#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:39:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180480 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/49/7214981.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_7214981
loop_
_publ_author_name
'Chen, Kai'
'Liang, Li-Li'
'Liu, Hao-Jing'
'Zhang, Yun-Qian'
'Xue, Sai-Feng'
'Tao, Zhu'
'Xiao, Xin'
'Zhu, Qian-Jiang'
'Lindoy, Leonard F.'
'Wei, Gang'
_publ_section_title
;
 Hydroquinone-assisted assembly of coordination polymers from lanthanides
 and cucurbit[5]uril
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              7994
_journal_paper_doi               10.1039/c2ce26200b
_journal_volume                  14
_journal_year                    2012
_chemical_absolute_configuration ' R '
_chemical_formula_sum            'C36 H64 Cl Er N22 O32'
_chemical_formula_weight         1519.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.465(5)
_cell_length_b                   14.465(3)
_cell_length_c                   45.866(12)
_cell_measurement_temperature    223(2)
_cell_volume                     8311(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            56552
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_T_max  0.7085
_exptl_absorpt_correction_T_min  0.6067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4650
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         1.484
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.045(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         10108
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0437P)²+24.9898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                9756
_reflns_number_total             10108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26200b.txt
_cod_data_source_block           02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7214981
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, x, z+1/6'
'y, -x+y, z+5/6'
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 0.4845(3) 0.3347(3) 0.56214(12) 0.0307(9) Uani 1 1 d .
O2W O 0.4633(3) 0.0230(3) 0.56386(11) 0.0291(9) Uani 1 1 d .
O3W O 0.6728(4) 0.1705(4) 0.57256(10) 0.0301(10) Uani 1 1 d .
O4W O 0.6771(3) 0.3683(3) 0.54501(9) 0.0269(9) Uani 1 1 d .
Er1 Er 0.535555(18) 0.206894(18) 0.561789(18) 0.01742(7) Uani 1 1 d .
N21 N -0.0576(8) 0.1563(10) 0.5709(2) 0.082(2) Uani 1 1 d .
O11 O 0.0204(6) 0.2426(7) 0.5686(3) 0.116(4) Uani 1 1 d .
O12 O -0.1219(7) 0.1082(7) 0.55150(19) 0.099(3) Uani 1 1 d .
O13 O -0.0750(9) 0.1176(10) 0.5959(3) 0.139(5) Uani 1 1 d .
N22 N -0.1441(7) 0.2754(9) 0.62604(19) 0.082(2) Uani 1 1 d D
O14 O -0.1442(8) 0.3090(8) 0.6009(2) 0.148(6) Uani 1 1 d D
O15 O -0.0689(7) 0.3413(10) 0.6416(4) 0.331(17) Uani 1 1 d D
O16 O -0.2136(8) 0.1839(10) 0.6342(4) 0.174(6) Uani 1 1 d D
Cl1 Cl 0.8295(5) 0.3961(5) 0.50867(18) 0.095(2) Uani 0.50 1 d P
Cl2 Cl 0.9602(7) 0.9459(6) 0.65065(17) 0.118(3) Uani 0.50 1 d P
C31 C 0.9455(8) 0.7316(6) 0.5711(2) 0.092(5) Uani 1 1 d D
C32 C 0.9705(7) 0.8267(6) 0.5845(2) 0.064(3) Uani 1 1 d D
H32 H 1.0158 0.8511 0.6008 0.077 Uiso 1 1 calc R
C33 C 0.9271(6) 0.8849(6) 0.57315(16) 0.053(2) Uani 1 1 d D
H33 H 0.9438 0.9501 0.5820 0.063 Uiso 1 1 calc R
C34 C 0.8599(5) 0.8506(6) 0.54930(16) 0.054(2) Uani 1 1 d D
C35 C 0.8336(6) 0.7540(6) 0.5367(2) 0.077(4) Uani 1 1 d D
H35 H 0.7869 0.7288 0.5206 0.092 Uiso 1 1 calc R
C36 C 0.8762(8) 0.6947(7) 0.5477(2) 0.102(6) Uani 1 1 d D
H36 H 0.8580 0.6285 0.5392 0.122 Uiso 1 1 calc R
O17 O 0.9895(8) 0.6717(7) 0.5832(3) 0.146(6) Uani 1 1 d .
H17 H 0.9646 0.6135 0.5746 0.220 Uiso 1 1 calc R
O18 O 0.8145(5) 0.9045(6) 0.53677(16) 0.0695(19) Uani 1 1 d .
H18 H 0.8347 0.9617 0.5455 0.104 Uiso 1 1 calc R
C1 C 0.6516(4) 0.3108(4) 0.62870(11) 0.0146(10) Uani 1 1 d .
C2 C 0.7528(5) 0.3871(5) 0.67099(13) 0.0232(12) Uani 1 1 d .
H2 H 0.8262 0.3999 0.6737 0.028 Uiso 1 1 calc R
C3 C 0.6674(4) 0.2686(5) 0.67646(12) 0.0202(11) Uani 1 1 d .
H3 H 0.7005 0.2261 0.6826 0.024 Uiso 1 1 calc R
C4 C 0.6407(4) 0.3818(4) 0.70784(12) 0.0207(11) Uani 1 1 d .
C5 C 0.5312(5) 0.1234(4) 0.64185(13) 0.0217(12) Uani 1 1 d .
H5A H 0.5417 0.1070 0.6218 0.026 Uiso 1 1 calc R
H5B H 0.5385 0.0737 0.6549 0.026 Uiso 1 1 calc R
C6 C 0.5069(6) 0.1889(5) 0.71126(14) 0.0248(13) Uani 1 1 d .
H6A H 0.5155 0.1260 0.7123 0.030 Uiso 1 1 calc R
H6B H 0.4959 0.2062 0.7312 0.030 Uiso 1 1 calc R
C7 C 0.3731(5) 0.1227(4) 0.62286(12) 0.0199(11) Uani 1 1 d .
C8 C 0.3686(5) 0.0790(5) 0.67192(14) 0.0253(13) Uani 1 1 d .
H8 H 0.3573 0.0099 0.6794 0.030 Uiso 1 1 calc R
C9 C 0.2610(4) 0.0736(4) 0.66367(12) 0.0186(11) Uani 1 1 d .
H9 H 0.2002 -0.0001 0.6655 0.022 Uiso 1 1 calc R
C10 C 0.3404(4) 0.1930(4) 0.70264(12) 0.0209(11) Uani 1 1 d .
C11 C 0.1952(5) 0.1020(4) 0.61498(13) 0.0241(12) Uani 1 1 d .
H11A H 0.1268 0.0412 0.6211 0.029 Uiso 1 1 calc R
H11B H 0.2088 0.0886 0.5949 0.029 Uiso 1 1 calc R
C12 C 0.1669(5) 0.1663(5) 0.68640(14) 0.0256(12) Uani 1 1 d .
H12A H 0.1639 0.1902 0.7062 0.031 Uiso 1 1 calc R
H12B H 0.0993 0.1005 0.6827 0.031 Uiso 1 1 calc R
C13 C 0.2325(4) 0.2757(5) 0.59464(12) 0.0203(12) Uani 1 1 d .
C14 C 0.1293(4) 0.2228(5) 0.63709(12) 0.0208(11) Uani 1 1 d .
H14 H 0.0528 0.1676 0.6380 0.025 Uiso 1 1 calc R
C15 C 0.1454(4) 0.3302(4) 0.62629(13) 0.0198(11) Uani 1 1 d .
H15 H 0.0773 0.3245 0.6200 0.024 Uiso 1 1 calc R
C16 C 0.2064(4) 0.3476(4) 0.67456(12) 0.0184(11) Uani 1 1 d .
C17 C 0.2451(4) 0.4472(5) 0.58250(12) 0.0199(11) Uani 1 1 d .
H17A H 0.2501 0.4256 0.5626 0.024 Uiso 1 1 calc R
H17B H 0.1864 0.4626 0.5830 0.024 Uiso 1 1 calc R
C18 C 0.2197(4) 0.5100(4) 0.65172(12) 0.0165(11) Uani 1 1 d .
H18A H 0.1695 0.5192 0.6394 0.020 Uiso 1 1 calc R
H18B H 0.2143 0.5323 0.6715 0.020 Uiso 1 1 calc R
C19 C 0.4399(4) 0.5646(4) 0.57829(11) 0.0167(11) Uani 1 1 d .
C20 C 0.3536(4) 0.6206(4) 0.61171(13) 0.0201(11) Uani 1 1 d .
H20 H 0.3160 0.6592 0.6060 0.024 Uiso 1 1 calc R
C21 C 0.4770(4) 0.6966(4) 0.61383(12) 0.0181(11) Uani 1 1 d .
H21 H 0.4980 0.7720 0.6101 0.022 Uiso 1 1 calc R
C22 C 0.4121(4) 0.6128(4) 0.65821(12) 0.0193(11) Uani 1 1 d .
C23 C 0.6300(4) 0.6915(5) 0.58719(13) 0.0221(12) Uani 1 1 d .
H23A H 0.6394 0.6700 0.5676 0.027 Uiso 1 1 calc R
H23B H 0.6692 0.7697 0.5879 0.027 Uiso 1 1 calc R
C24 C 0.6022(4) 0.7505(4) 0.65746(12) 0.0181(11) Uani 1 1 d .
H24A H 0.5870 0.7633 0.6774 0.022 Uiso 1 1 calc R
H24B H 0.6370 0.8193 0.6473 0.022 Uiso 1 1 calc R
C25 C 0.7003(4) 0.5756(4) 0.60111(12) 0.0159(10) Uani 1 1 d .
C26 C 0.7372(4) 0.7132(4) 0.63307(12) 0.0164(10) Uani 1 1 d .
H26 H 0.7903 0.7874 0.6277 0.020 Uiso 1 1 calc R
C27 C 0.7919(4) 0.6510(4) 0.64435(13) 0.0199(11) Uani 1 1 d .
H27 H 0.8700 0.6984 0.6465 0.024 Uiso 1 1 calc R
C28 C 0.6784(4) 0.6483(4) 0.68011(13) 0.0196(12) Uani 1 1 d .
C29 C 0.7993(4) 0.4937(4) 0.62219(12) 0.0186(11) Uani 1 1 d .
H29A H 0.8726 0.5265 0.6295 0.022 Uiso 1 1 calc R
H29B H 0.7990 0.4695 0.6022 0.022 Uiso 1 1 calc R
C30 C 0.7800(4) 0.5603(5) 0.69295(12) 0.0207(12) Uani 1 1 d .
H30A H 0.8565 0.5890 0.6897 0.025 Uiso 1 1 calc R
H30B H 0.7714 0.5817 0.7126 0.025 Uiso 1 1 calc R
N1 N 0.7312(4) 0.4020(4) 0.64012(10) 0.0192(9) Uani 1 1 d .
N2 N 0.6133(4) 0.2323(4) 0.64894(11) 0.0214(10) Uani 1 1 d .
N3 N 0.7273(4) 0.4457(4) 0.69183(10) 0.0215(10) Uani 1 1 d .
N4 N 0.6042(4) 0.2774(4) 0.69988(11) 0.0239(10) Uani 1 1 d .
N5 N 0.4261(4) 0.1082(4) 0.64467(11) 0.0217(10) Uani 1 1 d .
N6 N 0.2781(4) 0.1080(4) 0.63350(11) 0.0200(10) Uani 1 1 d .
N7 N 0.4130(4) 0.1626(4) 0.69417(11) 0.0252(11) Uani 1 1 d .
N8 N 0.2534(4) 0.1433(4) 0.68472(12) 0.0250(11) Uani 1 1 d .
N9 N 0.1862(4) 0.1978(4) 0.61533(12) 0.0241(10) Uani 1 1 d .
N10 N 0.2201(4) 0.3587(4) 0.60220(11) 0.0218(10) Uani 1 1 d .
N11 N 0.1785(4) 0.2474(4) 0.66577(11) 0.0203(10) Uani 1 1 d .
N12 N 0.1888(4) 0.3979(4) 0.65215(10) 0.0180(9) Uani 1 1 d .
N13 N 0.3437(4) 0.5438(4) 0.58961(14) 0.0244(12) Uani 1 1 d .
N14 N 0.5181(4) 0.6543(4) 0.59171(10) 0.0160(9) Uani 1 1 d .
N15 N 0.3267(3) 0.5782(4) 0.64103(11) 0.0192(10) Uani 1 1 d .
N16 N 0.5028(3) 0.6806(3) 0.64307(10) 0.0179(9) Uani 1 1 d .
N17 N 0.6765(3) 0.6523(3) 0.60808(10) 0.0179(9) Uani 1 1 d .
N18 N 0.7671(4) 0.5734(4) 0.62162(11) 0.0198(9) Uani 1 1 d .
N19 N 0.6754(3) 0.7098(3) 0.65861(10) 0.0155(9) Uani 1 1 d .
N20 N 0.7416(4) 0.6085(4) 0.67197(10) 0.0190(9) Uani 1 1 d .
O1 O 0.6212(3) 0.3014(3) 0.60291(9) 0.0228(8) Uani 1 1 d .
O2 O 0.4011(3) 0.1438(3) 0.59739(9) 0.0231(9) Uani 1 1 d .
O3 O 0.2776(3) 0.2700(3) 0.57253(9) 0.0240(9) Uani 1 1 d .
O4 O 0.4524(3) 0.5136(3) 0.55925(10) 0.0253(8) Uani 1 1 d .
O5 O 0.6672(3) 0.5190(3) 0.57926(8) 0.0207(8) Uani 1 1 d .
O6 O 0.6039(3) 0.4101(3) 0.72776(10) 0.0256(8) Uani 1 1 d .
O7 O 0.3500(3) 0.2492(3) 0.72315(9) 0.0263(9) Uani 1 1 d .
O8 O 0.2412(3) 0.3846(3) 0.69886(9) 0.0209(8) Uani 1 1 d .
O9 O 0.4136(3) 0.5894(3) 0.68427(9) 0.0213(8) Uani 1 1 d .
O10 O 0.6338(3) 0.6327(3) 0.70440(9) 0.0247(9) 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'
Er Er -0.2586 4.9576 '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
O1 Er1 O9 135.02(14) . 6_554
O1 Er1 O1W 79.10(16) . .
O9 Er1 O1W 116.04(16) 6_554 .
O1 Er1 O2W 116.63(15) . .
O9 Er1 O2W 79.30(15) 6_554 .
O1W Er1 O2W 140.86(14) . .
O1 Er1 O8 146.35(14) . 6_554
O9 Er1 O8 75.64(14) 6_554 6_554
O1W Er1 O8 73.04(14) . 6_554
O2W Er1 O8 77.07(15) . 6_554
O1 Er1 O4W 74.52(15) . .
O9 Er1 O4W 72.01(14) 6_554 .
O1W Er1 O4W 70.94(15) . .
O2W Er1 O4W 145.67(15) . .
O8 Er1 O4W 112.45(15) 6_554 .
O1 Er1 O2 75.84(14) . .
O9 Er1 O2 146.60(15) 6_554 .
O1W Er1 O2 76.80(15) . .
O2W Er1 O2 73.46(15) . .
O8 Er1 O2 79.69(14) 6_554 .
O4W Er1 O2 139.45(14) . .
O1 Er1 O3W 72.27(14) . .
O9 Er1 O3W 74.55(14) 6_554 .
O1W Er1 O3W 145.45(15) . .
O2W Er1 O3W 71.41(15) . .
O8 Er1 O3W 139.80(14) 6_554 .
O4W Er1 O3W 82.92(16) . .
O2 Er1 O3W 113.33(15) . .
O11 N21 O12 125.5(11) . .
O11 N21 O13 115.1(10) . .
O12 N21 O13 119.3(12) . .
O15 N22 O14 113.5(14) . .
O15 N22 O16 124.5(14) . .
O14 N22 O16 121.9(12) . .
C36 C31 C32 120.6(9) . .
C36 C31 O17 121.9(9) . .
C32 C31 O17 117.4(10) . .
C33 C32 C31 117.9(9) . .
C33 C32 H32 121.0 . .
C31 C32 H32 121.0 . .
C32 C33 C34 122.2(8) . .
C32 C33 H33 118.9 . .
C34 C33 H33 118.9 . .
O18 C34 C35 115.6(7) . .
O18 C34 C33 125.3(6) . .
C35 C34 C33 119.1(8) . .
C34 C35 C36 119.6(9) . .
C34 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
C35 C36 C31 120.6(10) . .
C35 C36 H36 119.7 . .
C31 C36 H36 119.7 . .
C31 O17 H17 109.5 . .
C34 O18 H18 109.5 . .
O1 C1 N1 123.9(5) . .
O1 C1 N2 125.9(5) . .
N1 C1 N2 110.2(5) . .
N3 C2 N1 114.3(5) . .
N3 C2 C3 104.2(5) . .
N1 C2 C3 101.8(4) . .
N3 C2 H2 111.9 . .
N1 C2 H2 111.9 . .
C3 C2 H2 111.9 . .
N2 C3 N4 115.4(5) . .
N2 C3 C2 104.4(4) . .
N4 C3 C2 102.1(4) . .
N2 C3 H3 111.5 . .
N4 C3 H3 111.5 . .
C2 C3 H3 111.5 . .
O6 C4 N3 126.1(5) . .
O6 C4 N4 124.8(5) . .
N3 C4 N4 108.9(5) . .
N5 C5 N2 112.0(4) . .
N5 C5 H5A 109.2 . .
N2 C5 H5A 109.2 . .
N5 C5 H5B 109.2 . .
N2 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
N7 C6 N4 114.1(5) . .
N7 C6 H6A 108.7 . .
N4 C6 H6A 108.7 . .
N7 C6 H6B 108.7 . .
N4 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
O2 C7 N5 127.5(5) . .
O2 C7 N6 123.9(5) . .
N5 C7 N6 108.5(5) . .
N5 C8 N7 114.3(5) . .
N5 C8 C9 102.6(5) . .
N7 C8 C9 103.0(4) . .
N5 C8 H8 112.1 . .
N7 C8 H8 112.1 . .
C9 C8 H8 112.1 . .
N8 C9 N6 117.4(4) . .
N8 C9 C8 103.0(4) . .
N6 C9 C8 102.6(4) . .
N8 C9 H9 111.0 . .
N6 C9 H9 111.0 . .
C8 C9 H9 111.0 . .
O7 C10 N8 126.1(6) . .
O7 C10 N7 125.8(5) . .
N8 C10 N7 108.0(5) . .
N6 C11 N9 113.9(5) . .
N6 C11 H11A 108.8 . .
N9 C11 H11A 108.8 . .
N6 C11 H11B 108.8 . .
N9 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
N8 C12 N11 112.8(5) . .
N8 C12 H12A 109.0 . .
N11 C12 H12A 109.0 . .
N8 C12 H12B 109.0 . .
N11 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
O3 C13 N10 125.7(5) . .
O3 C13 N9 125.1(5) . .
N10 C13 N9 109.2(5) . .
N9 C14 N11 114.5(5) . .
N9 C14 C15 102.3(4) . .
N11 C14 C15 103.7(4) . .
N9 C14 H14 111.9 . .
N11 C14 H14 111.9 . .
C15 C14 H14 111.9 . .
N10 C15 N12 114.6(4) . .
N10 C15 C14 104.3(4) . .
N12 C15 C14 102.3(4) . .
N10 C15 H15 111.7 . .
N12 C15 H15 111.7 . .
C14 C15 H15 111.7 . .
O8 C16 N12 126.8(5) . .
O8 C16 N11 124.9(5) . .
N12 C16 N11 108.3(5) . .
N13 C17 N10 113.6(5) . .
N13 C17 H17A 108.9 . .
N10 C17 H17A 108.9 . .
N13 C17 H17B 108.9 . .
N10 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
N15 C18 N12 113.2(4) . .
N15 C18 H18A 108.9 . .
N12 C18 H18A 108.9 . .
N15 C18 H18B 108.9 . .
N12 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
O4 C19 N14 126.5(5) . .
O4 C19 N13 125.7(5) . .
N14 C19 N13 107.7(5) . .
N15 C20 N13 114.8(5) . .
N15 C20 C21 102.2(4) . .
N13 C20 C21 102.9(4) . .
N15 C20 H20 112.0 . .
N13 C20 H20 112.0 . .
C21 C20 H20 112.0 . .
N16 C21 N14 112.8(4) . .
N16 C21 C20 103.9(4) . .
N14 C21 C20 102.9(4) . .
N16 C21 H21 112.2 . .
N14 C21 H21 112.2 . .
C20 C21 H21 112.2 . .
O9 C22 N15 127.1(5) . .
O9 C22 N16 122.7(5) . .
N15 C22 N16 110.2(5) . .
N17 C23 N14 114.6(5) . .
N17 C23 H23A 108.6 . .
N14 C23 H23A 108.6 . .
N17 C23 H23B 108.6 . .
N14 C23 H23B 108.6 . .
H23A C23 H23B 107.6 . .
N16 C24 N19 114.1(4) . .
N16 C24 H24A 108.7 . .
N19 C24 H24A 108.7 . .
N16 C24 H24B 108.7 . .
N19 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
O5 C25 N17 124.4(5) . .
O5 C25 N18 126.4(5) . .
N17 C25 N18 109.3(5) . .
N17 C26 N19 116.2(4) . .
N17 C26 C27 104.0(4) . .
N19 C26 C27 101.2(4) . .
N17 C26 H26 111.6 . .
N19 C26 H26 111.6 . .
C27 C26 H26 111.6 . .
N20 C27 N18 115.5(4) . .
N20 C27 C26 104.2(4) . .
N18 C27 C26 102.1(4) . .
N20 C27 H27 111.5 . .
N18 C27 H27 111.5 . .
C26 C27 H27 111.5 . .
O10 C28 N19 126.1(5) . .
O10 C28 N20 124.5(5) . .
N19 C28 N20 109.3(5) . .
N18 C29 N1 113.5(4) . .
N18 C29 H29A 108.9 . .
N1 C29 H29A 108.9 . .
N18 C29 H29B 108.9 . .
N1 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
N3 C30 N20 114.8(4) . .
N3 C30 H30A 108.6 . .
N20 C30 H30A 108.6 . .
N3 C30 H30B 108.6 . .
N20 C30 H30B 108.6 . .
H30A C30 H30B 107.5 . .
C1 N1 C29 122.1(5) . .
C1 N1 C2 111.5(4) . .
C29 N1 C2 125.2(4) . .
C1 N2 C3 112.1(5) . .
C1 N2 C5 121.7(5) . .
C3 N2 C5 126.1(5) . .
C4 N3 C30 123.3(5) . .
C4 N3 C2 112.5(5) . .
C30 N3 C2 123.8(5) . .
C4 N4 C6 123.0(5) . .
C4 N4 C3 112.2(5) . .
C6 N4 C3 124.4(5) . .
C7 N5 C5 123.8(5) . .
C7 N5 C8 113.7(5) . .
C5 N5 C8 122.4(5) . .
C7 N6 C11 122.8(5) . .
C7 N6 C9 112.2(5) . .
C11 N6 C9 123.4(5) . .
C10 N7 C6 121.8(5) . .
C10 N7 C8 111.7(5) . .
C6 N7 C8 124.3(5) . .
C10 N8 C9 113.6(5) . .
C10 N8 C12 121.3(5) . .
C9 N8 C12 125.0(5) . .
C13 N9 C14 112.2(5) . .
C13 N9 C11 122.6(5) . .
C14 N9 C11 125.3(5) . .
C13 N10 C15 110.8(5) . .
C13 N10 C17 122.7(5) . .
C15 N10 C17 122.9(4) . .
C16 N11 C12 121.5(5) . .
C16 N11 C14 112.2(5) . .
C12 N11 C14 123.2(5) . .
C16 N12 C18 125.1(5) . .
C16 N12 C15 112.8(5) . .
C18 N12 C15 121.7(4) . .
C19 N13 C17 121.9(5) . .
C19 N13 C20 113.2(5) . .
C17 N13 C20 124.5(5) . .
C19 N14 C23 122.0(4) . .
C19 N14 C21 113.2(4) . .
C23 N14 C21 124.1(5) . .
C22 N15 C18 122.1(5) . .
C22 N15 C20 112.7(4) . .
C18 N15 C20 125.1(4) . .
C22 N16 C24 122.2(5) . .
C22 N16 C21 110.8(5) . .
C24 N16 C21 124.2(4) . .
C25 N17 C23 121.7(5) . .
C25 N17 C26 111.2(4) . .
C23 N17 C26 123.3(4) . .
C25 N18 C27 112.8(4) . .
C25 N18 C29 123.2(5) . .
C27 N18 C29 123.7(5) . .
C28 N19 C24 124.7(4) . .
C28 N19 C26 112.9(4) . .
C24 N19 C26 121.2(4) . .
C28 N20 C27 111.5(5) . .
C28 N20 C30 121.5(5) . .
C27 N20 C30 123.8(4) . .
C1 O1 Er1 154.4(4) . .
C7 O2 Er1 150.1(4) . .
C16 O8 Er1 147.8(4) . 5
C22 O9 Er1 149.4(4) . 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Er1 2.308(4) .
O2W Er1 2.323(4) .
O3W Er1 2.347(4) .
O4W Er1 2.335(4) .
Er1 O1 2.295(4) .
Er1 O9 2.295(4) 6_554
Er1 O8 2.335(4) 6_554
Er1 O2 2.347(4) .
N21 O11 1.198(13) .
N21 O12 1.221(10) .
N21 O13 1.244(16) .
N22 O15 1.250(2) .
N22 O14 1.252(2) .
N22 O16 1.253(2) .
C31 C36 1.380(2) .
C31 C32 1.380(2) .
C31 O17 1.419(14) .
C32 C33 1.380(2) .
C32 H32 0.9400 .
C33 C34 1.380(2) .
C33 H33 0.9400 .
C34 O18 1.372(11) .
C34 C35 1.379(2) .
C35 C36 1.380(2) .
C35 H35 0.9400 .
C36 H36 0.9400 .
O17 H17 0.8300 .
O18 H18 0.8300 .
C1 O1 1.245(7) .
C1 N1 1.349(7) .
C1 N2 1.352(7) .
C2 N3 1.443(7) .
C2 N1 1.489(8) .
C2 C3 1.553(8) .
C2 H2 0.9900 .
C3 N2 1.439(7) .
C3 N4 1.457(7) .
C3 H3 0.9900 .
C4 O6 1.225(7) .
C4 N3 1.343(8) .
C4 N4 1.377(8) .
C5 N5 1.429(7) .
C5 N2 1.459(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.445(8) .
C6 N4 1.445(9) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.224(7) .
C7 N5 1.339(7) .
C7 N6 1.372(7) .
C8 N5 1.442(8) .
C8 N7 1.463(8) .
C8 C9 1.566(8) .
C8 H8 0.9900 .
C9 N8 1.439(7) .
C9 N6 1.449(7) .
C9 H9 0.9900 .
C10 O7 1.205(7) .
C10 N8 1.367(8) .
C10 N7 1.383(8) .
C11 N6 1.436(8) .
C11 N9 1.455(7) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.449(8) .
C12 N11 1.450(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.231(7) .
C13 N10 1.344(8) .
C13 N9 1.366(8) .
C14 N9 1.449(7) .
C14 N11 1.453(7) .
C14 C15 1.534(8) .
C14 H14 0.9900 .
C15 N10 1.454(7) .
C15 N12 1.465(7) .
C15 H15 0.9900 .
C16 O8 1.230(7) .
C16 N12 1.356(7) .
C16 N11 1.357(7) .
C17 N13 1.450(8) .
C17 N10 1.457(7) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N15 1.443(7) .
C18 N12 1.450(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.214(7) .
C19 N14 1.369(7) .
C19 N13 1.370(7) .
C20 N15 1.448(8) .
C20 N13 1.456(8) .
C20 C21 1.563(8) .
C20 H20 0.9900 .
C21 N16 1.441(7) .
C21 N14 1.456(7) .
C21 H21 0.9900 .
C22 O9 1.246(7) .
C22 N15 1.334(7) .
C22 N16 1.370(7) .
C23 N17 1.440(7) .
C23 N14 1.443(7) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.439(7) .
C24 N19 1.448(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.230(7) .
C25 N17 1.354(7) .
C25 N18 1.360(7) .
C26 N17 1.444(7) .
C26 N19 1.460(7) .
C26 C27 1.554(8) .
C26 H26 0.9900 .
C27 N20 1.437(8) .
C27 N18 1.439(7) .
C27 H27 0.9900 .
C28 O10 1.250(7) .
C28 N19 1.343(7) .
C28 N20 1.354(7) .
C29 N18 1.443(7) .
C29 N1 1.449(7) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N3 1.438(7) .
C30 N20 1.452(7) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
O8 Er1 2.335(4) 5
O9 Er1 2.295(4) 5
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 -0.063 0.707 0.019 59 30 ' '
2 -0.185 0.251 0.141 95 43 ' '
3 -0.065 0.533 0.312 45 9 ' '
4 -0.033 0.310 0.440 34 11 ' '
5 0.064 0.293 0.520 58 29 ' '
6 0.185 0.749 0.641 95 43 ' '
7 0.064 0.467 0.812 45 9 ' '
8 0.034 0.690 0.939 33 11 ' '
9 0.230 0.937 0.186 60 30 ' '
10 0.049 0.511 0.597 10 8 ' '
11 0.254 0.434 0.974 93 43 ' '
12 0.293 0.230 0.353 59 29 ' '
13 0.310 0.343 0.273 32 11 ' '
14 0.336 0.032 0.106 31 11 ' '
15 0.436 0.185 0.807 95 43 ' '
16 0.402 0.935 0.479 45 9 ' '
17 0.467 0.402 0.645 45 9 ' '
18 0.533 0.598 0.145 45 9 ' '
19 0.466 0.947 0.266 11 8 ' '
20 0.567 0.819 0.308 93 43 ' '
21 0.492 0.539 0.928 11 9 ' '
22 0.519 0.467 0.432 11 8 ' '
23 0.598 0.064 0.979 45 8 ' '
24 0.539 0.046 0.762 11 9 ' '
25 0.748 0.567 0.475 92 43 ' '
26 0.773 1.064 0.685 59 29 ' '
27 0.663 0.968 0.606 31 11 ' '
28 0.709 0.773 0.852 59 29 ' '
29 0.696 0.664 0.772 31 11 ' '
30 0.951 0.489 0.097 10 8 ' '
