Uiso 1 1 calc R U . . .
H21C H 0.5196 0.5217 0.8384 0.125 Uiso 1 1 calc R U . . .
C22 C 1.4515(11) 0.7684(9) 1.0720(7) 0.054(3) Uani 1 1 d . U . . .
H22A H 1.3802 0.7940 1.0881 0.081 Uiso 1 1 calc R U . . .
H22B H 1.5275 0.8115 1.1101 0.081 Uiso 1 1 calc R U . . .
H22C H 1.4542 0.7059 1.0769 0.081 Uiso 1 1 calc R U . . .
C23 C 1.4398(9) 0.7586(7) 0.9801(7) 0.043(2) Uani 1 1 d . U . . .
H23A H 1.5153 0.7377 0.9659 0.051 Uiso 1 1 calc R U . . .
H23B H 1.4339 0.8216 0.9751 0.051 Uiso 1 1 calc R U . . .
C24 C 1.3243(9) 0.6860(7) 0.9144(6) 0.039(2) Uani 1 1 d . U . . .
H24A H 1.3272 0.6240 0.9219 0.047 Uiso 1 1 calc R U . . .
H24B H 1.2483 0.7090 0.9260 0.047 Uiso 1 1 calc R U . . .
C25 C 1.3187(8) 0.6721(7) 0.8215(6) 0.0348(18) Uani 1 1 d . U . . .
H25A H 1.3136 0.7338 0.8138 0.042 Uiso 1 1 calc R U . . .
H25B H 1.3959 0.6510 0.8106 0.042 Uiso 1 1 calc R U . . .
C26 C 1.1118(7) 0.6250(6) 0.7122(5) 0.0238(14) Uani 1 1 d . U . . .
C27 C 1.0116(7) 0.5453(5) 0.6431(5) 0.0229(14) Uani 1 1 d . U . . .
C28 C 1.0294(8) 0.4493(6) 0.6014(6) 0.0275(16) Uani 1 1 d . U . . .
H28 H 1.1044 0.4281 0.6214 0.033 Uiso 1 1 calc R U . . .
C29 C 0.9355(8) 0.3878(6) 0.5316(6) 0.0294(16) Uani 1 1 d . U . . .
H29 H 0.9442 0.3236 0.5051 0.035 Uiso 1 1 calc R U . . .
C30 C 0.8242(8) 0.4229(6) 0.4997(5) 0.0255(15) Uani 1 1 d . U . . .
C31 C 0.8152(7) 0.5193(5) 0.5457(5) 0.0206(13) Uani 1 1 d . U . . .
C32 C 0.7066(7) 0.5598(5) 0.5148(5) 0.0217(13) Uani 1 1 d . U . . .
C33 C 0.6101(8) 0.5042(6) 0.4384(5) 0.0257(15) Uani 1 1 d . U . . .
C34 C 0.6231(8) 0.4061(6) 0.3929(5) 0.0269(16) Uani 1 1 d . U . . .
H34 H 0.5606 0.3686 0.3421 0.032 Uiso 1 1 calc R U . . .
C35 C 0.7239(8) 0.3669(6) 0.4222(5) 0.0285(16) Uani 1 1 d . U . . .
H35 H 0.7286 0.3027 0.3919 0.034 Uiso 1 1 calc R U . . .
C36 C 0.5087(8) 0.5501(7) 0.4120(5) 0.0314(17) Uani 1 1 d . U . . .
H36 H 0.4430 0.5165 0.3618 0.038 Uiso 1 1 calc R U . . .
C37 C 0.5068(8) 0.6440(6) 0.4603(5) 0.0286(15) Uani 1 1 d . U . . .
H37 H 0.4397 0.6747 0.4432 0.034 Uiso 1 1 calc R U . . .
C38 C 0.6059(8) 0.6941(6) 0.5354(5) 0.0244(14) Uani 1 1 d . U . . .
C39 C 0.6224(8) 0.7990(6) 0.5958(5) 0.0253(14) Uani 1 1 d . U . . .
C40 C 0.5379(9) 0.9502(6) 0.6425(6) 0.039(2) Uani 1 1 d . U . . .
H40A H 0.4692 0.9779 0.6160 0.047 Uiso 1 1 calc R U . . .
H40B H 0.6163 0.9855 0.6455 0.047 Uiso 1 1 calc R U . . .
C41 C 0.5352(9) 0.9635(7) 0.7351(6) 0.0370(19) Uani 1 1 d . U . . .
H41A H 0.6026 0.9339 0.7605 0.044 Uiso 1 1 calc R U . . .
H41B H 0.5527 1.0323 0.7698 0.044 Uiso 1 1 calc R U . . .
C42 C 0.4139(10) 0.9216(8) 0.7418(7) 0.049(2) Uani 1 1 d . U . . .
H42A H 0.3981 0.8522 0.7096 0.058 Uiso 1 1 calc R U . . .
H42B H 0.3458 0.9492 0.7145 0.058 Uiso 1 1 calc R U . . .
C43 C 0.4129(11) 0.9397(7) 0.8337(7) 0.050(3) Uani 1 1 d . U . . .
H43A H 0.4764 0.9089 0.8600 0.075 Uiso 1 1 calc R U . . .
H43B H 0.3317 0.9136 0.8335 0.075 Uiso 1 1 calc R U . . .
H43C H 0.4300 1.0083 0.8664 0.075 Uiso 1 1 calc R U . . .
C44 C 0.1635(16) 0.8162(17) 0.2093(10) 0.111(6) Uani 1 1 d . U . . .
H44A H 0.1668 0.8831 0.2153 0.166 Uiso 1 1 calc R U . . .
H44B H 0.2402 0.7946 0.1998 0.166 Uiso 1 1 calc R U . . .
H44C H 0.1538 0.8092 0.2614 0.166 Uiso 1 1 calc R U . . .
C45 C 1.2148(8) 1.0999(6) 0.9722(6) 0.0294(16) Uani 1 1 d . U . . .
H45 H 1.2619 1.1420 1.0274 0.035 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O3 2.415(5) . Y
Tb1 O4 2.421(5) . Y
Tb1 O2 2.443(5) . Y
Tb1 O1 2.447(5) . Y
Tb1 N6 2.513(6) . Y
Tb1 N2 2.531(6) . Y
Tb1 O5 2.541(5) . Y
Tb1 O6 2.548(5) . Y
Tb1 N3 2.593(6) . Y
Tb1 N7 2.599(7) . Y
Tb1 N9 2.957(6) . ?
Cl2 O9 1.313(9) . ?
Cl2 O11 1.384(13) . ?
Cl2 O8 1.389(11) . ?
Cl2 O10 1.430(9) . ?
Cl1 O15 1.391(12) . ?
Cl1 O13 1.403(11) . ?
Cl1 O14 1.432(16) . ?
Cl1 O12 1.432(8) . ?
N1 C5 1.312(10) . ?
N1 C4 1.468(11) . ?
N2 C6 1.341(10) . ?
N2 C13 1.346(10) . ?
N3 C16 1.316(10) . ?
N3 C12 1.354(10) . ?
N4 C17 1.323(10) . ?
N4 C18 1.471(11) . ?
N5 C26 1.319(10) . ?
N5 C25 1.467(11) . ?
N6 C27 1.331(10) . ?
N6 C31 1.343(10) . ?
N7 C38 1.340(10) . ?
N7 C32 1.349(10) . ?
N8 C39 1.319(10) . ?
N8 C40 1.485(11) . ?
N9 O7 1.238(9) . ?
N9 O6 1.257(8) . ?
N9 O5 1.261(9) . ?
O1 C5 1.256(9) . ?
O2 C17 1.248(10) . ?
O3 C26 1.253(9) . ?
O4 C39 1.244(10) . ?
O16 C44 1.401(18) . ?
C1 C2 1.517(16) . ?
C2 C3 1.514(14) . ?
C3 C4 1.512(13) . ?
C5 C6 1.500(11) . ?
C6 C7 1.382(11) . ?
C7 C8 1.376(12) . ?
C8 C9 1.394(12) . ?
C9 C13 1.414(11) . ?
C9 C10 1.443(12) . ?
C10 C45 1.340(12) . ?
C11 C14 1.382(12) . ?
C11 C12 1.421(11) . ?
C11 C45 1.451(11) . ?
C12 C13 1.431(11) . ?
C14 C15 1.391(12) . ?
C15 C16 1.402(11) . ?
C16 C17 1.511(11) . ?
C18 C19 1.531(14) . ?
C19 C20 1.499(15) . ?
C20 C21 1.516(18) . ?
C22 C23 1.496(14) . ?
C23 C24 1.535(13) . ?
C24 C25 1.512(13) . ?
C26 C27 1.505(11) . ?
C27 C28 1.413(11) . ?
C28 C29 1.365(12) . ?
C29 C30 1.420(12) . ?
C30 C31 1.404(11) . ?
C30 C35 1.442(11) . ?
C31 C32 1.438(11) . ?
C32 C33 1.409(11) . ?
C33 C36 1.404(12) . ?
C33 C34 1.436(11) . ?
C34 C35 1.352(12) . ?
C36 C37 1.363(12) . ?
C37 C38 1.396(12) . ?
C38 C39 1.519(11) . ?
C40 C41 1.533(13) . ?
C41 C42 1.497(14) . ?
C42 C43 1.502(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Tb1 O4 150.11(17) . . ?
O3 Tb1 O2 72.31(18) . . Y
O4 Tb1 O2 135.95(18) . . Y
O3 Tb1 O1 81.61(18) . . ?
O4 Tb1 O1 72.62(17) . . ?
O2 Tb1 O1 150.51(18) . . ?
O3 Tb1 N6 63.71(19) . . ?
O4 Tb1 N6 123.8(2) . . ?
O2 Tb1 N6 76.94(19) . . ?
O1 Tb1 N6 79.34(17) . . ?
O3 Tb1 N2 80.25(19) . . ?
O4 Tb1 N2 74.74(19) . . ?
O2 Tb1 N2 123.6(2) . . ?
O1 Tb1 N2 62.96(19) . . ?
N6 Tb1 N2 131.1(2) . . ?
O3 Tb1 O5 130.49(18) . . ?
O4 Tb1 O5 68.34(18) . . ?
O2 Tb1 O5 70.45(18) . . ?
O1 Tb1 O5 138.93(17) . . ?
N6 Tb1 O5 133.97(18) . . ?
N2 Tb1 O5 94.33(19) . . ?
O3 Tb1 O6 135.57(17) . . ?
O4 Tb1 O6 73.93(18) . . ?
O2 Tb1 O6 68.07(18) . . ?
O1 Tb1 O6 128.44(18) . . ?
N6 Tb1 O6 88.09(18) . . ?
N2 Tb1 O6 139.45(19) . . ?
O5 Tb1 O6 50.07(17) . . ?
O3 Tb1 N3 69.81(19) . . ?
O4 Tb1 N3 110.98(18) . . ?
O2 Tb1 N3 62.32(19) . . ?
O1 Tb1 N3 121.13(19) . . ?
N6 Tb1 N3 125.2(2) . . ?
N2 Tb1 N3 62.2(2) . . ?
O5 Tb1 N3 64.51(19) . . ?
O6 Tb1 N3 106.98(19) . . ?
O3 Tb1 N7 121.13(19) . . ?
O4 Tb1 N7 62.19(19) . . ?
O2 Tb1 N7 114.96(19) . . ?
O1 Tb1 N7 67.39(18) . . ?
N6 Tb1 N7 62.2(2) . . ?
N2 Tb1 N7 121.4(2) . . ?
O5 Tb1 N7 103.73(19) . . ?
O6 Tb1 N7 62.59(18) . . ?
N3 Tb1 N7 168.25(19) . . ?
O3 Tb1 N9 139.23(18) . . ?
O4 Tb1 N9 68.70(18) . . ?
O2 Tb1 N9 67.41(18) . . ?
O1 Tb1 N9 138.97(18) . . ?
N6 Tb1 N9 111.51(19) . . ?
N2 Tb1 N9 117.31(19) . . ?
O5 Tb1 N9 25.08(18) . . ?
O6 Tb1 N9 25.00(17) . . ?
N3 Tb1 N9 85.88(19) . . ?
N7 Tb1 N9 82.66(19) . . ?
O9 Cl2 O11 121.8(11) . . ?
O9 Cl2 O8 106.2(10) . . ?
O11 Cl2 O8 98.6(10) . . ?
O9 Cl2 O10 109.6(6) . . ?
O11 Cl2 O10 106.6(7) . . ?
O8 Cl2 O10 113.9(7) . . ?
O15 Cl1 O13 112.1(9) . . ?
O15 Cl1 O14 101.6(11) . . ?
O13 Cl1 O14 109.0(11) . . ?
O15 Cl1 O12 111.4(7) . . ?
O13 Cl1 O12 113.5(6) . . ?
O14 Cl1 O12 108.5(8) . . ?
C5 N1 C4 122.8(7) . . ?
C6 N2 C13 117.5(7) . . ?
C6 N2 Tb1 119.2(5) . . ?
C13 N2 Tb1 123.2(5) . . ?
C16 N3 C12 119.0(7) . . ?
C16 N3 Tb1 120.4(5) . . ?
C12 N3 Tb1 120.4(5) . . ?
C17 N4 C18 121.3(8) . . ?
C26 N5 C25 122.9(7) . . ?
C27 N6 C31 118.6(6) . . ?
C27 N6 Tb1 117.9(5) . . ?
C31 N6 Tb1 123.5(5) . . ?
C38 N7 C32 118.3(7) . . ?
C38 N7 Tb1 120.9(5) . . ?
C32 N7 Tb1 120.8(5) . . ?
C39 N8 C40 121.1(8) . . ?
O7 N9 O6 121.3(7) . . ?
O7 N9 O5 121.1(7) . . ?
O6 N9 O5 117.6(6) . . ?
O7 N9 Tb1 179.1(6) . . ?
O6 N9 Tb1 59.0(4) . . ?
O5 N9 Tb1 58.7(4) . . ?
C5 O1 Tb1 116.4(5) . . ?
C17 O2 Tb1 124.7(5) . . ?
C26 O3 Tb1 117.4(5) . . ?
C39 O4 Tb1 125.8(5) . . ?
N9 O5 Tb1 96.3(4) . . ?
N9 O6 Tb1 96.0(4) . . ?
C3 C2 C1 111.2(9) . . ?
C4 C3 C2 111.7(8) . . ?
N1 C4 C3 111.6(8) . . ?
O1 C5 N1 123.7(8) . . ?
O1 C5 C6 117.9(7) . . ?
N1 C5 C6 118.3(7) . . ?
N2 C6 C7 123.1(8) . . ?
N2 C6 C5 110.4(6) . . ?
C7 C6 C5 126.4(7) . . ?
C8 C7 C6 119.6(8) . . ?
C7 C8 C9 119.0(8) . . ?
C8 C9 C13 117.6(8) . . ?
C8 C9 C10 124.6(8) . . ?
C13 C9 C10 117.7(8) . . ?
C45 C10 C9 122.1(8) . . ?
C14 C11 C12 117.7(7) . . ?
C14 C11 C45 125.1(8) . . ?
C12 C11 C45 117.2(7) . . ?
N3 C12 C11 122.3(7) . . ?
N3 C12 C13 116.9(7) . . ?
C11 C12 C13 120.7(7) . . ?
N2 C13 C9 123.0(7) . . ?
N2 C13 C12 116.6(7) . . ?
C9 C13 C12 120.4(7) . . ?
C11 C14 C15 119.4(8) . . ?
C14 C15 C16 119.1(7) . . ?
N3 C16 C15 122.5(7) . . ?
N3 C16 C17 112.5(7) . . ?
C15 C16 C17 125.0(7) . . ?
O2 C17 N4 124.5(8) . . ?
O2 C17 C16 118.1(7) . . ?
N4 C17 C16 117.4(7) . . ?
N4 C18 C19 110.1(8) . . ?
C20 C19 C18 112.2(9) . . ?
C19 C20 C21 112.8(10) . . ?
C22 C23 C24 112.6(9) . . ?
C25 C24 C23 111.9(8) . . ?
N5 C25 C24 112.6(7) . . ?
O3 C26 N5 124.0(8) . . ?
O3 C26 C27 117.6(7) . . ?
N5 C26 C27 118.4(7) . . ?
N6 C27 C28 122.3(7) . . ?
N6 C27 C26 111.7(6) . . ?
C28 C27 C26 125.4(7) . . ?
C29 C28 C27 119.3(8) . . ?
C28 C29 C30 119.4(7) . . ?
C31 C30 C29 116.9(7) . . ?
C31 C30 C35 119.0(7) . . ?
C29 C30 C35 124.0(7) . . ?
N6 C31 C30 123.4(7) . . ?
N6 C31 C32 117.1(7) . . ?
C30 C31 C32 119.4(7) . . ?
N7 C32 C33 123.1(7) . . ?
N7 C32 C31 116.1(7) . . ?
C33 C32 C31 120.8(7) . . ?
C36 C33 C32 117.0(7) . . ?
C36 C33 C34 124.9(8) . . ?
C32 C33 C34 118.1(7) . . ?
C35 C34 C33 121.6(8) . . ?
C34 C35 C30 121.1(7) . . ?
C37 C36 C33 119.7(8) . . ?
C36 C37 C38 119.8(8) . . ?
N7 C38 C37 122.0(7) . . ?
N7 C38 C39 110.4(7) . . ?
C37 C38 C39 127.5(7) . . ?
O4 C39 N8 122.5(8) . . ?
O4 C39 C38 118.9(7) . . ?
N8 C39 C38 118.6(7) . . ?
N8 C40 C41 113.0(7) . . ?
C42 C41 C40 115.2(8) . . ?
C41 C42 C43 113.7(9) . . ?
C10 C45 C11 121.8(8) . . ?

_refine_diff_density_max         2.205
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.158



####################################################################### 
# 
# 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_2017_17
_database_code_depnum_ccdc_archive 'CCDC 1898274'
loop_
_audit_author_name
_audit_author_address
'Jing xiang'
;yangtze university
China
;
_audit_update_record             
;
2019-02-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H56 Cl2 N9 O16 Sm'
_chemical_formula_weight         1200.23

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'
Sm Sm -0.1638 3.4418 '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                   11.0699(3)
_cell_length_b                   14.8478(5)
_cell_length_c                   17.1169(6)
_cell_angle_alpha                109.272(3)
_cell_angle_beta                 104.997(3)
_cell_angle_gamma                93.227(2)
_cell_volume                     2534.12(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    10751
_cell_measurement_theta_min      3.7130
_cell_measurement_theta_max      29.1210

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             1226
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.342
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_T_min  0.81634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.2684
_diffrn_reflns_number            21233
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.408
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8923
_reflns_number_gt                8058
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0951P)²+17.7752P] 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         8923
_refine_ls_number_parameters     664
_refine_ls_number_restraints     1980
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1655
_refine_ls_wR_factor_gt          0.1576
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      0.959
_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
Sm1 Sm 0.88815(3) 0.74798(2) 0.70495(2) 0.01486(13) Uani 1 1 d . U . . .
Cl1 Cl 0.19851(16) 0.85415(13) 0.45987(11) 0.0329(4) Uani 1 1 d . U . . .
Cl2 Cl 0.1722(3) 0.38882(17) 0.82366(16) 0.0714(8) Uani 1 1 d . U . . .
O1 O 0.9324(4) 0.6731(3) 0.8178(3) 0.0194(8) Uani 1 1 d . U . . .
O5 O 0.7716(4) 0.8193(3) 0.8175(3) 0.0205(9) Uani 1 1 d . U . . .
O4 O 0.7241(4) 0.8358(3) 0.6525(3) 0.0192(8) Uani 1 1 d . U . . .
O3 O 1.1021(4) 0.7067(3) 0.7222(3) 0.0183(8) Uani 1 1 d . U . . .
O6 O 0.6836(4) 0.6784(3) 0.7221(3) 0.0200(9) Uani 1 1 d . U . . .
O2 O 0.9239(4) 0.7729(3) 0.5759(3) 0.0185(8) Uani 1 1 d . U . . .
O7 O 0.5948(4) 0.7511(4) 0.8206(3) 0.0277(10) Uani 1 1 d . U . . .
N2 N 1.0334(4) 0.8541(3) 0.8604(3) 0.0162(10) Uani 1 1 d . U . . .
N7 N 0.7046(4) 0.6528(3) 0.5623(3) 0.0168(10) Uani 1 1 d . U . . .
N9 N 0.6804(5) 0.7495(4) 0.7877(3) 0.0195(11) Uani 1 1 d . U . . .
N1 N 0.9753(5) 0.6850(4) 0.9580(3) 0.0231(11) Uani 1 1 d . U . . .
H2 H 1.0137 0.7199 1.0111 0.028 Uiso 1 1 calc R U . . .
N6 N 0.9083(4) 0.5776(3) 0.6160(3) 0.0154(9) Uani 1 1 d . U . . .
N3 N 1.0082(4) 0.9124(3) 0.7268(3) 0.0165(10) Uani 1 1 d . U . . .
C32 C 0.7063(5) 0.5605(4) 0.5158(4) 0.0165(11) Uani 1 1 d . U . . .
C31 C 0.6107(6) 0.5062(4) 0.4395(4) 0.0182(12) Uani 1 1 d . U . . .
N8 N 0.5241(5) 0.8453(4) 0.5868(3) 0.0226(11) Uani 1 1 d . U . . .
H5 H 0.4540 0.8163 0.5476 0.027 Uiso 1 1 calc R U . . .
C12 C 1.1627(5) 1.0059(4) 0.9605(4) 0.0181(12) Uani 1 1 d . U . . .
N5 N 1.2135(5) 0.5951(4) 0.7557(3) 0.0207(11) Uani 1 1 d . U . . .
H4 H 1.2142 0.5346 0.7467 0.025 Uiso 1 1 calc R U . . .
N4 N 0.8693(5) 0.8777(4) 0.5075(3) 0.0221(11) Uani 1 1 d . U . . .
H3 H 0.8761 0.9372 0.5118 0.027 Uiso 1 1 calc R U . . .
C33 C 0.8156(5) 0.5189(4) 0.5457(4) 0.0161(11) Uani 1 1 d . U . . .
C39 C 1.0136(5) 0.5430(4) 0.6422(4) 0.0161(11) Uani 1 1 d . U . . .
C40 C 1.1150(5) 0.6211(4) 0.7121(4) 0.0165(11) Uani 1 1 d . U . . .
C5 C 0.9256(5) 0.8563(4) 0.5750(4) 0.0176(12) Uani 1 1 d . U . . .
C13 C 1.2200(6) 1.1007(4) 0.9718(4) 0.0217(13) Uani 1 1 d . U . . .
H15 H 1.2673 1.1423 1.0267 0.026 Uiso 1 1 calc R U . . .
C17 C 1.0455(5) 0.8220(4) 0.9254(4) 0.0176(11) Uani 1 1 d . U . . .
C34 C 0.8244(6) 0.4233(4) 0.4998(4) 0.0189(12) Uani 1 1 d . U . . .
C36 C 0.6234(6) 0.4083(5) 0.3936(4) 0.0218(13) Uani 1 1 d . U . . .
H18 H 0.5607 0.3716 0.3429 0.026 Uiso 1 1 calc R U . . .
C27 C 0.6205(6) 0.7975(4) 0.5964(4) 0.0189(11) Uani 1 1 d . U . . .
C11 C 1.0895(5) 0.9441(4) 0.8771(4) 0.0163(11) Uani 1 1 d . U . . .
C29 C 0.5053(6) 0.6458(5) 0.4621(4) 0.0223(12) Uani 1 1 d . U . . .
H21 H 0.4378 0.6769 0.4459 0.027 Uiso 1 1 calc R U . . .
C10 C 1.0756(5) 0.9758(4) 0.8045(4) 0.0171(11) Uani 1 1 d . U . . .
C35 C 0.7241(6) 0.3690(4) 0.4227(4) 0.0210(12) Uani 1 1 d . U . . .
H23 H 0.7288 0.3053 0.3922 0.025 Uiso 1 1 calc R U . . .
O13 O 0.2270(6) 0.4060(4) 0.7626(4) 0.0474(14) Uani 1 1 d . U . . .
C7 C 1.0483(6) 1.0288(4) 0.6643(4) 0.0223(12) Uani 1 1 d . U . . .
H25 H 1.0364 1.0452 0.6152 0.027 Uiso 1 1 calc R U . . .
C9 C 1.1335(6) 1.0676(4) 0.8171(4) 0.0197(12) Uani 1 1 d . U . . .
C6 C 0.9962(5) 0.9377(4) 0.6580(4) 0.0180(12) Uani 1 1 d . U . . .
C18 C 0.9791(5) 0.7198(4) 0.8966(4) 0.0188(12) Uani 1 1 d . U . . .
C28 C 0.6068(6) 0.6940(4) 0.5370(4) 0.0181(11) Uani 1 1 d . U . . .
C15 C 1.1727(6) 0.9708(5) 1.0281(4) 0.0232(13) Uani 1 1 d . U . . .
H30 H 1.2189 1.0092 1.0844 0.028 Uiso 1 1 calc R U . . .
O17 O 0.0651(7) 0.7692(5) 0.1420(4) 0.0537(16) Uani 1 1 d . U . . .
H17 H 0.0524 0.7187 0.1504 0.080 Uiso 1 1 calc R U . . .
C37 C 0.9355(6) 0.3878(4) 0.5306(4) 0.0223(13) Uani 1 1 d . U . . .
H32 H 0.9445 0.3242 0.5029 0.027 Uiso 1 1 calc R U . . .
C30 C 0.5075(6) 0.5512(5) 0.4129(4) 0.0222(13) Uani 1 1 d . U . . .
H33 H 0.4416 0.5179 0.3629 0.027 Uiso 1 1 calc R U . . .
C8 C 1.1170(6) 1.0933(5) 0.7440(4) 0.0236(13) Uani 1 1 d . U . . .
H34 H 1.1526 1.1541 0.7494 0.028 Uiso 1 1 calc R U . . .
C14 C 1.2058(6) 1.1299(4) 0.9038(4) 0.0225(13) Uani 1 1 d . U . . .
H35 H 1.2433 1.1915 0.9128 0.027 Uiso 1 1 calc R U . . .
C16 C 1.1141(6) 0.8794(5) 1.0112(4) 0.0245(13) Uani 1 1 d . U . . .
H36 H 1.1196 0.8558 1.0558 0.029 Uiso 1 1 calc R U . . .
C41 C 1.3227(6) 0.6647(5) 0.8192(4) 0.0251(13) Uani 1 1 d . U . . .
H37A H 1.3227 0.7249 0.8084 0.030 Uiso 1 1 calc R U . . .
H37B H 1.3998 0.6401 0.8115 0.030 Uiso 1 1 calc R U . . .
C38 C 1.0306(6) 0.4476(4) 0.6017(4) 0.0215(12) Uani 1 1 d . U . . .
H38 H 1.1046 0.4252 0.6225 0.026 Uiso 1 1 calc R U . . .
C4 C 0.7953(6) 0.8038(5) 0.4248(4) 0.0264(14) Uani 1 1 d . U . . .
H39A H 0.7823 0.7426 0.4327 0.032 Uiso 1 1 calc R U . . .
H39B H 0.8420 0.7956 0.3828 0.032 Uiso 1 1 calc R U . . .
C42 C 1.3231(6) 0.6849(5) 0.9120(4) 0.0282(14) Uani 1 1 d . U . . .
H40A H 1.3205 0.6245 0.9224 0.034 Uiso 1 1 calc R U . . .
H40B H 1.2474 0.7115 0.9204 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5336(6) 0.9469(5) 0.6414(4) 0.0268(14) Uani 1 1 d . U . . .
H41A H 0.4637 0.9739 0.6148 0.032 Uiso 1 1 calc R U . . .
H41B H 0.6116 0.9828 0.6441 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5318(6) 0.9598(5) 0.7328(4) 0.0290(14) Uani 1 1 d . U . . .
H42A H 0.6010 0.9316 0.7585 0.035 Uiso 1 1 calc R U . . .
H42B H 0.5473 1.0284 0.7665 0.035 Uiso 1 1 calc R U . . .
C19 C 0.9079(7) 0.5889(5) 0.9383(5) 0.0296(14) Uani 1 1 d . U . . .
H43A H 0.9391 0.5679 0.9868 0.035 Uiso 1 1 calc R U . . .
H43B H 0.9247 0.5436 0.8881 0.035 Uiso 1 1 calc R U . . .
C43 C 1.4385(7) 0.7546(5) 0.9773(5) 0.0332(16) Uani 1 1 d . U . . .
H44A H 1.5141 0.7291 0.9670 0.040 Uiso 1 1 calc R U . . .
H44B H 1.4391 0.8157 0.9680 0.040 Uiso 1 1 calc R U . . .
O10 O 0.0863(6) 0.8008(5) 0.3931(4) 0.0630(19) Uani 1 1 d . U . . .
C20 C 0.7665(7) 0.5882(5) 0.9204(5) 0.0338(15) Uani 1 1 d . U . . .
H46A H 0.7353 0.6078 0.8710 0.041 Uiso 1 1 calc R U . . .
H46B H 0.7501 0.6350 0.9700 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6691(7) 0.8314(6) 0.3908(4) 0.0339(16) Uani 1 1 d . U . . .
H47A H 0.6821 0.8896 0.3782 0.041 Uiso 1 1 calc R U . . .
H47B H 0.6255 0.8451 0.4348 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4103(7) 0.9158(6) 0.7400(5) 0.0379(17) Uani 1 1 d . U . . .
H48A H 0.3405 0.9424 0.7127 0.045 Uiso 1 1 calc R U . . .
H48B H 0.3961 0.8468 0.7081 0.045 Uiso 1 1 calc R U . . .
C2 C 0.5866(7) 0.7503(6) 0.3084(5) 0.0394(18) Uani 1 1 d . U . . .
H49A H 0.6229 0.7443 0.2613 0.047 Uiso 1 1 calc R U . . .
H49B H 0.5857 0.6896 0.3181 0.047 Uiso 1 1 calc R U . . .
C44 C 1.4438(8) 0.7727(6) 1.0697(5) 0.0414(18) Uani 1 1 d . U . . .
H50A H 1.3693 0.7980 1.0806 0.062 Uiso 1 1 calc R U . . .
H50B H 1.5176 0.8185 1.1074 0.062 Uiso 1 1 calc R U . . .
H50C H 1.4477 0.7133 1.0804 0.062 Uiso 1 1 calc R U . . .
C23 C 0.4094(8) 0.9325(6) 0.8315(6) 0.0427(19) Uani 1 1 d . U . . .
H51A H 0.4891 0.9225 0.8637 0.064 Uiso 1 1 calc R U . . .
H51B H 0.3424 0.8881 0.8309 0.064 Uiso 1 1 calc R U . . .
H51C H 0.3961 0.9975 0.8581 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6945(7) 0.4899(6) 0.9021(6) 0.0430(19) Uani 1 1 d . U . . .
H52A H 0.7255 0.4703 0.9515 0.052 Uiso 1 1 calc R U . . .
H52B H 0.7110 0.4430 0.8525 0.052 Uiso 1 1 calc R U . . .
C1 C 0.4548(8) 0.7704(7) 0.2835(5) 0.049(2) Uani 1 1 d . U . . .
H53A H 0.4175 0.7737 0.3290 0.073 Uiso 1 1 calc R U . . .
H53B H 0.4060 0.7195 0.2311 0.073 Uiso 1 1 calc R U . . .
H53C H 0.4557 0.8308 0.2744 0.073 Uiso 1 1 calc R U . . .
O9 O 0.2657(8) 0.7963(6) 0.4893(8) 0.130(4) Uani 1 1 d . U . . .
O12 O 0.1588(9) 0.4747(6) 0.8839(6) 0.087(2) Uani 1 1 d . U . . .
O8 O 0.1561(9) 0.9316(7) 0.5169(7) 0.103(3) Uani 1 1 d . U . . .
C22 C 0.5527(9) 0.4893(7) 0.8838(8) 0.062(3) Uani 1 1 d . U . . .
H57A H 0.5352 0.5312 0.9345 0.093 Uiso 1 1 calc R U . . .
H57B H 0.5111 0.4248 0.8688 0.093 Uiso 1 1 calc R U . . .
H57C H 0.5221 0.5115 0.8366 0.093 Uiso 1 1 calc R U . . .
O11 O 0.2748(12) 0.9143(7) 0.4384(6) 0.129(4) Uani 1 1 d . U . . .
O15 O 0.2438(14) 0.3340(6) 0.8648(6) 0.128(4) Uani 1 1 d . U . . .
C45 C 0.1671(11) 0.8332(12) 0.2118(7) 0.096(4) Uani 1 1 d . U . . .
H45A H 0.1483 0.8979 0.2260 0.145 Uiso 1 1 calc R U . . .
H45B H 0.2435 0.8303 0.1949 0.145 Uiso 1 1 calc R U . . .
H45C H 0.1783 0.8143 0.2614 0.145 Uiso 1 1 calc R U . . .
O14 O 0.0532(16) 0.3283(11) 0.7813(8) 0.184(6) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O3 2.449(4) . ?
Sm1 O4 2.449(4) . ?
Sm1 O2 2.479(4) . ?
Sm1 O1 2.489(4) . ?
Sm1 N6 2.543(5) . ?
Sm1 O6 2.562(4) . ?
Sm1 O5 2.567(4) . ?
Sm1 N3 2.576(5) . ?
Sm1 N2 2.624(5) . ?
Sm1 N7 2.631(5) . ?
Sm1 N9 2.994(5) . ?
Cl1 O9 1.307(7) . ?
Cl1 O11 1.392(9) . ?
Cl1 O10 1.426(6) . ?
Cl1 O8 1.433(9) . ?
Cl2 O12 1.394(8) . ?
Cl2 O15 1.396(10) . ?
Cl2 O14 1.418(13) . ?
Cl2 O13 1.419(6) . ?
O1 C18 1.245(7) . ?
O5 N9 1.273(7) . ?
O4 C27 1.248(7) . ?
O3 C40 1.247(7) . ?
O6 N9 1.272(6) . ?
O2 C5 1.242(7) . ?
O7 N9 1.220(7) . ?
N2 C17 1.328(8) . ?
N2 C11 1.346(8) . ?
N7 C28 1.320(8) . ?
N7 C32 1.343(8) . ?
N1 C18 1.325(8) . ?
N1 C19 1.462(8) . ?
N6 C39 1.331(8) . ?
N6 C33 1.353(7) . ?
N3 C6 1.328(8) . ?
N3 C10 1.339(7) . ?
C32 C31 1.403(8) . ?
C32 C33 1.441(8) . ?
C31 C30 1.406(9) . ?
C31 C36 1.441(9) . ?
N8 C27 1.319(8) . ?
N8 C26 1.471(8) . ?
C12 C15 1.401(9) . ?
C12 C11 1.410(8) . ?
C12 C13 1.442(9) . ?
N5 C40 1.308(8) . ?
N5 C41 1.467(8) . ?
N4 C5 1.310(8) . ?
N4 C4 1.467(8) . ?
C33 C34 1.400(8) . ?
C39 C38 1.404(8) . ?
C39 C40 1.510(8) . ?
C5 C6 1.509(8) . ?
C13 C14 1.346(9) . ?
C17 C16 1.408(8) . ?
C17 C18 1.510(8) . ?
C34 C37 1.410(9) . ?
C34 C35 1.436(8) . ?
C36 C35 1.345(9) . ?
C27 C28 1.510(8) . ?
C11 C10 1.445(9) . ?
C29 C30 1.384(9) . ?
C29 C28 1.406(9) . ?
C10 C9 1.398(8) . ?
C7 C8 1.369(9) . ?
C7 C6 1.399(9) . ?
C9 C8 1.397(9) . ?
C9 C14 1.446(8) . ?
C15 C16 1.374(9) . ?
O17 C45 1.428(13) . ?
C37 C38 1.378(9) . ?
C41 C42 1.514(9) . ?
C4 C3 1.502(10) . ?
C42 C43 1.518(9) . ?
C26 C25 1.517(10) . ?
C25 C24 1.513(10) . ?
C19 C20 1.514(10) . ?
C43 C44 1.500(10) . ?
C20 C21 1.517(10) . ?
C3 C2 1.537(9) . ?
C24 C23 1.506(11) . ?
C2 C1 1.487(11) . ?
C21 C22 1.518(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Sm1 O4 150.54(14) . . ?
O3 Sm1 O2 81.82(14) . . ?
O4 Sm1 O2 72.05(13) . . ?
O3 Sm1 O1 72.27(14) . . ?
O4 Sm1 O1 135.71(14) . . ?
O2 Sm1 O1 151.68(14) . . ?
O3 Sm1 N6 62.95(14) . . ?
O4 Sm1 N6 122.76(14) . . ?
O2 Sm1 N6 79.11(14) . . ?
O1 Sm1 N6 79.04(14) . . ?
O3 Sm1 O6 134.95(14) . . ?
O4 Sm1 O6 73.89(14) . . ?
O2 Sm1 O6 128.67(13) . . ?
O1 Sm1 O6 68.35(14) . . ?
N6 Sm1 O6 88.51(14) . . ?
O3 Sm1 O5 130.94(13) . . ?
O4 Sm1 O5 68.67(13) . . ?
O2 Sm1 O5 138.50(13) . . ?
O1 Sm1 O5 69.57(13) . . ?
N6 Sm1 O5 134.52(14) . . ?
O6 Sm1 O5 49.94(13) . . ?
O3 Sm1 N3 80.98(14) . . ?
O4 Sm1 N3 75.01(14) . . ?
O2 Sm1 N3 62.25(14) . . ?
O1 Sm1 N3 122.60(14) . . ?
N6 Sm1 N3 130.44(15) . . ?
O6 Sm1 N3 139.56(14) . . ?
O5 Sm1 N3 94.59(14) . . ?
O3 Sm1 N2 70.89(14) . . ?
O4 Sm1 N2 110.64(14) . . ?
O2 Sm1 N2 120.04(14) . . ?
O1 Sm1 N2 62.04(14) . . ?
N6 Sm1 N2 126.59(15) . . ?
O6 Sm1 N2 107.34(14) . . ?
O5 Sm1 N2 64.54(14) . . ?
N3 Sm1 N2 61.43(15) . . ?
O3 Sm1 N7 120.33(14) . . ?
O4 Sm1 N7 61.67(14) . . ?
O2 Sm1 N7 67.48(14) . . ?
O1 Sm1 N7 116.27(14) . . ?
N6 Sm1 N7 61.82(15) . . ?
O6 Sm1 N7 62.85(14) . . ?
O5 Sm1 N7 103.81(14) . . ?
N3 Sm1 N7 121.10(15) . . ?
N2 Sm1 N7 168.30(15) . . ?
O3 Sm1 N9 139.01(14) . . ?
O4 Sm1 N9 68.97(14) . . ?
O2 Sm1 N9 138.94(14) . . ?
O1 Sm1 N9 66.99(14) . . ?
N6 Sm1 N9 111.96(14) . . ?
O6 Sm1 N9 24.95(13) . . ?
O5 Sm1 N9 24.99(13) . . ?
N3 Sm1 N9 117.52(15) . . ?
N2 Sm1 N9 86.01(14) . . ?
N7 Sm1 N9 82.91(14) . . ?
O9 Cl1 O11 109.6(7) . . ?
O9 Cl1 O10 110.6(4) . . ?
O11 Cl1 O10 115.8(5) . . ?
O9 Cl1 O8 120.7(8) . . ?
O11 Cl1 O8 94.8(7) . . ?
O10 Cl1 O8 104.8(5) . . ?
O12 Cl2 O15 110.9(6) . . ?
O12 Cl2 O14 110.0(9) . . ?
O15 Cl2 O14 102.9(9) . . ?
O12 Cl2 O13 111.8(4) . . ?
O15 Cl2 O13 110.2(6) . . ?
O14 Cl2 O13 110.7(6) . . ?
C18 O1 Sm1 123.8(4) . . ?
N9 O5 Sm1 96.6(3) . . ?
C27 O4 Sm1 125.1(4) . . ?
C40 O3 Sm1 117.8(4) . . ?
N9 O6 Sm1 96.9(3) . . ?
C5 O2 Sm1 116.8(4) . . ?
C17 N2 C11 118.8(5) . . ?
C17 N2 Sm1 120.0(4) . . ?
C11 N2 Sm1 121.0(4) . . ?
C28 N7 C32 118.9(5) . . ?
C28 N7 Sm1 120.4(4) . . ?
C32 N7 Sm1 120.7(4) . . ?
O7 N9 O6 122.0(5) . . ?
O7 N9 O5 121.4(5) . . ?
O6 N9 O5 116.6(5) . . ?
O7 N9 Sm1 178.8(4) . . ?
O6 N9 Sm1 58.2(3) . . ?
O5 N9 Sm1 58.4(3) . . ?
C18 N1 C19 122.0(5) . . ?
C39 N6 C33 118.3(5) . . ?
C39 N6 Sm1 118.2(4) . . ?
C33 N6 Sm1 123.4(4) . . ?
C6 N3 C10 118.4(5) . . ?
C6 N3 Sm1 118.1(4) . . ?
C10 N3 Sm1 123.4(4) . . ?
N7 C32 C31 123.1(6) . . ?
N7 C32 C33 116.8(5) . . ?
C31 C32 C33 120.1(5) . . ?
C32 C31 C30 117.5(6) . . ?
C32 C31 C36 118.5(6) . . ?
C30 C31 C36 124.0(5) . . ?
C27 N8 C26 121.6(5) . . ?
C15 C12 C11 116.8(6) . . ?
C15 C12 C13 124.1(6) . . ?
C11 C12 C13 119.1(6) . . ?
C40 N5 C41 122.7(5) . . ?
C5 N4 C4 122.5(5) . . ?
N6 C33 C34 123.2(5) . . ?
N6 C33 C32 116.9(5) . . ?
C34 C33 C32 119.9(5) . . ?
N6 C39 C38 122.8(5) . . ?
N6 C39 C40 111.8(5) . . ?
C38 C39 C40 125.0(5) . . ?
O3 C40 N5 123.9(5) . . ?
O3 C40 C39 117.7(5) . . ?
N5 C40 C39 118.3(5) . . ?
O2 C5 N4 124.3(5) . . ?
O2 C5 C6 117.2(5) . . ?
N4 C5 C6 118.4(5) . . ?
C14 C13 C12 120.8(6) . . ?
N2 C17 C16 122.0(6) . . ?
N2 C17 C18 112.8(5) . . ?
C16 C17 C18 125.2(5) . . ?
C33 C34 C37 117.2(5) . . ?
C33 C34 C35 118.8(6) . . ?
C37 C34 C35 124.0(5) . . ?
C35 C36 C31 121.2(6) . . ?
O4 C27 N8 122.0(6) . . ?
O4 C27 C28 118.6(5) . . ?
N8 C27 C28 119.4(5) . . ?
N2 C11 C12 123.2(5) . . ?
N2 C11 C10 117.1(5) . . ?
C12 C11 C10 119.6(5) . . ?
C30 C29 C28 118.9(6) . . ?
N3 C10 C9 123.4(6) . . ?
N3 C10 C11 116.5(5) . . ?
C9 C10 C11 120.0(5) . . ?
C36 C35 C34 121.5(6) . . ?
C8 C7 C6 118.9(6) . . ?
C8 C9 C10 117.0(6) . . ?
C8 C9 C14 124.1(6) . . ?
C10 C9 C14 118.9(6) . . ?
N3 C6 C7 122.4(5) . . ?
N3 C6 C5 111.9(5) . . ?
C7 C6 C5 125.6(6) . . ?
O1 C18 N1 123.8(6) . . ?
O1 C18 C17 119.1(5) . . ?
N1 C18 C17 117.1(5) . . ?
N7 C28 C29 122.6(6) . . ?
N7 C28 C27 111.8(5) . . ?
C29 C28 C27 125.5(6) . . ?
C16 C15 C12 119.9(6) . . ?
C38 C37 C34 119.8(6) . . ?
C29 C30 C31 119.0(6) . . ?
C7 C8 C9 119.9(6) . . ?
C13 C14 C9 121.5(6) . . ?
C15 C16 C17 119.1(6) . . ?
N5 C41 C42 113.1(5) . . ?
C37 C38 C39 118.6(6) . . ?
N4 C4 C3 111.2(6) . . ?
C41 C42 C43 112.7(6) . . ?
N8 C26 C25 113.1(6) . . ?
C24 C25 C26 115.4(6) . . ?
N1 C19 C20 111.8(6) . . ?
C44 C43 C42 113.8(6) . . ?
C19 C20 C21 112.8(6) . . ?
C4 C3 C2 111.4(6) . . ?
C23 C24 C25 114.3(7) . . ?
C1 C2 C3 111.2(6) . . ?
C20 C21 C22 112.7(7) . . ?

_refine_diff_density_max         5.385
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.170



####################################################################### 
# 
# 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_2017-26
_database_code_depnum_ccdc_archive 'CCDC 1898272'
loop_
_audit_author_name
_audit_author_address
'Jing xiang'
;yangtze university
China
;
_audit_update_record             
;
2019-02-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H64 Cl3 N8 O11 Tb'
_chemical_formula_weight         1146.30

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.7872(5)
_cell_length_b                   15.8545(4)
_cell_length_c                   18.2894(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.718(2)
_cell_angle_gamma                90
_cell_volume                     5157.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    15254
_cell_measurement_theta_min      3.7600
_cell_measurement_theta_max      29.2530

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.590
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.2684
_diffrn_reflns_number            36999
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.426
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9073
_reflns_number_gt                7448
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0452P)²+38.6004P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9073
_refine_ls_number_parameters     608
_refine_ls_number_restraints     1740
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb -0.01977(2) 0.50294(2) 0.24476(2) 0.01225(10) Uani 1 1 d . U . . .
Cl1 Cl 0.62387(9) 0.27652(10) 0.15975(9) 0.0322(4) Uani 1 1 d . U . . .
Cl2 Cl 0.12832(8) 0.90822(9) 0.39896(8) 0.0258(3) Uani 1 1 d . U . . .
Cl3 Cl 0.71762(10) 0.55582(14) 0.30367(12) 0.0537(5) Uani 1 1 d . . . . .
N1 N -0.2305(3) 0.3406(3) 0.2544(3) 0.0245(10) Uani 1 1 d . U . . .
H1 H -0.2680 0.3345 0.2248 0.029 Uiso 1 1 calc R U . . .
N2 N -0.1267(2) 0.4892(3) 0.1536(2) 0.0152(8) Uani 1 1 d . U . . .
N3 N 0.0057(2) 0.5504(3) 0.1172(2) 0.0158(8) Uani 1 1 d . U . . .
N4 N 0.2009(3) 0.5773(3) 0.1522(3) 0.0221(9) Uani 1 1 d . U . . .
H4 H 0.2129 0.6093 0.1162 0.027 Uiso 1 1 calc R U . . .
N5 N -0.0322(3) 0.2248(3) 0.2359(3) 0.0227(9) Uani 1 1 d . U . . .
H5 H -0.0301 0.1867 0.2694 0.027 Uiso 1 1 calc R U . . .
N6 N 0.0297(2) 0.4011(3) 0.3380(2) 0.0154(8) Uani 1 1 d . U . . .
N7 N 0.0484(2) 0.5663(3) 0.3555(2) 0.0159(8) Uani 1 1 d . U . . .
N8 N 0.0634(3) 0.7738(3) 0.2835(3) 0.0213(9) Uani 1 1 d . U . . .
H8E H 0.0860 0.7986 0.3194 0.026 Uiso 1 1 calc R U . . .
O1 O -0.1266(2) 0.4172(2) 0.28218(19) 0.0174(7) Uani 1 1 d . U . . .
O2 O 0.1086(2) 0.5077(2) 0.2104(2) 0.0178(7) Uani 1 1 d . U . . .
O3 O -0.0036(2) 0.3583(2) 0.2038(2) 0.0174(7) Uani 1 1 d . U . . .
O4 O 0.0146(2) 0.6526(2) 0.2391(2) 0.0179(7) Uani 1 1 d . U . . .
O5 O -0.1174(2) 0.5912(2) 0.2888(2) 0.0204(8) Uani 1 1 d . U . . .
O6 O 0.9083(3) 0.0886(3) 0.3167(2) 0.0378(11) Uani 1 1 d . . . . .
H6D H 0.9338 0.0475 0.3336 0.045 Uiso 1 1 d R U . . .
H6A H 0.8744 0.0702 0.2877 0.045 Uiso 1 1 d R U . . .
O7 O 0.5441(2) 0.4405(3) 0.1124(3) 0.0405(11) Uani 1 1 d . U . . .
H7A H 0.4963 0.4403 0.1120 0.049 Uiso 1 1 d R U . . .
H7B H 0.5585 0.3988 0.1382 0.049 Uiso 1 1 d R U . . .
O8 O 0.4074(3) 0.5873(3) 0.0329(3) 0.0403(11) Uani 1 1 d . U . . .
H8D H 0.4194 0.5810 -0.0116 0.048 Uiso 1 1 d R U . . .
H8A H 0.4030 0.5395 0.0536 0.048 Uiso 1 1 d R U . . .
O9 O 0.1343(3) 0.8171(3) 0.5569(3) 0.0439(12) Uani 1 1 d . U . . .
H9C H 0.1211 0.8489 0.5919 0.053 Uiso 1 1 d R U . . .
H9D H 0.1314 0.8450 0.5173 0.053 Uiso 1 1 d R U . . .
O10 O 0.2717(3) 0.6747(3) 0.0483(3) 0.0434(11) Uani 1 1 d . U . . .
H10B H 0.2467 0.6762 0.0085 0.052 Uiso 1 1 d R U . . .
H10D H 0.3137 0.6504 0.0418 0.052 Uiso 1 1 d R U . . .
O11 O 0.7699(3) 0.2323(4) 0.0724(4) 0.0736(18) Uani 1 1 d . U . . .
H11B H 0.8047 0.2584 0.0954 0.088 Uiso 1 1 d R U . . .
H11A H 0.7319 0.2272 0.0998 0.088 Uiso 1 1 d R U . . .
C1 C 0.2967(5) 0.7577(7) 0.3168(6) 0.079(3) Uani 1 1 d . U . . .
H1A H 0.2476 0.7807 0.3255 0.119 Uiso 1 1 calc R U . . .
H1B H 0.3311 0.8027 0.3067 0.119 Uiso 1 1 calc R U . . .
H1C H 0.3137 0.7273 0.3593 0.119 Uiso 1 1 calc R U . . .
C2 C 0.2928(5) 0.6980(6) 0.2514(5) 0.0639(18) Uani 1 1 d . U . . .
H2A H 0.2610 0.7231 0.2138 0.077 Uiso 1 1 calc R U . . .
H2B H 0.3428 0.6922 0.2314 0.077 Uiso 1 1 calc R U . . .
C3 C 0.2648(5) 0.6167(5) 0.2679(5) 0.0544(17) Uani 1 1 d . U . . .
H3A H 0.2152 0.6235 0.2886 0.065 Uiso 1 1 calc R U . . .
H3B H 0.2968 0.5926 0.3058 0.065 Uiso 1 1 calc R U . . .
C4 C 0.2585(3) 0.5522(4) 0.2054(4) 0.0306(12) Uani 1 1 d . U . . .
H4A H 0.3066 0.5475 0.1812 0.037 Uiso 1 1 calc R U . . .
H4B H 0.2460 0.4973 0.2252 0.037 Uiso 1 1 calc R U . . .
C5 C 0.1309(3) 0.5517(3) 0.1583(3) 0.0190(10) Uani 1 1 d . U . . .
C6 C 0.0739(3) 0.5765(3) 0.1003(3) 0.0156(9) Uani 1 1 d . U . . .
C7 C 0.0887(3) 0.6189(3) 0.0348(3) 0.0204(10) Uani 1 1 d . U . . .
H7 H 0.1372 0.6362 0.0239 0.024 Uiso 1 1 calc R U . . .
C8 C 0.0301(3) 0.6343(4) -0.0130(3) 0.0199(10) Uani 1 1 d . U . . .
H8 H 0.0389 0.6625 -0.0566 0.024 Uiso 1 1 calc R U . . .
C9 C -0.0434(3) 0.6075(3) 0.0038(3) 0.0187(10) Uani 1 1 d . U . . .
C10 C -0.0524(3) 0.5655(3) 0.0703(3) 0.0154(9) Uani 1 1 d . U . . .
C11 C -0.1243(3) 0.5326(3) 0.0905(3) 0.0151(9) Uani 1 1 d . U . . .
C12 C -0.1868(3) 0.5430(3) 0.0438(3) 0.0164(10) Uani 1 1 d . U . . .
C13 C -0.1768(3) 0.5889(3) -0.0231(3) 0.0203(10) Uani 1 1 d . U . . .
H13 H -0.2181 0.5983 -0.0537 0.024 Uiso 1 1 calc R U . . .
C14 C -0.1084(3) 0.6189(4) -0.0426(3) 0.0202(10) Uani 1 1 d . U . . .
H14 H -0.1035 0.6472 -0.0868 0.024 Uiso 1 1 calc R U . . .
C15 C -0.2533(3) 0.5038(3) 0.0650(3) 0.0184(10) Uani 1 1 d . U . . .
H15 H -0.2965 0.5096 0.0361 0.022 Uiso 1 1 calc R U . . .
C16 C -0.2556(3) 0.4566(3) 0.1282(3) 0.0188(10) Uani 1 1 d . U . . .
H16 H -0.2995 0.4293 0.1418 0.023 Uiso 1 1 calc R U . . .
C17 C -0.1903(3) 0.4509(3) 0.1714(3) 0.0157(9) Uani 1 1 d . U . . .
C18 C -0.1821(3) 0.4009(3) 0.2413(3) 0.0180(10) Uani 1 1 d . U . . .
C19 C -0.2240(4) 0.2826(4) 0.3172(3) 0.0312(13) Uani 1 1 d . U . . .
H19A H -0.1716 0.2787 0.3323 0.037 Uiso 1 1 calc R U . . .
H19B H -0.2405 0.2268 0.3023 0.037 Uiso 1 1 calc R U . . .
C20 C -0.2697(4) 0.3112(6) 0.3802(4) 0.0524(16) Uani 1 1 d . U . . .
H20A H -0.2558 0.2774 0.4225 0.063 Uiso 1 1 calc R U . . .
H20B H -0.2561 0.3692 0.3912 0.063 Uiso 1 1 calc R U . . .
C21 C -0.3504(5) 0.3071(7) 0.3710(5) 0.064(2) Uani 1 1 d . U . . .
H21A H -0.3643 0.2498 0.3584 0.076 Uiso 1 1 calc R U . . .
H21B H -0.3651 0.3432 0.3305 0.076 Uiso 1 1 calc R U . . .
C22 C -0.3934(6) 0.3334(8) 0.4376(6) 0.092(3) Uani 1 1 d . U . . .
H22A H -0.3764 0.3011 0.4791 0.138 Uiso 1 1 calc R U . . .
H22B H -0.4460 0.3235 0.4294 0.138 Uiso 1 1 calc R U . . .
H22C H -0.3851 0.3923 0.4469 0.138 Uiso 1 1 calc R U . . .
C23 C 0.2373(7) 0.8844(8) 0.1310(7) 0.099(3) Uani 1 1 d . U . . .
H23A H 0.2603 0.8299 0.1259 0.149 Uiso 1 1 calc R U . . .
H23B H 0.2744 0.9245 0.1472 0.149 Uiso 1 1 calc R U . . .
H23C H 0.2167 0.9019 0.0846 0.149 Uiso 1 1 calc R U . . .
C24 C 0.1732(5) 0.8793(6) 0.1881(5) 0.0586(18) Uani 1 1 d . U . . .
H24A H 0.1939 0.8587 0.2341 0.070 Uiso 1 1 calc R U . . .
H24B H 0.1536 0.9354 0.1965 0.070 Uiso 1 1 calc R U . . .
C25 C 0.1118(4) 0.8241(5) 0.1649(4) 0.0415(14) Uani 1 1 d . U . . .
H25A H 0.1313 0.7674 0.1592 0.050 Uiso 1 1 calc R U . . .
H25B H 0.0935 0.8428 0.1175 0.050 Uiso 1 1 calc R U . . .
C26 C 0.0472(4) 0.8215(4) 0.2165(3) 0.0277(12) Uani 1 1 d . U . . .
H26A H 0.0337 0.8788 0.2296 0.033 Uiso 1 1 calc R U . . .
H26B H 0.0042 0.7963 0.1917 0.033 Uiso 1 1 calc R U . . .
C27 C 0.0443(3) 0.6940(3) 0.2900(3) 0.0167(10) Uani 1 1 d . U . . .
C28 C 0.0618(3) 0.6486(3) 0.3603(3) 0.0167(10) Uani 1 1 d . U . . .
C29 C 0.0910(3) 0.6859(4) 0.4238(3) 0.0220(10) Uani 1 1 d . U . . .
H29 H 0.0985 0.7439 0.4261 0.026 Uiso 1 1 calc R U . . .
C30 C 0.1085(3) 0.6358(4) 0.4829(3) 0.0215(11) Uani 1 1 d . U . . .
H30 H 0.1273 0.6600 0.5257 0.026 Uiso 1 1 calc R U . . .
C31 C 0.0982(3) 0.5480(4) 0.4786(3) 0.0182(10) Uani 1 1 d . U . . .
C32 C 0.0676(3) 0.5171(3) 0.4129(3) 0.0157(9) Uani 1 1 d . U . . .
C33 C 0.0571(3) 0.4273(3) 0.4037(3) 0.0163(9) Uani 1 1 d . U . . .
C34 C 0.0762(3) 0.3722(3) 0.4599(3) 0.0174(10) Uani 1 1 d . U . . .
C35 C 0.1070(3) 0.4060(4) 0.5274(3) 0.0196(10) Uani 1 1 d . U . . .
H35 H 0.1199 0.3696 0.5654 0.024 Uiso 1 1 calc R U . . .
C36 C 0.1172(3) 0.4900(4) 0.5358(3) 0.0200(10) Uani 1 1 d . U . . .
H36 H 0.1369 0.5104 0.5796 0.024 Uiso 1 1 calc R U . . .
C37 C 0.0650(3) 0.2855(4) 0.4478(3) 0.0188(10) Uani 1 1 d . U . . .
H37 H 0.0756 0.2465 0.4845 0.023 Uiso 1 1 calc R U . . .
C38 C 0.0381(3) 0.2594(4) 0.3806(3) 0.0189(10) Uani 1 1 d . U . . .
H38 H 0.0314 0.2022 0.3711 0.023 Uiso 1 1 calc R U . . .
C39 C 0.0208(3) 0.3193(3) 0.3267(3) 0.0163(10) Uani 1 1 d . U . . .
C40 C -0.0061(3) 0.2999(3) 0.2501(3) 0.0176(10) Uani 1 1 d . U . . .
C41 C -0.0654(4) 0.2033(4) 0.1640(4) 0.0344(13) Uani 1 1 d . U . . .
H41A H -0.0889 0.2531 0.1431 0.041 Uiso 1 1 calc R U . . .
H41B H -0.1041 0.1609 0.1703 0.041 Uiso 1 1 calc R U . . .
C42 C -0.0070(5) 0.1702(5) 0.1117(4) 0.0444(15) Uani 1 1 d . U . . .
H42A H 0.0399 0.2013 0.1127 0.053 Uiso 1 1 d R U . . .
H42B H -0.0278 0.1728 0.0625 0.053 Uiso 1 1 d R U . . .
C43 C 0.0236(6) 0.0852(6) 0.1332(5) 0.067(2) Uani 1 1 d . U . . .
H43A H 0.0732 0.0779 0.1127 0.080 Uiso 1 1 calc R U . . .
H43B H 0.0284 0.0820 0.1860 0.080 Uiso 1 1 calc R U . . .
C44 C -0.0238(9) 0.0207(9) 0.1080(9) 0.127(4) Uani 1 1 d . U . . .
H44A H -0.0573 0.0044 0.1464 0.190 Uiso 1 1 calc R U . . .
H44B H 0.0058 -0.0269 0.0938 0.190 Uiso 1 1 calc R U . . .
H44C H -0.0526 0.0406 0.0668 0.190 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O2 2.376(4) . ?
Tb1 O5 2.378(4) . ?
Tb1 O3 2.431(4) . ?
Tb1 O1 2.441(4) . ?
Tb1 O4 2.453(4) . ?
Tb1 N3 2.498(4) . ?
Tb1 N6 2.501(4) . ?
Tb1 N2 2.523(4) . ?
Tb1 N7 2.553(4) . ?
N1 C18 1.311(7) . ?
N1 C19 1.474(8) . ?
N2 C17 1.327(7) . ?
N2 C11 1.345(7) . ?
N3 C6 1.322(7) . ?
N3 C10 1.356(7) . ?
N4 C5 1.316(7) . ?
N4 C4 1.459(8) . ?
N5 C40 1.303(7) . ?
N5 C41 1.475(8) . ?
N6 C39 1.323(7) . ?
N6 C33 1.355(7) . ?
N7 C28 1.330(7) . ?
N7 C32 1.349(7) . ?
N8 C27 1.317(7) . ?
N8 C26 1.465(7) . ?
O1 C18 1.258(6) . ?
O2 C5 1.250(7) . ?
O3 C40 1.257(6) . ?
O4 C27 1.250(6) . ?
C1 C2 1.527(12) . ?
C2 C3 1.416(12) . ?
C3 C4 1.538(10) . ?
C5 C6 1.511(7) . ?
C6 C7 1.400(8) . ?
C7 C8 1.374(8) . ?
C8 C9 1.411(8) . ?
C9 C10 1.398(8) . ?
C9 C14 1.437(8) . ?
C10 C11 1.434(8) . ?
C11 C12 1.403(7) . ?
C12 C15 1.395(8) . ?
C12 C13 1.438(8) . ?
C13 C14 1.359(8) . ?
C15 C16 1.378(8) . ?
C16 C17 1.400(7) . ?
C17 C18 1.510(7) . ?
C19 C20 1.490(10) . ?
C20 C21 1.444(11) . ?
C21 C22 1.505(13) . ?
C23 C24 1.558(12) . ?
C24 C25 1.458(11) . ?
C25 C26 1.497(9) . ?
C27 C28 1.502(7) . ?
C28 C29 1.398(8) . ?
C29 C30 1.373(8) . ?
C30 C31 1.407(8) . ?
C31 C32 1.402(7) . ?
C31 C36 1.430(8) . ?
C32 C33 1.445(7) . ?
C33 C34 1.389(8) . ?
C34 C37 1.406(8) . ?
C34 C35 1.446(8) . ?
C35 C36 1.351(8) . ?
C37 C38 1.376(8) . ?
C38 C39 1.401(8) . ?
C39 C40 1.505(7) . ?
C41 C42 1.514(10) . ?
C42 C43 1.504(11) . ?
C43 C44 1.399(16) . ?

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
O2 Tb1 O5 141.14(13) . . ?
O2 Tb1 O3 80.22(12) . . ?
O5 Tb1 O3 138.54(13) . . ?
O2 Tb1 O1 147.71(12) . . ?
O5 Tb1 O1 70.05(13) . . ?
O3 Tb1 O1 69.94(12) . . ?
O2 Tb1 O4 73.59(12) . . ?
O5 Tb1 O4 68.19(13) . . ?
O3 Tb1 O4 150.34(12) . . ?
O1 Tb1 O4 138.23(12) . . ?
O2 Tb1 N3 63.71(13) . . ?
O5 Tb1 N3 106.29(13) . . ?
O3 Tb1 N3 88.43(13) . . ?
O1 Tb1 N3 125.51(13) . . ?
O4 Tb1 N3 67.73(13) . . ?
O2 Tb1 N6 82.53(13) . . ?
O5 Tb1 N6 113.66(13) . . ?
O3 Tb1 N6 63.85(13) . . ?
O1 Tb1 N6 73.60(13) . . ?
O4 Tb1 N6 124.56(13) . . ?
N3 Tb1 N6 139.92(14) . . ?
O2 Tb1 N2 123.15(13) . . ?
O5 Tb1 N2 74.15(13) . . ?
O3 Tb1 N2 78.81(13) . . ?
O1 Tb1 N2 63.51(13) . . ?
O4 Tb1 N2 104.04(13) . . ?
N3 Tb1 N2 63.49(14) . . ?
N6 Tb1 N2 130.59(14) . . ?
O2 Tb1 N7 75.50(13) . . ?
O5 Tb1 N7 80.87(13) . . ?
O3 Tb1 N7 123.98(13) . . ?
O1 Tb1 N7 111.10(13) . . ?
O4 Tb1 N7 62.38(13) . . ?
N3 Tb1 N7 122.15(14) . . ?
N6 Tb1 N7 63.48(14) . . ?
N2 Tb1 N7 154.77(14) . . ?
C18 N1 C19 123.4(5) . . ?
C17 N2 C11 118.7(5) . . ?
C17 N2 Tb1 121.0(3) . . ?
C11 N2 Tb1 119.4(3) . . ?
C6 N3 C10 119.4(5) . . ?
C6 N3 Tb1 119.4(3) . . ?
C10 N3 Tb1 119.8(3) . . ?
C5 N4 C4 121.0(5) . . ?
C40 N5 C41 121.8(5) . . ?
C39 N6 C33 118.7(5) . . ?
C39 N6 Tb1 119.1(3) . . ?
C33 N6 Tb1 121.7(3) . . ?
C28 N7 C32 118.2(5) . . ?
C28 N7 Tb1 121.5(3) . . ?
C32 N7 Tb1 120.2(3) . . ?
C27 N8 C26 121.6(5) . . ?
C18 O1 Tb1 123.8(3) . . ?
C5 O2 Tb1 122.4(3) . . ?
C40 O3 Tb1 118.8(3) . . ?
C27 O4 Tb1 125.5(3) . . ?
C3 C2 C1 114.2(9) . . ?
C2 C3 C4 118.0(8) . . ?
N4 C4 C3 111.0(5) . . ?
O2 C5 N4 123.3(5) . . ?
O2 C5 C6 117.6(5) . . ?
N4 C5 C6 119.1(5) . . ?
N3 C6 C7 122.2(5) . . ?
N3 C6 C5 111.3(5) . . ?
C7 C6 C5 126.5(5) . . ?
C8 C7 C6 118.7(5) . . ?
C7 C8 C9 120.3(5) . . ?
C10 C9 C8 116.7(5) . . ?
C10 C9 C14 118.3(5) . . ?
C8 C9 C14 125.0(5) . . ?
N3 C10 C9 122.7(5) . . ?
N3 C10 C11 116.7(5) . . ?
C9 C10 C11 120.6(5) . . ?
N2 C11 C12 123.2(5) . . ?
N2 C11 C10 116.5(5) . . ?
C12 C11 C10 120.2(5) . . ?
C15 C12 C11 116.6(5) . . ?
C15 C12 C13 125.1(5) . . ?
C11 C12 C13 118.2(5) . . ?
C14 C13 C12 121.4(5) . . ?
C13 C14 C9 121.2(5) . . ?
C16 C15 C12 120.5(5) . . ?
C15 C16 C17 118.4(5) . . ?
N2 C17 C16 122.4(5) . . ?
N2 C17 C18 111.9(4) . . ?
C16 C17 C18 125.7(5) . . ?
O1 C18 N1 123.7(5) . . ?
O1 C18 C17 117.5(5) . . ?
N1 C18 C17 118.7(5) . . ?
N1 C19 C20 112.0(6) . . ?
C21 C20 C19 116.6(7) . . ?
C20 C21 C22 114.1(9) . . ?
C25 C24 C23 112.8(8) . . ?
C24 C25 C26 114.3(6) . . ?
N8 C26 C25 113.4(5) . . ?
O4 C27 N8 123.0(5) . . ?
O4 C27 C28 117.8(5) . . ?
N8 C27 C28 119.2(5) . . ?
N7 C28 C29 122.3(5) . . ?
N7 C28 C27 112.2(4) . . ?
C29 C28 C27 125.4(5) . . ?
C30 C29 C28 119.2(5) . . ?
C29 C30 C31 120.0(5) . . ?
C32 C31 C30 116.3(5) . . ?
C32 C31 C36 119.2(5) . . ?
C30 C31 C36 124.6(5) . . ?
N7 C32 C31 123.8(5) . . ?
N7 C32 C33 116.6(5) . . ?
C31 C32 C33 119.5(5) . . ?
N6 C33 C34 123.1(5) . . ?
N6 C33 C32 116.7(5) . . ?
C34 C33 C32 120.2(5) . . ?
C33 C34 C37 117.7(5) . . ?
C33 C34 C35 119.0(5) . . ?
C37 C34 C35 123.3(5) . . ?
C36 C35 C34 120.8(5) . . ?
C35 C36 C31 121.4(5) . . ?
C38 C37 C34 118.8(5) . . ?
C37 C38 C39 119.7(5) . . ?
N6 C39 C38 121.9(5) . . ?
N6 C39 C40 112.5(5) . . ?
C38 C39 C40 125.5(5) . . ?
O3 C40 N5 123.6(5) . . ?
O3 C40 C39 117.6(5) . . ?
N5 C40 C39 118.7(5) . . ?
N5 C41 C42 111.9(6) . . ?
C43 C42 C41 113.3(7) . . ?
C44 C43 C42 110.7(10) . . ?

_refine_diff_density_max         2.600
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.135



