#------------------------------------------------------------------------------
#$Date: 2019-11-24 18:21:07 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238990 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/56/1555658.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1555658
loop_
_publ_author_name
'Li, Qing'
'Qiu, Sheng-Chao'
'Zhang, Jing'
'Chen, Kai'
'Huang, Ying'
'Xiao, Xin'
'Zhang, Yingjie'
'Li, Feng'
'Zhang, Yun-Qian'
'Xue, Sai-Feng'
'Zhu, Qian-Jiang'
'Tao, Zhu'
'Lindoy, Leonard F.'
'Wei, Gang'
_publ_section_title
;
 Twisted Cucurbit[n]urils.
;
_journal_issue                   16
_journal_name_full               'Organic letters'
_journal_page_first              4020
_journal_page_last               4023
_journal_paper_doi               10.1021/acs.orglett.6b01842
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C156 H286 Cd7 Cl20 Dy2 N104 O133'
_chemical_formula_weight         7567.49
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.217(4)
_cell_length_b                   52.952(11)
_cell_length_c                   17.532(4)
_cell_measurement_reflns_used    12000
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.934
_cell_measurement_theta_min      1.295
_cell_volume                     15879(7)
_computing_cell_refinement       'XSD (Kabsch 1993)'
_computing_data_collection       'Bluice (McPhillips, 2002)'
_computing_data_reduction        'XSD (Kabsch 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'ADSC quantum 210r'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_source         'Australian Synchrotron MX2'
_diffrn_radiation_type
'silicon double crystal monochromated synchrotron'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            256151
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9008
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
'                                                  '
_refine_diff_density_max         5.065
_refine_diff_density_min         -3.559
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       0.00241(14)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1630
_refine_ls_number_reflns         34653
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.1048
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1615P)²+199.3518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2967
_refine_ls_wR_factor_ref         0.3015
_reflns_number_gt                29725
_reflns_number_total             34653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol6b01842_si_002.cif
_cod_data_source_block           tQ[13]
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        15879(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1555658
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1W O 0.3308(4) 0.36140(15) 0.6411(4) 0.0430(16) Uani 1 1 d .
O2W O 0.0857(4) 0.36470(13) 0.6495(4) 0.0341(13) Uani 1 1 d .
O3W O 0.1591(4) 0.36679(13) 0.5390(4) 0.0374(14) Uani 1 1 d .
O4W O 0.2435(5) 0.39330(13) 0.6985(5) 0.0439(16) Uani 1 1 d .
O5W O 0.6143(4) 0.31876(14) 0.6538(5) 0.0462(17) Uani 1 1 d .
O6W O 0.7269(8) 0.25559(19) 0.7150(11) 0.111(5) Uani 1 1 d .
O7W O 0.7892(5) 0.2795(2) 0.8691(8) 0.087(4) Uani 1 1 d .
O8W O 0.7789(5) 0.33765(13) 0.6939(6) 0.053(2) Uani 1 1 d .
Dy1 Dy 0.21538(2) 0.350118(7) 0.67108(2) 0.02807(11) Uani 1 1 d .
Cd1 Cd 0.73349(3) 0.299897(10) 0.73824(4) 0.02454(13) Uani 1 1 d .
Cd2 Cd 0.38919(4) 0.310388(13) 0.06999(4) 0.03509(16) Uani 1 1 d .
Cd3 Cd 0.14776(5) 0.285904(13) 0.13718(4) 0.03995(18) Uani 1 1 d .
Cd4 Cd 0.82658(13) 0.55050(4) 0.84082(11) 0.0678(6) Uani 0.50 1 d P
Cl1 Cl 0.36446(14) 0.28129(4) -0.04423(13) 0.0346(4) Uani 1 1 d .
Cl2 Cl 0.35391(16) 0.29315(4) 0.18268(13) 0.0410(5) Uani 1 1 d .
Cl3 Cl 0.32589(17) 0.35110(5) 0.02463(16) 0.0502(6) Uani 1 1 d .
Cl4 Cl 0.5329(2) 0.31760(11) 0.1104(3) 0.0986(16) Uani 1 1 d .
Cl5 Cl 0.19552(12) 0.26338(4) 0.26594(11) 0.0298(4) Uani 1 1 d .
Cl6 Cl 0.17134(14) 0.26274(5) 0.02617(14) 0.0432(5) Uani 1 1 d .
Cl7 Cl 0.15968(15) 0.33204(4) 0.14612(15) 0.0429(5) Uani 1 1 d .
Cl8 Cl -0.00111(16) 0.28515(5) 0.09134(17) 0.0481(6) Uani 1 1 d .
Cl9 Cl 0.9377(6) 0.53328(19) 0.9449(4) 0.126(5) Uani 0.50 1 d P
Cl10 Cl 0.7885(2) 0.58995(9) 0.8855(2) 0.0373(10) Uani 0.50 1 d P
Cl11 Cl 0.8510(12) 0.5508(3) 0.7149(5) 0.211(11) Uani 0.50 1 d P
Cl12 Cl 0.7052(6) 0.53038(19) 0.7838(12) 0.222(12) Uani 0.50 1 d P
C1 C 0.2707(5) 0.30275(15) 0.5645(5) 0.0277(15) Uani 1 1 d .
C2 C 0.3233(5) 0.27756(15) 0.4879(5) 0.0266(15) Uani 1 1 d .
H2 H 0.2937 0.2652 0.4473 0.032 Uiso 1 1 calc R
C3 C 0.3466(5) 0.26699(15) 0.5743(5) 0.0274(15) Uani 1 1 d .
H3 H 0.3288 0.2496 0.5754 0.033 Uiso 1 1 calc R
C4 C 0.4571(5) 0.27770(15) 0.5457(5) 0.0294(16) Uani 1 1 d U
C5 C 0.3074(5) 0.27961(16) 0.6951(5) 0.0278(16) Uani 1 1 d .
H5A H 0.2595 0.2869 0.6979 0.033 Uiso 1 1 calc R
H5B H 0.3052 0.2615 0.7029 0.033 Uiso 1 1 calc R
C6 C 0.4817(5) 0.25881(16) 0.6785(5) 0.0289(16) Uani 1 1 d .
H6A H 0.5313 0.2545 0.6726 0.035 Uiso 1 1 calc R
H6B H 0.4590 0.2433 0.6899 0.035 Uiso 1 1 calc R
C7 C 0.3749(5) 0.31377(17) 0.7872(5) 0.0308(17) Uani 1 1 d .
C8 C 0.4471(5) 0.27734(17) 0.7986(5) 0.0314(17) Uani 1 1 d .
H8 H 0.4405 0.2607 0.8200 0.038 Uiso 1 1 calc R
C9 C 0.4935(5) 0.29555(18) 0.8671(5) 0.0322(18) Uani 1 1 d .
H9 H 0.4980 0.2892 0.9211 0.039 Uiso 1 1 calc R
C10 C 0.5674(5) 0.28601(16) 0.7870(5) 0.0287(16) Uani 1 1 d .
C11 C 0.4604(6) 0.3406(2) 0.8988(6) 0.044(2) Uani 1 1 d .
H11A H 0.4117 0.3493 0.8921 0.053 Uiso 1 1 calc R
H11B H 0.4823 0.3350 0.9547 0.053 Uiso 1 1 calc R
C12 C 0.6332(5) 0.31081(19) 0.9093(5) 0.0369(19) Uani 1 1 d .
H12C H 0.6807 0.3026 0.9090 0.044 Uiso 1 1 calc R
H12D H 0.6323 0.3100 0.9643 0.044 Uiso 1 1 calc R
C13 C 0.4900(6) 0.3771(2) 0.8213(5) 0.040(2) Uani 1 1 d .
C14 C 0.5984(6) 0.3575(2) 0.9177(5) 0.042(2) Uani 1 1 d .
H14 H 0.6158 0.3575 0.9772 0.051 Uiso 1 1 calc R
C15 C 0.6257(6) 0.3814(2) 0.8847(6) 0.042(2) Uani 1 1 d .
H15 H 0.6470 0.3942 0.9270 0.050 Uiso 1 1 calc R
C16 C 0.6867(5) 0.34629(19) 0.8537(5) 0.0362(19) Uani 1 1 d .
C17 C 0.5476(6) 0.4129(2) 0.7735(8) 0.049(3) Uani 1 1 d .
H17A H 0.4929 0.4166 0.7443 0.059 Uiso 1 1 calc R
H17B H 0.5694 0.4268 0.8101 0.059 Uiso 1 1 calc R
C18 C 0.7453(6) 0.38796(19) 0.8437(6) 0.039(2) Uani 1 1 d .
H18A H 0.7928 0.3781 0.8558 0.047 Uiso 1 1 calc R
H18B H 0.7556 0.4016 0.8829 0.047 Uiso 1 1 calc R
C19 C 0.5535(6) 0.40225(18) 0.6398(8) 0.048(3) Uani 1 1 d .
C20 C 0.6670(6) 0.41909(18) 0.7309(6) 0.041(2) Uani 1 1 d .
H20 H 0.6805 0.4344 0.7643 0.049 Uiso 1 1 calc R
C21 C 0.6692(6) 0.42304(18) 0.6474(7) 0.042(2) Uani 1 1 d .
H21 H 0.6616 0.4408 0.6313 0.051 Uiso 1 1 calc R
C22 C 0.7753(6) 0.39832(17) 0.7171(7) 0.041(2) Uani 1 1 d .
C23 C 0.5821(6) 0.40255(19) 0.5107(7) 0.046(2) Uani 1 1 d .
H23A H 0.5291 0.3961 0.4901 0.055 Uiso 1 1 calc R
H23B H 0.5827 0.4185 0.4838 0.055 Uiso 1 1 calc R
C24 C 0.7834(6) 0.41706(18) 0.5925(7) 0.043(2) Uani 1 1 d .
H24A H 0.7657 0.4326 0.5625 0.051 Uiso 1 1 calc R
H24B H 0.8391 0.4187 0.6216 0.051 Uiso 1 1 calc R
C25 C 0.6263(5) 0.35960(16) 0.4965(5) 0.0330(17) Uani 1 1 d U
C26 C 0.6983(6) 0.39182(19) 0.4673(6) 0.040(2) Uani 1 1 d .
H26 H 0.6863 0.4054 0.4270 0.048 Uiso 1 1 calc R
C27 C 0.7194(6) 0.3670(2) 0.4344(7) 0.045(2) Uani 1 1 d .
H27 H 0.6980 0.3665 0.3749 0.053 Uiso 1 1 calc R
C28 C 0.8320(6) 0.38277(18) 0.5274(6) 0.0373(19) Uani 1 1 d .
C29 C 0.6837(5) 0.32167(19) 0.4552(6) 0.039(2) Uani 1 1 d .
H29A H 0.6685 0.3188 0.3972 0.047 Uiso 1 1 calc R
H29B H 0.6454 0.3134 0.4739 0.047 Uiso 1 1 calc R
C30 C 0.8504(5) 0.3520(2) 0.4325(5) 0.040(2) Uani 1 1 d .
H30A H 0.8978 0.3615 0.4397 0.048 Uiso 1 1 calc R
H30B H 0.8238 0.3498 0.3745 0.048 Uiso 1 1 calc R
C31 C 0.7752(5) 0.29517(17) 0.5634(6) 0.0338(18) Uani 1 1 d .
C32 C 0.8185(6) 0.30633(18) 0.4571(6) 0.0371(19) Uani 1 1 d .
H32 H 0.7948 0.3013 0.4001 0.044 Uiso 1 1 calc R
C33 C 0.8718(6) 0.28540(17) 0.5100(5) 0.0340(18) Uani 1 1 d .
H33 H 0.8689 0.2698 0.4790 0.041 Uiso 1 1 calc R
C34 C 0.9477(5) 0.32080(19) 0.5103(6) 0.0372(19) Uani 1 1 d .
C35 C 0.8726(6) 0.26372(16) 0.6392(6) 0.0348(18) Uani 1 1 d .
H35A H 0.8314 0.2588 0.6595 0.042 Uiso 1 1 calc R
H35B H 0.8885 0.2487 0.6172 0.042 Uiso 1 1 calc R
C36 C 1.0219(5) 0.28335(17) 0.5759(5) 0.0321(17) Uani 1 1 d .
H36A H 1.0151 0.2656 0.5609 0.039 Uiso 1 1 calc R
H36B H 1.0628 0.2900 0.5579 0.039 Uiso 1 1 calc R
C37 C 0.9282(5) 0.28769(16) 0.7638(6) 0.0331(18) Uani 1 1 d .
C38 C 1.0192(5) 0.26883(16) 0.7154(5) 0.0282(16) Uani 1 1 d .
H38 H 1.0316 0.2510 0.7106 0.034 Uiso 1 1 calc R
C39 C 1.0615(5) 0.27920(16) 0.7994(5) 0.0321(17) Uani 1 1 d .
H39 H 1.0844 0.2658 0.8389 0.039 Uiso 1 1 calc R
C40 C 1.1076(5) 0.29972(16) 0.7092(5) 0.0285(16) Uani 1 1 d .
C41 C 1.0082(6) 0.30275(19) 0.8979(6) 0.039(2) Uani 1 1 d .
H41A H 1.0416 0.2915 0.9390 0.047 Uiso 1 1 calc R
H41B H 0.9571 0.3029 0.9035 0.047 Uiso 1 1 calc R
C42 C 1.1813(5) 0.30812(17) 0.8509(5) 0.0324(17) Uani 1 1 d .
H42A H 1.1996 0.2971 0.8979 0.039 Uiso 1 1 calc R
H42B H 1.2249 0.3113 0.8325 0.039 Uiso 1 1 calc R
C43 C 0.9950(6) 0.3488(2) 0.9155(5) 0.039(2) Uani 1 1 d .
C44 C 1.1234(5) 0.33429(19) 0.9399(5) 0.0361(19) Uani 1 1 d .
H44 H 1.1528 0.3249 0.9890 0.043 Uiso 1 1 calc R
C45 C 1.1250(5) 0.3627(2) 0.9543(5) 0.0359(19) Uani 1 1 d .
H45 H 1.1577 0.3671 1.0099 0.043 Uiso 1 1 calc R
C46 C 1.1764(5) 0.35436(18) 0.8512(5) 0.0335(18) Uani 1 1 d .
C47 C 1.0187(7) 0.3930(2) 0.9630(7) 0.053(3) Uani 1 1 d .
H47A H 0.9683 0.3902 0.9689 0.063 Uiso 1 1 calc R
H47B H 1.0554 0.3978 1.0157 0.063 Uiso 1 1 calc R
C48 C 1.1851(6) 0.39841(19) 0.8967(6) 0.040(2) Uani 1 1 d .
H48A H 1.2133 0.4031 0.9526 0.048 Uiso 1 1 calc R
H48B H 1.2217 0.3990 0.8676 0.048 Uiso 1 1 calc R
C49 C 0.9449(7) 0.4284(2) 0.8835(9) 0.057(3) Uani 1 1 d .
C50 C 1.0782(7) 0.4278(2) 0.9054(7) 0.047(2) Uani 1 1 d .
H50 H 1.1110 0.4331 0.9600 0.056 Uiso 1 1 calc R
C51 C 1.0403(6) 0.4511(2) 0.8511(8) 0.048(2) Uani 1 1 d .
H51 H 1.0653 0.4670 0.8751 0.058 Uiso 1 1 calc R
C52 C 1.1091(6) 0.4271(2) 0.7840(6) 0.044(2) Uani 1 1 d .
C53 C 0.9094(7) 0.4715(2) 0.8298(9) 0.064(4) Uani 1 1 d .
H53A H 0.9397 0.4863 0.8540 0.077 Uiso 1 1 calc R
H53B H 0.8699 0.4692 0.8548 0.077 Uiso 1 1 calc R
C54 C 1.0409(8) 0.4643(2) 0.7129(8) 0.060(3) Uani 1 1 d .
H54A H 1.0681 0.4590 0.6769 0.071 Uiso 1 1 calc R
H54B H 1.0634 0.4802 0.7374 0.071 Uiso 1 1 calc R
C55 C 0.7913(8) 0.4781(2) 0.7117(12) 0.073(5) Uani 1 1 d .
C56 C 0.9102(7) 0.4860(2) 0.6882(11) 0.072(5) Uani 1 1 d .
H56 H 0.9402 0.5013 0.7108 0.087 Uiso 1 1 calc R
C57 C 0.8443(7) 0.4919(2) 0.6110(11) 0.072(5) Uani 1 1 d .
H57 H 0.8461 0.5094 0.5934 0.086 Uiso 1 1 calc R
C58 C 0.9261(9) 0.4622(2) 0.5866(11) 0.069(4) Uani 1 1 d .
C59 C 0.6987(10) 0.4983(3) 0.5862(17) 0.120(9) Uani 1 1 d .
H59A H 0.6668 0.4986 0.6206 0.144 Uiso 1 1 calc R
H59B H 0.7064 0.5156 0.5727 0.144 Uiso 1 1 calc R
C60 C 0.8209(9) 0.4784(3) 0.4678(11) 0.082(5) Uani 1 1 d .
H60A H 0.8493 0.4686 0.4403 0.099 Uiso 1 1 calc R
H60B H 0.8254 0.4961 0.4561 0.099 Uiso 1 1 calc R
C61 C 0.5822(10) 0.4774(3) 0.4979(19) 0.109(9) Uani 1 1 d .
C62 C 0.6745(9) 0.4877(3) 0.4403(13) 0.091(6) Uani 1 1 d .
H62 H 0.6835 0.5054 0.4290 0.109 Uiso 1 1 calc R
C63 C 0.6016(8) 0.4767(2) 0.3755(10) 0.075(5) Uani 1 1 d .
H63 H 0.5799 0.4885 0.3302 0.090 Uiso 1 1 calc R
C64 C 0.7105(10) 0.4514(4) 0.3777(14) 0.097(7) Uani 1 1 d .
C65 C 0.4680(8) 0.4677(2) 0.3787(14) 0.095(7) Uani 1 1 d .
H65A H 0.4480 0.4784 0.3309 0.114 Uiso 1 1 calc R
H65B H 0.4419 0.4726 0.4162 0.114 Uiso 1 1 calc R
C66 C 0.5884(9) 0.4398(3) 0.2743(11) 0.090(6) Uani 1 1 d .
H66A H 0.5623 0.4519 0.2323 0.108 Uiso 1 1 calc R
H66B H 0.6246 0.4302 0.2560 0.108 Uiso 1 1 calc R
C67 C 0.3954(8) 0.4286(2) 0.3810(11) 0.067(4) Uani 1 1 d .
C68 C 0.4511(9) 0.4308(3) 0.2774(12) 0.090(6) Uani 1 1 d .
H68 H 0.4275 0.4422 0.2312 0.108 Uiso 1 1 calc R
C69 C 0.4058(7) 0.4067(2) 0.2717(7) 0.056(3) Uani 1 1 d .
H69 H 0.3645 0.4054 0.2184 0.067 Uiso 1 1 calc R
C70 C 0.5362(7) 0.3974(2) 0.2799(6) 0.045(2) Uani 1 1 d U
C71 C 0.3031(6) 0.3941(2) 0.3299(8) 0.052(3) Uani 1 1 d .
H71A H 0.2803 0.4023 0.3659 0.062 Uiso 1 1 calc R
H71B H 0.2658 0.3954 0.2751 0.062 Uiso 1 1 calc R
C72 C 0.4461(7) 0.3612(2) 0.2553(6) 0.049(3) Uani 1 1 d .
H72A H 0.4088 0.3610 0.2003 0.059 Uiso 1 1 calc R
H72B H 0.4931 0.3526 0.2548 0.059 Uiso 1 1 calc R
C73 C 0.2748(5) 0.35703(17) 0.3974(5) 0.0318(17) Uani 1 1 d .
C74 C 0.3305(6) 0.34938(19) 0.2981(5) 0.037(2) Uani 1 1 d .
H74 H 0.2964 0.3513 0.2413 0.045 Uiso 1 1 calc R
C75 C 0.3167(5) 0.32420(18) 0.3360(5) 0.0338(18) Uani 1 1 d .
H75 H 0.2845 0.3127 0.2940 0.041 Uiso 1 1 calc R
C76 C 0.4493(6) 0.32597(19) 0.3473(6) 0.040(2) Uani 1 1 d .
C77 C 0.2328(5) 0.31448(15) 0.4210(5) 0.0294(16) Uani 1 1 d .
H77A H 0.1939 0.3241 0.4352 0.035 Uiso 1 1 calc R
H77B H 0.2049 0.3031 0.3774 0.035 Uiso 1 1 calc R
C78 C 0.4059(6) 0.28768(18) 0.3990(5) 0.0366(19) Uani 1 1 d .
H78A H 0.4570 0.2819 0.4006 0.044 Uiso 1 1 calc R
H78B H 0.3668 0.2777 0.3585 0.044 Uiso 1 1 calc R
N1 N 0.2761(4) 0.29974(12) 0.4896(4) 0.0242(13) Uani 1 1 d .
N2 N 0.3111(4) 0.28430(13) 0.6149(4) 0.0272(13) Uani 1 1 d .
N3 N 0.3984(4) 0.28338(12) 0.4796(4) 0.0245(12) Uani 1 1 d U
N4 N 0.4311(4) 0.26904(14) 0.6039(4) 0.0269(13) Uani 1 1 d .
N5 N 0.3724(4) 0.28981(14) 0.7599(4) 0.0282(14) Uani 1 1 d .
N6 N 0.4444(4) 0.31852(15) 0.8446(5) 0.0336(15) Uani 1 1 d .
N7 N 0.4962(4) 0.27602(13) 0.7475(4) 0.0278(14) Uani 1 1 d .
N8 N 0.5675(4) 0.29735(15) 0.8565(4) 0.0331(15) Uani 1 1 d .
N9 N 0.5143(4) 0.35810(17) 0.8820(4) 0.0375(17) Uani 1 1 d .
N10 N 0.5531(5) 0.39016(17) 0.8201(6) 0.046(2) Uani 1 1 d .
N11 N 0.6352(5) 0.33711(16) 0.8870(5) 0.0414(18) Uani 1 1 d .
N12 N 0.6840(5) 0.37208(16) 0.8523(5) 0.0378(17) Uani 1 1 d .
N13 N 0.5877(5) 0.41082(16) 0.7169(6) 0.0419(18) Uani 1 1 d .
N14 N 0.6031(5) 0.40714(15) 0.5971(6) 0.0412(18) Uani 1 1 d .
N15 N 0.7251(5) 0.39862(16) 0.7622(5) 0.0394(17) Uani 1 1 d .
N16 N 0.7440(5) 0.41412(15) 0.6506(5) 0.0391(17) Uani 1 1 d .
N17 N 0.6324(5) 0.38514(15) 0.4898(5) 0.0390(17) Uani 1 1 d .
N18 N 0.6819(5) 0.34844(15) 0.4696(5) 0.0403(19) Uani 1 1 d .
N19 N 0.7706(5) 0.39656(15) 0.5358(5) 0.0415(18) Uani 1 1 d .
N20 N 0.8023(5) 0.36641(16) 0.4630(5) 0.0392(18) Uani 1 1 d .
N21 N 0.7602(5) 0.31023(15) 0.4958(5) 0.0380(17) Uani 1 1 d .
N22 N 0.8411(5) 0.28196(15) 0.5738(5) 0.0362(16) Uani 1 1 d .
N23 N 0.8723(5) 0.32759(16) 0.4675(5) 0.0378(17) Uani 1 1 d .
N24 N 0.9493(5) 0.29672(15) 0.5337(5) 0.0362(16) Uani 1 1 d .
N25 N 0.9361(5) 0.27261(14) 0.7039(6) 0.0374(17) Uani 1 1 d .
N26 N 1.0010(4) 0.29331(15) 0.8193(4) 0.0314(15) Uani 1 1 d .
N27 N 1.0468(4) 0.28533(14) 0.6631(5) 0.0327(15) Uani 1 1 d .
N28 N 1.1208(4) 0.29539(13) 0.7876(5) 0.0301(14) Uani 1 1 d .
N29 N 1.0413(5) 0.32848(15) 0.9115(4) 0.0353(16) Uani 1 1 d .
N30 N 1.0450(5) 0.36947(17) 0.9376(5) 0.0392(18) Uani 1 1 d .
N31 N 1.1567(4) 0.33158(14) 0.8750(4) 0.0313(15) Uani 1 1 d .
N32 N 1.1564(4) 0.37287(15) 0.8947(4) 0.0329(15) Uani 1 1 d .
N33 N 1.0118(5) 0.41320(17) 0.9073(6) 0.045(2) Uani 1 1 d .
N34 N 0.9602(6) 0.44984(18) 0.8478(7) 0.052(2) Uani 1 1 d .
N35 N 1.1248(5) 0.41650(17) 0.8618(5) 0.0438(19) Uani 1 1 d .
N36 N 1.0524(5) 0.44555(17) 0.7764(6) 0.045(2) Uani 1 1 d .
N37 N 0.8709(6) 0.47598(17) 0.7440(8) 0.062(3) Uani 1 1 d .
N38 N 0.7765(7) 0.4871(2) 0.6335(10) 0.082(4) Uani 1 1 d .
N39 N 0.9576(7) 0.46812(19) 0.6654(9) 0.066(3) Uani 1 1 d .
N40 N 0.8553(7) 0.4742(2) 0.5550(10) 0.079(4) Uani 1 1 d .
N41 N 0.6572(7) 0.4852(2) 0.5137(13) 0.099(6) Uani 1 1 d .
N42 N 0.5487(7) 0.4720(2) 0.4154(13) 0.101(6) Uani 1 1 d .
N43 N 0.7386(7) 0.4710(3) 0.4372(10) 0.085(4) Uani 1 1 d .
N44 N 0.6327(7) 0.4535(2) 0.3492(8) 0.074(4) Uani 1 1 d .
N45 N 0.4484(6) 0.44105(19) 0.3544(9) 0.067(3) Uani 1 1 d .
N46 N 0.3728(6) 0.40745(18) 0.3336(7) 0.058(3) Uani 1 1 d .
N47 N 0.5310(6) 0.4228(2) 0.2852(8) 0.071(4) Uani 1 1 d .
N48 N 0.4651(5) 0.38695(19) 0.2801(5) 0.046(2) Uani 1 1 d .
N49 N 0.3141(5) 0.36802(15) 0.3514(5) 0.0361(16) Uani 1 1 d .
N50 N 0.2765(4) 0.33166(14) 0.3909(4) 0.0295(14) Uani 1 1 d .
N51 N 0.4140(5) 0.34756(17) 0.3070(4) 0.0386(18) Uani 1 1 d .
N52 N 0.3965(5) 0.31406(15) 0.3747(4) 0.0343(16) Uani 1 1 d .
O1 O 0.2317(3) 0.31981(11) 0.5816(3) 0.0279(12) Uani 1 1 d .
O2 O 0.3182(3) 0.32879(12) 0.7644(4) 0.0333(13) Uani 1 1 d .
O3 O 0.4220(4) 0.38161(14) 0.7823(4) 0.0437(16) Uani 1 1 d .
O4 O 0.4870(4) 0.39264(14) 0.6117(5) 0.0478(17) Uani 1 1 d .
O5 O 0.5804(4) 0.34881(12) 0.5223(4) 0.0390(15) Uani 1 1 d .
O6 O 0.7324(4) 0.29378(13) 0.6047(4) 0.0353(13) Uani 1 1 d .
O7 O 0.8660(4) 0.29468(13) 0.7673(4) 0.0374(14) Uani 1 1 d .
O8 O 0.9258(4) 0.34861(14) 0.9041(5) 0.0440(16) Uani 1 1 d .
O9 O 0.8844(5) 0.42349(17) 0.8961(6) 0.062(2) Uani 1 1 d .
O10 O 0.7432(5) 0.47286(16) 0.7427(7) 0.068(3) Uani 1 1 d .
O11 O 0.5492(7) 0.4751(2) 0.5480(11) 0.104(5) Uani 1 1 d .
O12 O 0.3721(6) 0.43508(17) 0.4354(8) 0.077(3) Uani 1 1 d .
O13 O 0.2461(5) 0.36870(12) 0.4424(5) 0.0503(19) Uani 1 1 d .
O14 O 0.5282(4) 0.27993(13) 0.5512(4) 0.0370(14) Uani 1 1 d .
O15 O 0.6250(4) 0.28431(13) 0.7659(4) 0.0354(13) Uani 1 1 d .
O16 O 0.7302(4) 0.33329(13) 0.8299(4) 0.0372(14) Uani 1 1 d .
O17 O 0.8363(4) 0.38646(12) 0.7347(5) 0.0437(16) Uani 1 1 d .
O18 O 0.9028(4) 0.38423(14) 0.5726(5) 0.0496(18) Uani 1 1 d .
O19 O 1.0049(4) 0.33490(13) 0.5215(4) 0.0382(14) Uani 1 1 d .
O20 O 1.1454(4) 0.31402(12) 0.6819(4) 0.0331(13) Uani 1 1 d .
O21 O 1.2081(4) 0.35778(13) 0.8017(4) 0.0345(13) Uani 1 1 d .
O22 O 1.1362(6) 0.42101(16) 0.7345(5) 0.058(2) Uani 1 1 d .
O23 O 0.9546(6) 0.44835(18) 0.5472(7) 0.074(3) Uani 1 1 d .
O24 O 0.7522(7) 0.4361(2) 0.3651(8) 0.083(3) Uani 1 1 d .
O25 O 0.5921(5) 0.38566(17) 0.2783(5) 0.055(2) Uani 1 1 d .
O26 O 0.5143(4) 0.31893(15) 0.3572(4) 0.0416(16) Uani 1 1 d .
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'
Cd Cd -0.8075 1.2024 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Dy1 O1 83.1(2) . .
O2 Dy1 O20 82.8(2) . 1_455
O1 Dy1 O20 72.0(2) . 1_455
O2 Dy1 O4W 105.2(3) . .
O1 Dy1 O4W 137.3(2) . .
O20 Dy1 O4W 149.6(2) 1_455 .
O2 Dy1 O3W 148.2(2) . .
O1 Dy1 O3W 73.1(2) . .
O20 Dy1 O3W 108.7(2) 1_455 .
O4W Dy1 O3W 80.1(3) . .
O2 Dy1 O21 72.6(2) . 1_455
O1 Dy1 O21 145.9(2) . 1_455
O20 Dy1 O21 81.3(2) 1_455 1_455
O4W Dy1 O21 73.6(2) . 1_455
O3W Dy1 O21 137.2(2) . 1_455
O2 Dy1 O2W 141.8(2) . .
O1 Dy1 O2W 117.6(2) . .
O20 Dy1 O2W 75.0(2) 1_455 .
O4W Dy1 O2W 81.5(2) . .
O3W Dy1 O2W 69.6(2) . .
O21 Dy1 O2W 73.6(2) 1_455 .
O2 Dy1 O1W 73.8(2) . .
O1 Dy1 O1W 72.6(2) . .
O20 Dy1 O1W 139.4(2) 1_455 .
O4W Dy1 O1W 70.1(3) . .
O3W Dy1 O1W 79.0(2) . .
O21 Dy1 O1W 120.7(2) 1_455 .
O2W Dy1 O1W 140.8(3) . .
O7 Cd1 O15 143.7(2) . .
O7 Cd1 O6 81.6(2) . .
O15 Cd1 O6 116.0(2) . .
O7 Cd1 O6W 84.7(3) . .
O15 Cd1 O6W 72.0(3) . .
O6 Cd1 O6W 73.2(4) . .
O7 Cd1 O5W 147.9(2) . .
O15 Cd1 O5W 67.9(2) . .
O6 Cd1 O5W 75.3(2) . .
O6W Cd1 O5W 109.0(5) . .
O7 Cd1 O8W 73.7(3) . .
O15 Cd1 O8W 140.6(3) . .
O6 Cd1 O8W 71.2(3) . .
O6W Cd1 O8W 140.5(3) . .
O5W Cd1 O8W 78.0(3) . .
O7 Cd1 O16 101.9(2) . .
O15 Cd1 O16 84.5(2) . .
O6 Cd1 O16 140.5(2) . .
O6W Cd1 O16 146.0(4) . .
O5W Cd1 O16 83.1(3) . .
O8W Cd1 O16 72.2(2) . .
O7 Cd1 O7W 70.8(3) . .
O15 Cd1 O7W 75.8(3) . .
O6 Cd1 O7W 137.5(4) . .
O6W Cd1 O7W 72.6(5) . .
O5W Cd1 O7W 140.4(3) . .
O8W Cd1 O7W 127.0(4) . .
O16 Cd1 O7W 78.1(4) . .
Cl1 Cd2 Cl3 110.87(9) . .
Cl1 Cd2 Cl2 113.57(8) . .
Cl3 Cd2 Cl2 111.40(10) . .
Cl1 Cd2 Cl4 102.05(15) . .
Cl3 Cd2 Cl4 106.78(15) . .
Cl2 Cd2 Cl4 111.61(13) . .
Cl5 Cd3 Cl7 115.67(8) . .
Cl5 Cd3 Cl6 112.68(8) . .
Cl7 Cd3 Cl6 120.75(9) . .
Cl5 Cd3 Cl8 106.66(8) . .
Cl7 Cd3 Cl8 95.56(9) . .
Cl6 Cd3 Cl8 101.48(10) . .
Cl12 Cd4 Cl9 125.3(5) . .
Cl12 Cd4 Cl11 93.3(8) . .
Cl9 Cd4 Cl11 109.2(4) . .
Cl12 Cd4 Cl10 101.4(3) . .
Cl9 Cd4 Cl10 110.15(18) . .
Cl11 Cd4 Cl10 117.3(4) . .
O1 C1 N2 126.4(8) . .
O1 C1 N1 123.6(7) . .
N2 C1 N1 110.0(7) . .
N3 C2 N1 114.3(6) . .
N3 C2 C3 103.1(6) . .
N1 C2 C3 103.7(6) . .
N3 C2 H2 111.7 . .
N1 C2 H2 111.7 . .
C3 C2 H2 111.7 . .
N2 C3 N4 112.1(7) . .
N2 C3 C2 103.8(6) . .
N4 C3 C2 102.9(6) . .
N2 C3 H3 112.4 . .
N4 C3 H3 112.4 . .
C2 C3 H3 112.4 . .
O14 C4 N3 123.1(8) . .
O14 C4 N4 126.1(8) . .
N3 C4 N4 110.8(8) . .
N5 C5 N2 113.6(6) . .
N5 C5 H5A 108.8 . .
N2 C5 H5A 108.8 . .
N5 C5 H5B 108.8 . .
N2 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
N4 C6 N7 113.5(7) . .
N4 C6 H6A 108.9 . .
N7 C6 H6A 108.9 . .
N4 C6 H6B 108.9 . .
N7 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
O2 C7 N6 125.5(9) . .
O2 C7 N5 124.0(8) . .
N6 C7 N5 110.4(7) . .
N5 C8 N7 113.9(6) . .
N5 C8 C9 104.7(7) . .
N7 C8 C9 102.6(7) . .
N5 C8 H8 111.7 . .
N7 C8 H8 111.7 . .
C9 C8 H8 111.7 . .
N8 C9 N6 114.9(7) . .
N8 C9 C8 103.3(7) . .
N6 C9 C8 100.8(6) . .
N8 C9 H9 112.3 . .
N6 C9 H9 112.3 . .
C8 C9 H9 112.3 . .
O15 C10 N7 125.8(8) . .
O15 C10 N8 124.4(8) . .
N7 C10 N8 109.8(7) . .
N9 C11 N6 112.0(8) . .
N9 C11 H11A 109.2 . .
N6 C11 H11A 109.2 . .
N9 C11 H11B 109.2 . .
N6 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
N8 C12 N11 113.4(8) . .
N8 C12 H12C 108.9 . .
N11 C12 H12C 108.9 . .
N8 C12 H12D 108.9 . .
N11 C12 H12D 108.9 . .
H12C C12 H12D 107.7 . .
O3 C13 N10 127.0(10) . .
O3 C13 N9 123.7(10) . .
N10 C13 N9 109.1(8) . .
N9 C14 N11 114.2(8) . .
N9 C14 C15 104.5(9) . .
N11 C14 C15 102.6(8) . .
N9 C14 H14 111.7 . .
N11 C14 H14 111.7 . .
C15 C14 H14 111.7 . .
N12 C15 N10 112.7(8) . .
N12 C15 C14 103.8(8) . .
N10 C15 C14 102.9(8) . .
N12 C15 H15 112.2 . .
N10 C15 H15 112.2 . .
C14 C15 H15 112.2 . .
O16 C16 N11 124.7(9) . .
O16 C16 N12 125.4(9) . .
N11 C16 N12 109.9(9) . .
N13 C17 N10 112.3(9) . .
N13 C17 H17A 109.1 . .
N10 C17 H17A 109.1 . .
N13 C17 H17B 109.1 . .
N10 C17 H17B 109.1 . .
H17A C17 H17B 107.9 . .
N12 C18 N15 112.5(8) . .
N12 C18 H18A 109.1 . .
N15 C18 H18A 109.1 . .
N12 C18 H18B 109.1 . .
N15 C18 H18B 109.1 . .
H18A C18 H18B 107.8 . .
O4 C19 N13 125.4(12) . .
O4 C19 N14 126.2(11) . .
N13 C19 N14 108.3(9) . .
N13 C20 N15 112.7(8) . .
N13 C20 C21 103.8(8) . .
N15 C20 C21 102.0(8) . .
N13 C20 H20 112.5 . .
N15 C20 H20 112.5 . .
C21 C20 H20 112.5 . .
N16 C21 N14 113.8(8) . .
N16 C21 C20 105.3(9) . .
N14 C21 C20 102.3(8) . .
N16 C21 H21 111.6 . .
N14 C21 H21 111.6 . .
C20 C21 H21 111.6 . .
O17 C22 N16 126.6(11) . .
O17 C22 N15 125.3(10) . .
N16 C22 N15 108.0(8) . .
N17 C23 N14 114.4(8) . .
N17 C23 H23A 108.7 . .
N14 C23 H23A 108.7 . .
N17 C23 H23B 108.7 . .
N14 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
N19 C24 N16 113.9(8) . .
N19 C24 H24A 108.8 . .
N16 C24 H24A 108.8 . .
N19 C24 H24B 108.8 . .
N16 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
O5 C25 N17 125.7(9) . .
O5 C25 N18 126.8(8) . .
N17 C25 N18 107.5(8) . .
N17 C26 N19 114.7(8) . .
N17 C26 C27 103.5(8) . .
N19 C26 C27 100.6(8) . .
N17 C26 H26 112.3 . .
N19 C26 H26 112.3 . .
C27 C26 H26 112.3 . .
N20 C27 N18 115.8(8) . .
N20 C27 C26 105.0(8) . .
N18 C27 C26 101.8(9) . .
N20 C27 H27 111.2 . .
N18 C27 H27 111.2 . .
C26 C27 H27 111.2 . .
O18 C28 N20 125.5(10) . .
O18 C28 N19 126.0(10) . .
N20 C28 N19 108.4(8) . .
N18 C29 N21 113.4(7) . .
N18 C29 H29A 108.9 . .
N21 C29 H29A 108.9 . .
N18 C29 H29B 108.9 . .
N21 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
N20 C30 N23 116.7(7) . .
N20 C30 H30A 108.1 . .
N23 C30 H30A 108.1 . .
N20 C30 H30B 108.1 . .
N23 C30 H30B 108.1 . .
H30A C30 H30B 107.3 . .
O6 C31 N22 127.1(9) . .
O6 C31 N21 124.2(8) . .
N22 C31 N21 108.7(8) . .
N21 C32 N23 113.4(8) . .
N21 C32 C33 103.3(8) . .
N23 C32 C33 102.7(7) . .
N21 C32 H32 112.2 . .
N23 C32 H32 112.2 . .
C33 C32 H32 112.2 . .
N22 C33 N24 115.7(7) . .
N22 C33 C32 103.1(8) . .
N24 C33 C32 102.9(7) . .
N22 C33 H33 111.5 . .
N24 C33 H33 111.5 . .
C32 C33 H33 111.5 . .
O19 C34 N24 126.7(9) . .
O19 C34 N23 123.9(9) . .
N24 C34 N23 109.3(8) . .
N25 C35 N22 114.1(7) . .
N25 C35 H35A 108.7 . .
N22 C35 H35A 108.7 . .
N25 C35 H35B 108.7 . .
N22 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
N27 C36 N24 113.7(7) . .
N27 C36 H36A 108.8 . .
N24 C36 H36A 108.8 . .
N27 C36 H36B 108.8 . .
N24 C36 H36B 108.8 . .
H36A C36 H36B 107.7 . .
O7 C37 N25 124.4(9) . .
O7 C37 N26 125.9(9) . .
N25 C37 N26 109.6(8) . .
N25 C38 N27 112.9(7) . .
N25 C38 C39 103.9(7) . .
N27 C38 C39 102.8(7) . .
N25 C38 H38 112.2 . .
N27 C38 H38 112.2 . .
C39 C38 H38 112.2 . .
N28 C39 N26 112.9(7) . .
N28 C39 C38 103.4(7) . .
N26 C39 C38 104.0(7) . .
N28 C39 H39 112.0 . .
N26 C39 H39 112.0 . .
C38 C39 H39 112.0 . .
O20 C40 N28 125.7(8) . .
O20 C40 N27 124.5(8) . .
N28 C40 N27 109.8(8) . .
N26 C41 N29 112.0(8) . .
N26 C41 H41A 109.2 . .
N29 C41 H41A 109.2 . .
N26 C41 H41B 109.2 . .
N29 C41 H41B 109.2 . .
H41A C41 H41B 107.9 . .
N31 C42 N28 113.6(7) . .
N31 C42 H42A 108.8 . .
N28 C42 H42A 108.8 . .
N31 C42 H42B 108.8 . .
N28 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
O8 C43 N29 127.3(10) . .
O8 C43 N30 126.8(10) . .
N29 C43 N30 105.9(9) . .
N29 C44 N31 111.6(7) . .
N29 C44 C45 103.2(7) . .
N31 C44 C45 103.5(7) . .
N29 C44 H44 112.6 . .
N31 C44 H44 112.6 . .
C45 C44 H44 112.6 . .
N30 C45 N32 112.6(8) . .
N30 C45 C44 104.6(8) . .
N32 C45 C44 103.7(7) . .
N30 C45 H45 111.8 . .
N32 C45 H45 111.8 . .
C44 C45 H45 111.8 . .
O21 C46 N32 125.3(9) . .
O21 C46 N31 126.4(8) . .
N32 C46 N31 108.3(8) . .
N33 C47 N30 113.1(9) . .
N33 C47 H47A 109.0 . .
N30 C47 H47A 109.0 . .
N33 C47 H47B 109.0 . .
N30 C47 H47B 109.0 . .
H47A C47 H47B 107.8 . .
N35 C48 N32 113.5(8) . .
N35 C48 H48A 108.9 . .
N32 C48 H48A 108.9 . .
N35 C48 H48B 108.9 . .
N32 C48 H48B 108.9 . .
H48A C48 H48B 107.7 . .
O9 C49 N34 126.4(11) . .
O9 C49 N33 124.9(13) . .
N34 C49 N33 108.6(11) . .
N33 C50 N35 115.8(8) . .
N33 C50 C51 103.8(9) . .
N35 C50 C51 102.8(9) . .
N33 C50 H50 111.3 . .
N35 C50 H50 111.3 . .
C51 C50 H50 111.3 . .
N36 C51 N34 115.2(10) . .
N36 C51 C50 102.7(8) . .
N34 C51 C50 102.6(10) . .
N36 C51 H51 111.9 . .
N34 C51 H51 111.9 . .
C50 C51 H51 111.9 . .
O22 C52 N36 127.2(10) . .
O22 C52 N35 127.1(10) . .
N36 C52 N35 105.6(9) . .
N34 C53 N37 113.8(10) . .
N34 C53 H53A 108.8 . .
N37 C53 H53A 108.8 . .
N34 C53 H53B 108.8 . .
N37 C53 H53B 108.8 . .
H53A C53 H53B 107.7 . .
N36 C54 N39 112.1(11) . .
N36 C54 H54A 109.2 . .
N39 C54 H54A 109.2 . .
N36 C54 H54B 109.2 . .
N39 C54 H54B 109.2 . .
H54A C54 H54B 107.9 . .
O10 C55 N37 128.6(17) . .
O10 C55 N38 126.6(13) . .
N37 C55 N38 104.8(14) . .
N39 C56 N37 114.8(10) . .
N39 C56 C57 104.9(14) . .
N37 C56 C57 104.4(11) . .
N39 C56 H56 110.8 . .
N37 C56 H56 110.8 . .
C57 C56 H56 110.8 . .
N40 C57 N38 114.4(12) . .
N40 C57 C56 103.2(11) . .
N38 C57 C56 102.3(14) . .
N40 C57 H57 112.1 . .
N38 C57 H57 112.1 . .
C56 C57 H57 112.1 . .
O23 C58 N39 127.0(14) . .
O23 C58 N40 124.4(18) . .
N39 C58 N40 108.6(15) . .
N41 C59 N38 114.6(16) . .
N41 C59 H59A 108.6 . .
N38 C59 H59A 108.6 . .
N41 C59 H59B 108.6 . .
N38 C59 H59B 108.6 . .
H59A C59 H59B 107.6 . .
N40 C60 N43 111.3(13) . .
N40 C60 H60A 109.4 . .
N43 C60 H60A 109.4 . .
N40 C60 H60B 109.4 . .
N43 C60 H60B 109.4 . .
H60A C60 H60B 108.0 . .
O11 C61 N41 126(3) . .
O11 C61 N42 125.1(18) . .
N41 C61 N42 109(2) . .
N41 C62 N43 113.4(13) . .
N41 C62 C63 103.1(13) . .
N43 C62 C63 103.8(16) . .
N41 C62 H62 112.0 . .
N43 C62 H62 112.0 . .
C63 C62 H62 112.0 . .
N42 C63 N44 114.2(11) . .
N42 C63 C62 105.6(16) . .
N44 C63 C62 102.6(12) . .
N42 C63 H63 111.3 . .
N44 C63 H63 111.3 . .
C62 C63 H63 111.3 . .
O24 C64 N44 131(2) . .
O24 C64 N43 122.5(17) . .
N44 C64 N43 106.3(19) . .
N42 C65 N45 113.3(11) . .
N42 C65 H65A 108.9 . .
N45 C65 H65A 108.9 . .
N42 C65 H65B 108.9 . .
N45 C65 H65B 108.9 . .
H65A C65 H65B 107.7 . .
N47 C66 N44 113.0(14) . .
N47 C66 H66A 109.0 . .
N44 C66 H66A 109.0 . .
N47 C66 H66B 109.0 . .
N44 C66 H66B 109.0 . .
H66A C66 H66B 107.8 . .
O12 C67 N46 126.3(13) . .
O12 C67 N45 127.2(15) . .
N46 C67 N45 106.5(14) . .
N47 C68 N45 111.3(12) . .
N47 C68 C69 105.2(13) . .
N45 C68 C69 100.5(12) . .
N47 C68 H68 113.0 . .
N45 C68 H68 113.0 . .
C69 C68 H68 113.0 . .
N46 C69 N48 115.8(8) . .
N46 C69 C68 107.1(14) . .
N48 C69 C68 103.3(11) . .
N46 C69 H69 110.1 . .
N48 C69 H69 110.1 . .
C68 C69 H69 110.1 . .
O25 C70 N47 126.5(10) . .
O25 C70 N48 125.9(10) . .
N47 C70 N48 107.6(10) . .
N49 C71 N46 115.0(9) . .
N49 C71 H71A 108.5 . .
N46 C71 H71A 108.5 . .
N49 C71 H71B 108.5 . .
N46 C71 H71B 108.5 . .
H71A C71 H71B 107.5 . .
N51 C72 N48 113.3(8) . .
N51 C72 H72A 108.9 . .
N48 C72 H72A 108.9 . .
N51 C72 H72B 108.9 . .
N48 C72 H72B 108.9 . .
H72A C72 H72B 107.7 . .
O13 C73 N50 125.0(8) . .
O13 C73 N49 125.1(9) . .
N50 C73 N49 109.8(7) . .
N49 C74 N51 114.0(8) . .
N49 C74 C75 102.0(7) . .
N51 C74 C75 102.2(8) . .
N49 C74 H74 112.6 . .
N51 C74 H74 112.6 . .
C75 C74 H74 112.6 . .
N50 C75 N52 115.8(7) . .
N50 C75 C74 104.1(7) . .
N52 C75 C74 103.4(7) . .
N50 C75 H75 111.0 . .
N52 C75 H75 111.0 . .
C74 C75 H75 111.0 . .
O26 C76 N52 125.9(10) . .
O26 C76 N51 126.6(10) . .
N52 C76 N51 107.5(9) . .
N1 C77 N50 116.4(7) . .
N1 C77 H77A 108.2 . .
N50 C77 H77A 108.2 . .
N1 C77 H77B 108.2 . .
N50 C77 H77B 108.2 . .
H77A C77 H77B 107.3 . .
N52 C78 N3 112.7(7) . .
N52 C78 H78A 109.0 . .
N3 C78 H78A 109.0 . .
N52 C78 H78B 109.0 . .
N3 C78 H78B 109.0 . .
H78A C78 H78B 107.8 . .
C1 N1 C77 123.2(7) . .
C1 N1 C2 110.7(6) . .
C77 N1 C2 125.6(6) . .
C1 N2 C3 111.9(7) . .
C1 N2 C5 124.0(7) . .
C3 N2 C5 123.2(7) . .
C4 N3 C2 111.8(7) . .
C4 N3 C78 124.1(7) . .
C2 N3 C78 121.7(7) . .
C4 N4 C6 122.8(7) . .
C4 N4 C3 111.3(7) . .
C6 N4 C3 124.9(7) . .
C7 N5 C5 123.4(7) . .
C7 N5 C8 110.5(7) . .
C5 N5 C8 125.7(7) . .
C7 N6 C11 124.0(8) . .
C7 N6 C9 111.9(8) . .
C11 N6 C9 120.9(8) . .
C10 N7 C6 122.4(7) . .
C10 N7 C8 110.3(7) . .
C6 N7 C8 124.0(7) . .
C10 N8 C9 112.2(7) . .
C10 N8 C12 123.0(8) . .
C9 N8 C12 124.7(8) . .
C13 N9 C14 110.6(8) . .
C13 N9 C11 123.1(8) . .
C14 N9 C11 126.1(9) . .
C13 N10 C17 122.9(9) . .
C13 N10 C15 111.7(9) . .
C17 N10 C15 124.2(8) . .
C16 N11 C12 123.1(8) . .
C16 N11 C14 111.5(9) . .
C12 N11 C14 123.4(8) . .
C16 N12 C18 123.9(8) . .
C16 N12 C15 111.1(8) . .
C18 N12 C15 122.5(8) . .
C19 N13 C17 123.3(9) . .
C19 N13 C20 111.1(9) . .
C17 N13 C20 125.4(9) . .
C19 N14 C23 123.2(9) . .
C19 N14 C21 109.4(9) . .
C23 N14 C21 125.8(9) . .
C22 N15 C18 123.7(8) . .
C22 N15 C20 108.8(8) . .
C18 N15 C20 123.5(8) . .
C22 N16 C21 110.0(9) . .
C22 N16 C24 119.9(9) . .
C21 N16 C24 129.7(8) . .
C25 N17 C26 111.8(8) . .
C25 N17 C23 122.4(8) . .
C26 N17 C23 125.6(8) . .
C25 N18 C29 122.8(8) . .
C25 N18 C27 111.2(8) . .
C29 N18 C27 123.3(10) . .
C28 N19 C24 121.9(8) . .
C28 N19 C26 110.6(8) . .
C24 N19 C26 125.6(8) . .
C28 N20 C30 122.5(8) . .
C28 N20 C27 110.2(9) . .
C30 N20 C27 127.3(9) . .
C31 N21 C32 111.0(8) . .
C31 N21 C29 122.2(8) . .
C32 N21 C29 123.9(8) . .
C31 N22 C33 113.6(8) . .
C31 N22 C35 122.8(8) . .
C33 N22 C35 123.2(8) . .
C34 N23 C30 123.6(8) . .
C34 N23 C32 111.7(8) . .
C30 N23 C32 124.5(8) . .
C34 N24 C33 112.9(8) . .
C34 N24 C36 122.6(8) . .
C33 N24 C36 124.5(8) . .
C37 N25 C35 123.0(8) . .
C37 N25 C38 110.6(8) . .
C35 N25 C38 126.3(8) . .
C37 N26 C41 120.0(7) . .
C37 N26 C39 110.0(7) . .
C41 N26 C39 125.4(7) . .
C40 N27 C36 124.5(7) . .
C40 N27 C38 110.2(7) . .
C36 N27 C38 124.5(7) . .
C40 N28 C42 122.4(8) . .
C40 N28 C39 111.8(7) . .
C42 N28 C39 125.4(8) . .
C43 N29 C44 113.3(8) . .
C43 N29 C41 120.2(8) . .
C44 N29 C41 124.9(8) . .
C43 N30 C45 112.5(8) . .
C43 N30 C47 120.3(9) . .
C45 N30 C47 124.7(9) . .
C46 N31 C42 122.2(7) . .
C46 N31 C44 112.0(7) . .
C42 N31 C44 124.6(8) . .
C46 N32 C48 121.4(8) . .
C46 N32 C45 112.4(8) . .
C48 N32 C45 123.8(7) . .
C49 N33 C47 119.8(10) . .
C49 N33 C50 109.6(10) . .
C47 N33 C50 122.8(10) . .
C49 N34 C53 123.0(11) . .
C49 N34 C51 112.4(10) . .
C53 N34 C51 122.5(11) . .
C52 N35 C48 123.4(8) . .
C52 N35 C50 112.5(9) . .
C48 N35 C50 123.8(9) . .
C52 N36 C51 113.5(9) . .
C52 N36 C54 117.3(10) . .
C51 N36 C54 122.2(10) . .
C55 N37 C53 120.7(14) . .
C55 N37 C56 112.3(13) . .
C53 N37 C56 124.7(11) . .
C55 N38 C57 115.8(12) . .
C55 N38 C59 120.6(16) . .
C57 N38 C59 121.2(15) . .
C58 N39 C56 111.1(12) . .
C58 N39 C54 123.0(13) . .
C56 N39 C54 122.4(13) . .
C58 N40 C57 111.2(14) . .
C58 N40 C60 120.1(16) . .
C57 N40 C60 121.0(13) . .
C61 N41 C59 121(2) . .
C61 N41 C62 111(2) . .
C59 N41 C62 123.1(15) . .
C61 N42 C63 110.7(15) . .
C61 N42 C65 122(2) . .
C63 N42 C65 126(2) . .
C64 N43 C60 121.7(16) . .
C64 N43 C62 111.7(14) . .
C60 N43 C62 123.3(14) . .
C64 N44 C66 118.6(18) . .
C64 N44 C63 114.9(15) . .
C66 N44 C63 122.1(13) . .
C67 N45 C68 112.6(12) . .
C67 N45 C65 119.1(15) . .
C68 N45 C65 122.2(14) . .
C67 N46 C69 111.8(11) . .
C67 N46 C71 120.4(12) . .
C69 N46 C71 123.7(12) . .
C70 N47 C66 122.6(14) . .
C70 N47 C68 111.7(10) . .
C66 N47 C68 123.1(12) . .
C70 N48 C72 119.8(10) . .
C70 N48 C69 111.4(9) . .
C72 N48 C69 123.4(9) . .
C73 N49 C71 120.6(8) . .
C73 N49 C74 110.6(7) . .
C71 N49 C74 121.7(8) . .
C73 N50 C77 124.8(7) . .
C73 N50 C75 111.1(7) . .
C77 N50 C75 123.1(7) . .
C76 N51 C72 121.4(9) . .
C76 N51 C74 112.9(8) . .
C72 N51 C74 122.0(9) . .
C76 N52 C78 121.3(8) . .
C76 N52 C75 111.8(8) . .
C78 N52 C75 118.8(7) . .
C1 O1 Dy1 151.0(5) . .
C7 O2 Dy1 155.7(6) . .
C31 O6 Cd1 141.5(6) . .
C37 O7 Cd1 161.8(7) . .
C10 O15 Cd1 154.8(6) . .
C16 O16 Cd1 143.9(6) . .
C40 O20 Dy1 158.4(6) . 1_655
C46 O21 Dy1 149.9(6) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Dy1 2.412(7) .
O2W Dy1 2.389(6) .
O3W Dy1 2.357(6) .
O4W Dy1 2.357(7) .
O5W Cd1 2.385(7) .
O6W Cd1 2.378(10) .
O7W Cd1 2.422(10) .
O8W Cd1 2.393(7) .
Dy1 O2 2.313(6) .
Dy1 O1 2.333(5) .
Dy1 O20 2.341(6) 1_455
Dy1 O21 2.374(6) 1_455
Cd1 O7 2.307(6) .
Cd1 O15 2.342(6) .
Cd1 O6 2.357(6) .
Cd1 O16 2.405(7) .
Cd2 Cl1 2.442(2) .
Cd2 Cl3 2.445(3) .
Cd2 Cl2 2.454(2) .
Cd2 Cl4 2.495(4) .
Cd3 Cl5 2.434(2) .
Cd3 Cl7 2.453(2) .
Cd3 Cl6 2.460(2) .
Cd3 Cl8 2.550(3) .
Cd4 Cl12 2.346(10) .
Cd4 Cl9 2.391(6) .
Cd4 Cl11 2.397(14) .
Cd4 Cl10 2.415(4) .
C1 O1 1.248(10) .
C1 N2 1.353(10) .
C1 N1 1.360(10) .
C2 N3 1.456(10) .
C2 N1 1.462(10) .
C2 C3 1.532(11) .
C2 H2 0.9800 .
C3 N2 1.442(10) .
C3 N4 1.451(11) .
C3 H3 0.9800 .
C4 O14 1.271(11) .
C4 N3 1.313(10) .
C4 N4 1.344(11) .
C5 N5 1.435(11) .
C5 N2 1.453(9) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 N4 1.423(9) .
C6 N7 1.464(11) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 O2 1.255(10) .
C7 N6 1.343(11) .
C7 N5 1.351(12) .
C8 N5 1.453(10) .
C8 N7 1.471(11) .
C8 C9 1.545(13) .
C8 H8 0.9800 .
C9 N8 1.426(11) .
C9 N6 1.480(12) .
C9 H9 0.9800 .
C10 O15 1.230(10) .
C10 N7 1.350(11) .
C10 N8 1.359(11) .
C11 N9 1.450(13) .
C11 N6 1.473(13) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N8 1.427(12) .
C12 N11 1.450(13) .
C12 H12C 0.9700 .
C12 H12D 0.9700 .
C13 O3 1.215(12) .
C13 N10 1.347(14) .
C13 N9 1.422(13) .
C14 N9 1.442(12) .
C14 N11 1.466(13) .
C14 C15 1.547(15) .
C14 H14 0.9800 .
C15 N12 1.452(12) .
C15 N10 1.488(14) .
C15 H15 0.9800 .
C16 O16 1.225(12) .
C16 N11 1.354(12) .
C16 N12 1.366(13) .
C17 N13 1.424(15) .
C17 N10 1.439(15) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N12 1.447(12) .
C18 N15 1.461(13) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O4 1.248(13) .
C19 N13 1.358(15) .
C19 N14 1.382(15) .
C20 N13 1.447(13) .
C20 N15 1.483(13) .
C20 C21 1.493(15) .
C20 H20 0.9800 .
C21 N16 1.426(14) .
C21 N14 1.485(13) .
C21 H21 0.9800 .
C22 O17 1.219(12) .
C22 N16 1.389(13) .
C22 N15 1.399(14) .
C23 N17 1.434(14) .
C23 N14 1.450(14) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 N19 1.435(14) .
C24 N16 1.441(14) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 O5 1.220(12) .
C25 N17 1.365(11) .
C25 N18 1.388(13) .
C26 N17 1.430(13) .
C26 N19 1.466(13) .
C26 C27 1.536(15) .
C26 H26 0.9800 .
C27 N20 1.419(13) .
C27 N18 1.451(13) .
C27 H27 0.9800 .
C28 O18 1.263(12) .
C28 N20 1.377(13) .
C28 N19 1.385(13) .
C29 N18 1.442(12) .
C29 N21 1.461(12) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N20 1.401(13) .
C30 N23 1.425(13) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 O6 1.235(11) .
C31 N22 1.347(12) .
C31 N21 1.375(13) .
C32 N21 1.458(13) .
C32 N23 1.463(12) .
C32 C33 1.553(14) .
C32 H32 0.9800 .
C33 N22 1.425(12) .
C33 N24 1.456(12) .
C33 H33 0.9800 .
C34 O19 1.241(11) .
C34 N24 1.336(13) .
C34 N23 1.368(12) .
C35 N25 1.395(12) .
C35 N22 1.457(12) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 N27 1.441(11) .
C36 N24 1.458(11) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 O7 1.212(11) .
C37 N25 1.367(12) .
C37 N26 1.381(12) .
C38 N25 1.469(11) .
C38 N27 1.475(10) .
C38 C39 1.512(12) .
C38 H38 0.9800 .
C39 N28 1.448(11) .
C39 N26 1.469(11) .
C39 H39 0.9800 .
C40 O20 1.227(10) .
C40 N28 1.331(11) .
C40 N27 1.358(11) .
C41 N26 1.429(12) .
C41 N29 1.476(12) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 N31 1.433(11) .
C42 N28 1.435(11) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 O8 1.206(13) .
C43 N29 1.384(13) .
C43 N30 1.391(13) .
C44 N29 1.437(12) .
C44 N31 1.469(11) .
C44 C45 1.524(14) .
C44 H44 0.9800 .
C45 N30 1.431(12) .
C45 N32 1.456(11) .
C45 H45 0.9800 .
C46 O21 1.209(11) .
C46 N32 1.366(11) .
C46 N31 1.365(12) .
C47 N33 1.426(16) .
C47 N30 1.458(13) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 N35 1.427(13) .
C48 N32 1.446(13) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 O9 1.223(15) .
C49 N34 1.371(18) .
C49 N33 1.398(14) .
C50 N33 1.447(14) .
C50 N35 1.451(12) .
C50 C51 1.564(16) .
C50 H50 0.9800 .
C51 N36 1.432(14) .
C51 N34 1.442(14) .
C51 H51 0.9800 .
C52 O22 1.182(13) .
C52 N36 1.393(13) .
C52 N35 1.412(14) .
C53 N34 1.440(15) .
C53 N37 1.444(19) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 N36 1.452(15) .
C54 N39 1.473(17) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 O10 1.213(19) .
C55 N37 1.367(17) .
C55 N38 1.39(2) .
C56 N39 1.428(19) .
C56 N37 1.49(2) .
C56 C57 1.50(2) .
C56 H56 0.9800 .
C57 N40 1.42(2) .
C57 N38 1.442(19) .
C57 H57 0.9800 .
C58 O23 1.238(19) .
C58 N39 1.34(2) .
C58 N40 1.372(18) .
C59 N41 1.42(3) .
C59 N38 1.495(19) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 N40 1.45(2) .
C60 N43 1.459(19) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 O11 1.23(3) .
C61 N41 1.36(2) .
C61 N42 1.39(3) .
C62 N41 1.43(3) .
C62 N43 1.48(2) .
C62 C63 1.53(2) .
C62 H62 0.9800 .
C63 N42 1.39(2) .
C63 N44 1.49(2) .
C63 H63 0.9800 .
C64 O24 1.18(2) .
C64 N44 1.33(2) .
C64 N43 1.43(3) .
C65 N42 1.407(19) .
C65 N45 1.483(18) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 N47 1.440(15) .
C66 N44 1.47(2) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 O12 1.218(19) .
C67 N46 1.371(19) .
C67 N45 1.377(18) .
C68 N47 1.48(2) .
C68 N45 1.47(2) .
C68 C69 1.506(18) .
C68 H68 0.9800 .
C69 N46 1.410(17) .
C69 N48 1.474(16) .
C69 H69 0.9800 .
C70 O25 1.200(14) .
C70 N47 1.358(16) .
C70 N48 1.408(14) .
C71 N49 1.425(13) .
C71 N46 1.437(14) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 N51 1.432(11) .
C72 N48 1.437(15) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C73 O13 1.250(12) .
C73 N50 1.349(11) .
C73 N49 1.379(11) .
C74 N49 1.460(12) .
C74 N51 1.478(13) .
C74 C75 1.548(13) .
C74 H74 0.9800 .
C75 N50 1.451(11) .
C75 N52 1.477(12) .
C75 H75 0.9800 .
C76 O26 1.195(13) .
C76 N52 1.367(12) .
C76 N51 1.381(14) .
C77 N1 1.423(10) .
C77 N50 1.426(11) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 N52 1.453(13) .
C78 N3 1.485(11) .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
O20 Dy1 2.341(6) 1_655
O21 Dy1 2.374(6) 1_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 0.005 0.002 5382 2420 ' '
2 0.452 0.164 0.114 35 17 ' '
3 0.973 0.145 0.224 37 30 ' '
4 0.027 0.645 0.276 37 30 ' '
5 0.548 0.664 0.386 35 15 ' '
6 0.452 0.336 0.614 35 18 ' '
7 0.973 0.355 0.724 37 30 ' '
8 1.027 0.855 0.776 37 30 ' '
9 0.548 0.836 0.886 35 15 ' '
