#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:58:54 +0200 (lun 06 de sep de 2021) $
#$Revision: 268723 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/77/7707703.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_7707703
loop_
_publ_author_name
'Jiao, Yushu'
'Sarwar, Sidra'
'Sanz, Sergio'
'van Leusen, Jan'
'Izarova, Natalya V.'
'Campbell, Cameron L.'
'Brechin, Euan K.'
'Dalgarno, Scott J.'
'Kögerler, Paul'
_publ_section_title
;
 Exploiting complementary ligands for the construction of square
 antiprismatic monometallic lanthanide SMMs.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9648
_journal_page_last               9654
_journal_paper_doi               10.1039/d1dt00359c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C74 H111 N2 O8 Y'
_chemical_formula_weight         1245.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-16 deposited with the CCDC.	2021-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.819(5)
_cell_length_b                   16.065(3)
_cell_length_c                   21.035(4)
_cell_measurement_reflns_used    9373
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.28
_cell_measurement_theta_min      1.62
_cell_volume                     6945(3)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017) 
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41717
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.114
_diffrn_source                   'Genix Mo'
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.9273
_exptl_absorpt_correction_T_min  0.7834
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration.
Afterwards scaling of reflection intensities was performed 
within STOE LANA.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.606
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.486(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         12916
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1123P)²+2.8558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1760
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_full    0.897
_reflns_Friedel_fraction_max     0.890
_reflns_number_gt                10286
_reflns_number_total             12916
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00359c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7707703--7707706.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7707703
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.775
_shelx_estimated_absorpt_t_max   0.924
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.50726(6) 0.24560(3) 0.48778(6) 0.02355(16) Uani 1 1 d . . . . .
O1 O 0.4262(3) 0.1917(3) 0.5265(3) 0.0224(12) Uani 1 1 d . . . . .
O2 O 0.4529(3) 0.1514(3) 0.4071(3) 0.0257(13) Uani 1 1 d . . . . .
O3 O 0.5885(3) 0.1816(3) 0.4523(3) 0.0239(12) Uani 1 1 d . . . . .
O4 O 0.5626(3) 0.1575(3) 0.5741(3) 0.0280(13) Uani 1 1 d . . . . .
O1A1 O 0.4073(3) 0.3197(3) 0.4248(3) 0.0274(13) Uani 1 1 d . . . . .
O2A1 O 0.5052(3) 0.3214(4) 0.3908(3) 0.0301(14) Uani 1 1 d . . . . .
C1A1 C 0.2990(5) 0.3424(6) 0.3290(5) 0.038(2) Uani 1 1 d . . . . .
H1AA H 0.275717 0.352044 0.275666 0.057 Uiso 1 1 calc R U . . .
H1AB H 0.282434 0.291754 0.339718 0.057 Uiso 1 1 calc R U . . .
H1AC H 0.292364 0.389964 0.353642 0.057 Uiso 1 1 calc R U . . .
C2A1 C 0.3702(4) 0.3326(5) 0.3564(5) 0.030(2) Uani 1 1 d . . . . .
C3A1 C 0.3938(5) 0.3378(6) 0.3059(5) 0.034(2) Uani 1 1 d . . . . .
H3AA H 0.362746 0.344386 0.255056 0.041 Uiso 1 1 calc R U . . .
C4A1 C 0.4580(5) 0.3340(5) 0.3261(5) 0.030(2) Uani 1 1 d . . . . .
C5A1 C 0.4768(5) 0.3469(6) 0.2673(5) 0.043(2) Uani 1 1 d . . . . .
H5AA H 0.437426 0.356095 0.219442 0.065 Uiso 1 1 calc R U . . .
H5AB H 0.505392 0.395453 0.280151 0.065 Uiso 1 1 calc R U . . .
H5AC H 0.499552 0.297392 0.264701 0.065 Uiso 1 1 calc R U . . .
O1A2 O 0.6081(3) 0.3192(4) 0.5484(3) 0.0299(14) Uani 1 1 d . . . . .
O2A2 O 0.5078(3) 0.3350(4) 0.5777(3) 0.0298(13) Uani 1 1 d . . . . .
C1A2 C 0.7163(5) 0.3302(6) 0.6483(5) 0.040(2) Uani 1 1 d . . . . .
H1AD H 0.738558 0.339060 0.701731 0.060 Uiso 1 1 calc R U . . .
H1AE H 0.729739 0.276652 0.638013 0.060 Uiso 1 1 calc R U . . .
H1AF H 0.727845 0.375096 0.625447 0.060 Uiso 1 1 calc R U . . .
C2A2 C 0.6439(4) 0.3300(5) 0.6174(5) 0.0273(19) Uani 1 1 d . . . . .
C3A2 C 0.6210(4) 0.3431(5) 0.6658(5) 0.0290(19) Uani 1 1 d . . . . .
H3AB H 0.652077 0.350128 0.716609 0.035 Uiso 1 1 calc R U . . .
C4A2 C 0.5551(5) 0.3466(5) 0.6441(5) 0.030(2) Uani 1 1 d . . . . .
C5A2 C 0.5353(5) 0.3652(6) 0.7000(5) 0.037(2) Uani 1 1 d . . . . .
H5AD H 0.574203 0.372972 0.748463 0.055 Uiso 1 1 calc R U . . .
H5AE H 0.508950 0.416036 0.685769 0.055 Uiso 1 1 calc R U . . .
H5AF H 0.509656 0.318631 0.702089 0.055 Uiso 1 1 calc R U . . .
C1 C 0.3845(5) 0.2411(5) 0.5422(6) 0.030(2) Uani 1 1 d . . . . .
H1A H 0.392432 0.300277 0.538319 0.045 Uiso 1 1 calc R U . . .
H1B H 0.338987 0.227840 0.506698 0.045 Uiso 1 1 calc R U . . .
H1C H 0.393660 0.229008 0.592163 0.045 Uiso 1 1 calc R U . . .
C3 C 0.6313(5) 0.2297(6) 0.4358(5) 0.031(2) Uani 1 1 d . . . . .
H3A H 0.623252 0.289207 0.437672 0.046 Uiso 1 1 calc R U . . .
H3B H 0.676761 0.217019 0.472243 0.046 Uiso 1 1 calc R U . . .
H3C H 0.622878 0.215255 0.386488 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3326(4) 0.1058(5) 0.3950(4) 0.0274(19) Uani 1 1 d . . . . .
H12A H 0.340110 0.166686 0.400678 0.033 Uiso 1 1 calc R U . . .
H12B H 0.285303 0.095873 0.372435 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5022(4) 0.0922(5) 0.3194(4) 0.0261(18) Uani 1 1 d . . . . .
H23A H 0.505358 0.153382 0.325690 0.031 Uiso 1 1 calc R U . . .
H23B H 0.503675 0.078893 0.274259 0.031 Uiso 1 1 calc R U . . .
C34 C 0.6811(4) 0.1010(5) 0.5873(4) 0.0240(18) Uani 1 1 d . . . . .
H34A H 0.728557 0.090768 0.611986 0.029 Uiso 1 1 calc R U . . .
H34B H 0.673813 0.161803 0.579872 0.029 Uiso 1 1 calc R U . . .
C41 C 0.5108(4) 0.1065(5) 0.6631(4) 0.0231(17) Uani 1 1 d . . . . .
H41D H 0.509331 0.096008 0.708559 0.028 Uiso 1 1 calc R U . . .
H41E H 0.508656 0.167351 0.654945 0.028 Uiso 1 1 calc R U . . .
C101 C 0.4155(4) 0.1068(5) 0.5317(4) 0.0213(17) Uani 1 1 d . . . . .
C102 C 0.4536(4) 0.0656(5) 0.5991(4) 0.0222(16) Uani 1 1 d . . . . .
C103 C 0.4389(4) -0.0181(5) 0.6030(4) 0.0250(17) Uani 1 1 d . . . . .
H10G H 0.462835 -0.046463 0.648660 0.030 Uiso 1 1 calc R U . . .
C104 C 0.3910(4) -0.0612(5) 0.5433(4) 0.0230(17) Uani 1 1 d . . . . .
C105 C 0.3564(4) -0.0202(5) 0.4766(5) 0.0255(18) Uani 1 1 d . . . . .
H10H H 0.324161 -0.049620 0.434813 0.031 Uiso 1 1 calc R U . . .
C106 C 0.3680(4) 0.0651(5) 0.4694(4) 0.0231(17) Uani 1 1 d . . . . .
C107 C 0.3759(4) -0.1523(5) 0.5518(5) 0.0282(18) Uani 1 1 d . . . . .
C108 C 0.4386(4) -0.2038(5) 0.5909(5) 0.040(2) Uani 1 1 d . . . . .
H10A H 0.468567 -0.178434 0.638708 0.060 Uiso 1 1 calc R U . . .
H10B H 0.428245 -0.260657 0.598515 0.060 Uiso 1 1 calc R U . . .
H10C H 0.459043 -0.205202 0.560566 0.060 Uiso 1 1 calc R U . . .
C109 C 0.3430(5) -0.1546(5) 0.5989(6) 0.052(3) Uani 1 1 d . . . . .
H10D H 0.371510 -0.128167 0.646631 0.077 Uiso 1 1 calc R U . . .
H10E H 0.301534 -0.124550 0.573309 0.077 Uiso 1 1 calc R U . . .
H10F H 0.335021 -0.212546 0.606659 0.077 Uiso 1 1 calc R U . . .
C110 C 0.3306(5) -0.1938(5) 0.4778(5) 0.042(2) Uani 1 1 d . . . . .
H11A H 0.290035 -0.162008 0.451635 0.063 Uiso 1 1 calc R U . . .
H11B H 0.351791 -0.195267 0.448223 0.063 Uiso 1 1 calc R U . . .
H11C H 0.320993 -0.250721 0.486171 0.063 Uiso 1 1 calc R U . . .
C201 C 0.4160(4) 0.0973(5) 0.3554(4) 0.0238(17) Uani 1 1 d . . . . .
C202 C 0.3557(4) 0.0718(5) 0.3448(4) 0.0226(17) Uani 1 1 d . . . . .
C203 C 0.3205(4) 0.0111(5) 0.2936(4) 0.0252(18) Uani 1 1 d . . . . .
H20G H 0.279995 -0.005913 0.287894 0.030 Uiso 1 1 calc R U . . .
C204 C 0.3421(4) -0.0267(5) 0.2496(4) 0.0262(18) Uani 1 1 d . . . . .
C205 C 0.4009(4) 0.0011(5) 0.2583(4) 0.0253(17) Uani 1 1 d . . . . .
H20H H 0.416504 -0.022443 0.228673 0.030 Uiso 1 1 calc R U . . .
C206 C 0.4377(4) 0.0631(5) 0.3096(4) 0.0244(17) Uani 1 1 d . . . . .
C207 C 0.3022(4) -0.0972(5) 0.1972(4) 0.0300(19) Uani 1 1 d . . . . .
C208 C 0.3374(5) -0.1362(5) 0.1607(5) 0.047(2) Uani 1 1 d . . . . .
H20A H 0.345683 -0.093417 0.133253 0.070 Uiso 1 1 calc R U . . .
H20B H 0.378889 -0.159924 0.198690 0.070 Uiso 1 1 calc R U . . .
H20C H 0.310328 -0.180292 0.126895 0.070 Uiso 1 1 calc R U . . .
C209 C 0.2901(4) -0.1655(5) 0.2395(5) 0.0378(19) Uani 1 1 d . . . . .
H20D H 0.267512 -0.141789 0.263341 0.057 Uiso 1 1 calc R U . . .
H20E H 0.263278 -0.209380 0.205184 0.057 Uiso 1 1 calc R U . . .
H20F H 0.331839 -0.189013 0.276979 0.057 Uiso 1 1 calc R U . . .
C210 C 0.2365(4) -0.0633(5) 0.1365(5) 0.042(2) Uani 1 1 d . . . . .
H21A H 0.243936 -0.019487 0.109161 0.064 Uiso 1 1 calc R U . . .
H21B H 0.211338 -0.108522 0.102739 0.064 Uiso 1 1 calc R U . . .
H21C H 0.212364 -0.040343 0.158786 0.064 Uiso 1 1 calc R U . . .
C301 C 0.5984(4) 0.0957(4) 0.4503(5) 0.0243(18) Uani 1 1 d . . . . .
C302 C 0.5605(4) 0.0519(5) 0.3855(4) 0.0240(17) Uani 1 1 d . . . . .
C303 C 0.5743(4) -0.0318(5) 0.3836(4) 0.0251(18) Uani 1 1 d . . . . .
H30G H 0.547908 -0.062682 0.339801 0.030 Uiso 1 1 calc R U . . .
C304 C 0.6258(4) -0.0723(5) 0.4439(4) 0.0246(17) Uani 1 1 d . . . . .
C305 C 0.6603(4) -0.0251(5) 0.5076(5) 0.0251(18) Uani 1 1 d . . . . .
H30H H 0.694976 -0.051132 0.549761 0.030 Uiso 1 1 calc R U . . .
C306 C 0.6473(4) 0.0574(5) 0.5133(4) 0.0219(17) Uani 1 1 d . . . . .
C307 C 0.6437(4) -0.1627(5) 0.4398(5) 0.0274(18) Uani 1 1 d . . . . .
C308 C 0.6473(5) -0.2122(5) 0.5053(5) 0.046(2) Uani 1 1 d . . . . .
H30A H 0.604833 -0.210610 0.502094 0.069 Uiso 1 1 calc R U . . .
H30B H 0.659189 -0.270098 0.503148 0.069 Uiso 1 1 calc R U . . .
H30C H 0.680194 -0.187062 0.551848 0.069 Uiso 1 1 calc R U . . .
C309 C 0.5939(5) -0.2051(5) 0.3685(5) 0.042(2) Uani 1 1 d . . . . .
H30D H 0.551209 -0.204307 0.364685 0.063 Uiso 1 1 calc R U . . .
H30E H 0.591447 -0.175490 0.326414 0.063 Uiso 1 1 calc R U . . .
H30F H 0.607191 -0.262886 0.368536 0.063 Uiso 1 1 calc R U . . .
C310 C 0.7095(5) -0.1648(5) 0.4443(6) 0.051(2) Uani 1 1 d . . . . .
H31A H 0.742146 -0.137687 0.489900 0.076 Uiso 1 1 calc R U . . .
H31B H 0.722245 -0.222736 0.443998 0.076 Uiso 1 1 calc R U . . .
H31C H 0.706501 -0.135339 0.401877 0.076 Uiso 1 1 calc R U . . .
C401 C 0.5963(4) 0.1025(5) 0.6263(4) 0.0233(17) Uani 1 1 d . . . . .
C402 C 0.6556(4) 0.0700(5) 0.6358(4) 0.0238(17) Uani 1 1 d . . . . .
C403 C 0.6882(4) 0.0078(5) 0.6881(4) 0.0230(17) Uani 1 1 d . . . . .
H40G H 0.727566 -0.013801 0.693699 0.028 Uiso 1 1 calc R U . . .
C404 C 0.6651(4) -0.0240(5) 0.7325(4) 0.0247(17) Uani 1 1 d . . . . .
C405 C 0.6083(4) 0.0116(5) 0.7236(4) 0.0248(17) Uani 1 1 d . . . . .
H40H H 0.592172 -0.007544 0.754097 0.030 Uiso 1 1 calc R U . . .
C406 C 0.5739(4) 0.0733(5) 0.6725(4) 0.0232(17) Uani 1 1 d . . . . .
C407 C 0.6976(4) -0.0966(5) 0.7855(4) 0.0250(17) Uani 1 1 d . . . . .
C408 C 0.7626(4) -0.1208(6) 0.7924(5) 0.042(2) Uani 1 1 d . . . . .
H40A H 0.781685 -0.167449 0.826864 0.063 Uiso 1 1 calc R U . . .
H40B H 0.755432 -0.137324 0.744005 0.063 Uiso 1 1 calc R U . . .
H40C H 0.792347 -0.073141 0.810793 0.063 Uiso 1 1 calc R U . . .
C409 C 0.7112(4) -0.0746(5) 0.8632(4) 0.0321(17) Uani 1 1 d . . . . .
H40D H 0.732035 -0.122025 0.896192 0.048 Uiso 1 1 calc R U . . .
H40E H 0.740184 -0.026166 0.881756 0.048 Uiso 1 1 calc R U . . .
H40F H 0.670177 -0.061518 0.861197 0.048 Uiso 1 1 calc R U . . .
C410 C 0.6516(5) -0.1718(5) 0.7568(5) 0.046(2) Uani 1 1 d . . . . .
H41A H 0.671747 -0.219000 0.790313 0.068 Uiso 1 1 calc R U . . .
H41B H 0.610449 -0.157580 0.754195 0.068 Uiso 1 1 calc R U . . .
H41C H 0.643150 -0.186828 0.707581 0.068 Uiso 1 1 calc R U . . .
N1 N -0.0003(4) -0.0627(3) -0.0267(3) 0.0263(15) Uani 1 1 d . . . . .
C11N C -0.0331(4) -0.1215(5) -0.0917(4) 0.0283(18) Uani 1 1 d . . . . .
H11D H -0.065932 -0.154377 -0.086816 0.034 Uiso 1 1 calc R U . . .
H11E H -0.000059 -0.160976 -0.088964 0.034 Uiso 1 1 calc R U . . .
C12N C -0.0664(4) -0.0811(5) -0.1672(4) 0.0327(18) Uani 1 1 d . . . . .
H12C H -0.034722 -0.046491 -0.172661 0.039 Uiso 1 1 calc R U . . .
H12D H -0.101892 -0.044323 -0.172377 0.039 Uiso 1 1 calc R U . . .
C13N C -0.0945(5) -0.1479(6) -0.2275(4) 0.038(2) Uani 1 1 d . . . . .
H13A H -0.058507 -0.182378 -0.223790 0.046 Uiso 1 1 calc R U . . .
H13B H -0.123765 -0.184688 -0.219622 0.046 Uiso 1 1 calc R U . . .
C14N C -0.1317(5) -0.1105(6) -0.3034(5) 0.047(2) Uani 1 1 d . . . . .
H14A H -0.148780 -0.155048 -0.340252 0.070 Uiso 1 1 calc R U . . .
H14B H -0.167896 -0.077139 -0.307619 0.070 Uiso 1 1 calc R U . . .
H14C H -0.102661 -0.074829 -0.311786 0.070 Uiso 1 1 calc R U . . .
C21N C 0.0454(4) -0.0032(5) -0.0354(5) 0.0297(18) Uani 1 1 d . . . . .
H21D H 0.018772 0.035966 -0.076001 0.036 Uiso 1 1 calc R U . . .
H21E H 0.069434 0.029889 0.010377 0.036 Uiso 1 1 calc R U . . .
C22N C 0.0943(4) -0.0447(5) -0.0512(5) 0.0332(19) Uani 1 1 d . . . . .
H22A H 0.071019 -0.077734 -0.097049 0.040 Uiso 1 1 calc R U . . .
H22B H 0.122172 -0.082933 -0.010351 0.040 Uiso 1 1 calc R U . . .
C23N C 0.1362(4) 0.0206(6) -0.0594(5) 0.036(2) Uani 1 1 d . . . . .
H23C H 0.158242 0.054796 -0.014062 0.043 Uiso 1 1 calc R U . . .
H23D H 0.108301 0.057859 -0.101083 0.043 Uiso 1 1 calc R U . . .
C24N C 0.1869(5) -0.0195(6) -0.0729(5) 0.040(2) Uani 1 1 d . . . . .
H24A H 0.213292 0.023926 -0.078039 0.059 Uiso 1 1 calc R U . . .
H24B H 0.215050 -0.055669 -0.031319 0.059 Uiso 1 1 calc R U . . .
H24C H 0.165162 -0.052609 -0.118247 0.059 Uiso 1 1 calc R U . . .
C31N C 0.0379(4) -0.1163(5) 0.0416(4) 0.0297(19) Uani 1 1 d . . . . .
H31D H 0.008943 -0.160876 0.040996 0.036 Uiso 1 1 calc R U . . .
H31E H 0.074024 -0.143341 0.039001 0.036 Uiso 1 1 calc R U . . .
C32N C 0.0659(4) -0.0703(5) 0.1140(4) 0.0300(17) Uani 1 1 d . . . . .
H32A H 0.030473 -0.041870 0.117052 0.036 Uiso 1 1 calc R U . . .
H32B H 0.096852 -0.027348 0.116620 0.036 Uiso 1 1 calc R U . . .
C33N C 0.1009(5) -0.1303(5) 0.1785(4) 0.0351(19) Uani 1 1 d . . . . .
H33A H 0.135668 -0.159518 0.174595 0.042 Uiso 1 1 calc R U . . .
H33B H 0.069686 -0.172698 0.176013 0.042 Uiso 1 1 calc R U . . .
C34N C 0.1310(5) -0.0855(5) 0.2528(5) 0.041(2) Uani 1 1 d . . . . .
H34C H 0.152948 -0.126020 0.292735 0.061 Uiso 1 1 calc R U . . .
H34D H 0.162564 -0.044206 0.255866 0.061 Uiso 1 1 calc R U . . .
H34E H 0.096609 -0.057381 0.257284 0.061 Uiso 1 1 calc R U . . .
C41N C -0.0506(4) -0.0101(5) -0.0211(4) 0.0299(18) Uani 1 1 d . . . . .
H41F H -0.078393 0.017336 -0.069200 0.036 Uiso 1 1 calc R U . . .
H41G H -0.027517 0.034233 0.015789 0.036 Uiso 1 1 calc R U . . .
C42N C -0.0946(4) -0.0571(5) 0.0003(5) 0.0339(19) Uani 1 1 d . . . . .
H42A H -0.126509 -0.090957 -0.041996 0.041 Uiso 1 1 calc R U . . .
H42B H -0.067994 -0.095315 0.041760 0.041 Uiso 1 1 calc R U . . .
C43N C -0.1308(4) 0.0038(6) 0.0229(5) 0.0329(19) Uani 1 1 d . . . . .
H43A H -0.099205 0.042466 0.060697 0.039 Uiso 1 1 calc R U . . .
H43B H -0.161654 0.037112 -0.020469 0.039 Uiso 1 1 calc R U . . .
C44N C -0.1680(5) -0.0424(6) 0.0536(5) 0.036(2) Uani 1 1 d . . . . .
H44A H -0.190739 -0.002171 0.067630 0.054 Uiso 1 1 calc R U . . .
H44B H -0.199783 -0.080090 0.015884 0.054 Uiso 1 1 calc R U . . .
H44C H -0.137409 -0.074742 0.096954 0.054 Uiso 1 1 calc R U . . .
N1S N 0.4565(4) -0.1777(5) 0.4165(5) 0.054(2) Uani 1 1 d . . . . .
C1S C 0.4801(4) -0.1197(5) 0.4518(5) 0.0342(18) Uani 1 1 d . . . . .
C2S C 0.5106(6) -0.0475(4) 0.4983(5) 0.0334(19) Uani 1 1 d . . . . .
H2S1 H 0.515141 -0.056809 0.546741 0.050 Uiso 1 1 calc R U . . .
H2S2 H 0.483507 0.001778 0.475427 0.050 Uiso 1 1 calc R U . . .
H2S3 H 0.553650 -0.038794 0.504106 0.050 Uiso 1 1 calc R U . . .
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'
Y Y -2.7962 3.5667 '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
_geom_angle_publ_flag
O4 Y1 O2 94.03(16) . . ?
O4 Y1 O2A1 143.9(2) . . ?
O2 Y1 O2A1 86.6(2) . . ?
O4 Y1 O2A2 88.4(2) . . ?
O2 Y1 O2A2 144.5(2) . . ?
O2A1 Y1 O2A2 111.54(17) . . ?
O4 Y1 O1A1 144.6(2) . . ?
O2 Y1 O1A1 83.0(2) . . ?
O2A1 Y1 O1A1 71.4(2) . . ?
O2A2 Y1 O1A1 75.0(2) . . ?
O4 Y1 O1A2 81.6(2) . . ?
O2 Y1 O1A2 144.3(2) . . ?
O2A1 Y1 O1A2 77.3(2) . . ?
O2A2 Y1 O1A2 71.1(2) . . ?
O1A1 Y1 O1A2 120.23(14) . . ?
O4 Y1 O1 75.6(2) . . ?
O2 Y1 O1 76.47(19) . . ?
O2A1 Y1 O1 138.7(2) . . ?
O2A2 Y1 O1 69.91(19) . . ?
O1A1 Y1 O1 69.38(19) . . ?
O1A2 Y1 O1 134.87(19) . . ?
O4 Y1 O3 75.8(2) . . ?
O2 Y1 O3 74.6(2) . . ?
O2A1 Y1 O3 69.53(19) . . ?
O2A2 Y1 O3 139.5(2) . . ?
O1A1 Y1 O3 135.71(19) . . ?
O1A2 Y1 O3 69.92(19) . . ?
O1 Y1 O3 137.29(12) . . ?
C101 O1 C1 110.2(6) . . ?
C101 O1 Y1 122.9(4) . . ?
C1 O1 Y1 126.8(5) . . ?
C201 O2 Y1 175.9(5) . . ?
C301 O3 C3 111.5(7) . . ?
C301 O3 Y1 123.8(5) . . ?
C3 O3 Y1 124.7(5) . . ?
C401 O4 Y1 179.1(5) . . ?
C2A1 O1A1 Y1 130.0(5) . . ?
C4A1 O2A1 Y1 129.0(6) . . ?
O1A1 C2A1 C3A1 122.7(8) . . ?
O1A1 C2A1 C1A1 117.3(8) . . ?
C3A1 C2A1 C1A1 120.0(8) . . ?
C4A1 C3A1 C2A1 124.3(8) . . ?
O2A1 C4A1 C3A1 126.0(8) . . ?
O2A1 C4A1 C5A1 115.2(8) . . ?
C3A1 C4A1 C5A1 118.8(8) . . ?
C2A2 O1A2 Y1 126.3(5) . . ?
C4A2 O2A2 Y1 126.9(5) . . ?
O1A2 C2A2 C3A2 124.8(8) . . ?
O1A2 C2A2 C1A2 117.1(8) . . ?
C3A2 C2A2 C1A2 118.1(8) . . ?
C2A2 C3A2 C4A2 123.9(8) . . ?
O2A2 C4A2 C3A2 124.8(8) . . ?
O2A2 C4A2 C5A2 115.3(8) . . ?
C3A2 C4A2 C5A2 119.9(8) . . ?
C106 C12 C202 111.0(7) . . ?
C206 C23 C302 112.6(6) . . ?
C402 C34 C306 110.7(6) . . ?
C102 C41 C406 110.9(6) . . ?
C106 C101 C102 121.7(7) . . ?
C106 C101 O1 119.1(7) . . ?
C102 C101 O1 119.2(7) . . ?
C101 C102 C103 117.2(7) . . ?
C101 C102 C41 122.1(7) . . ?
C103 C102 C41 120.6(7) . . ?
C104 C103 C102 122.9(8) . . ?
C103 C104 C105 118.6(7) . . ?
C103 C104 C107 120.3(7) . . ?
C105 C104 C107 121.0(7) . . ?
C104 C105 C106 121.2(8) . . ?
C101 C106 C105 118.2(7) . . ?
C101 C106 C12 122.1(7) . . ?
C105 C106 C12 119.6(7) . . ?
C110 C107 C108 107.8(7) . . ?
C110 C107 C104 112.5(7) . . ?
C108 C107 C104 110.7(7) . . ?
C110 C107 C109 108.5(8) . . ?
C108 C107 C109 108.4(7) . . ?
C104 C107 C109 108.8(6) . . ?
O2 C201 C202 121.8(7) . . ?
O2 C201 C206 119.7(7) . . ?
C202 C201 C206 118.5(7) . . ?
C203 C202 C201 120.1(7) . . ?
C203 C202 C12 120.5(7) . . ?
C201 C202 C12 119.2(7) . . ?
C202 C203 C204 122.7(8) . . ?
C205 C204 C203 117.1(8) . . ?
C205 C204 C207 123.3(7) . . ?
C203 C204 C207 119.6(8) . . ?
C204 C205 C206 121.7(7) . . ?
C205 C206 C201 119.8(7) . . ?
C205 C206 C23 121.3(7) . . ?
C201 C206 C23 118.8(7) . . ?
C209 C207 C208 108.1(7) . . ?
C209 C207 C204 110.1(7) . . ?
C208 C207 C204 111.5(7) . . ?
C209 C207 C210 109.1(7) . . ?
C208 C207 C210 108.4(7) . . ?
C204 C207 C210 109.7(7) . . ?
C302 C301 C306 121.8(7) . . ?
C302 C301 O3 119.5(7) . . ?
C306 C301 O3 118.7(7) . . ?
C301 C302 C303 118.3(8) . . ?
C301 C302 C23 121.4(7) . . ?
C303 C302 C23 120.2(7) . . ?
C302 C303 C304 122.2(8) . . ?
C305 C304 C303 116.2(7) . . ?
C305 C304 C307 121.8(7) . . ?
C303 C304 C307 122.0(7) . . ?
C306 C305 C304 123.9(8) . . ?
C305 C306 C301 117.4(8) . . ?
C305 C306 C34 120.5(8) . . ?
C301 C306 C34 121.9(7) . . ?
C310 C307 C309 108.4(7) . . ?
C310 C307 C304 109.0(7) . . ?
C309 C307 C304 112.4(7) . . ?
C310 C307 C308 109.8(8) . . ?
C309 C307 C308 108.1(7) . . ?
C304 C307 C308 109.1(7) . . ?
O4 C401 C406 121.0(8) . . ?
O4 C401 C402 120.5(7) . . ?
C406 C401 C402 118.6(7) . . ?
C403 C402 C401 119.4(7) . . ?
C403 C402 C34 120.9(7) . . ?
C401 C402 C34 119.6(7) . . ?
C402 C403 C404 122.6(8) . . ?
C405 C404 C403 116.4(7) . . ?
C405 C404 C407 120.7(7) . . ?
C403 C404 C407 122.9(7) . . ?
C406 C405 C404 123.4(7) . . ?
C405 C406 C401 119.5(8) . . ?
C405 C406 C41 120.9(7) . . ?
C401 C406 C41 119.5(7) . . ?
C404 C407 C408 112.2(7) . . ?
C404 C407 C410 108.5(7) . . ?
C408 C407 C410 108.9(7) . . ?
C404 C407 C409 111.0(6) . . ?
C408 C407 C409 107.3(7) . . ?
C410 C407 C409 108.9(7) . . ?
C11N N1 C41N 110.5(6) . . ?
C11N N1 C31N 106.8(5) . . ?
C41N N1 C31N 111.1(6) . . ?
C11N N1 C21N 110.9(6) . . ?
C41N N1 C21N 107.3(5) . . ?
C31N N1 C21N 110.2(7) . . ?
N1 C11N C12N 115.9(6) . . ?
C11N C12N C13N 110.2(7) . . ?
C14N C13N C12N 112.0(7) . . ?
C22N C21N N1 115.0(6) . . ?
C21N C22N C23N 110.1(7) . . ?
C22N C23N C24N 111.1(8) . . ?
C32N C31N N1 115.1(6) . . ?
C31N C32N C33N 110.6(6) . . ?
C32N C33N C34N 111.9(7) . . ?
N1 C41N C42N 115.6(6) . . ?
C43N C42N C41N 110.6(7) . . ?
C44N C43N C42N 111.0(7) . . ?
N1S C1S C2S 178.4(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O4 2.149(6) . ?
Y1 O2 2.150(5) . ?
Y1 O2A1 2.355(5) . ?
Y1 O2A2 2.370(6) . ?
Y1 O1A1 2.376(6) . ?
Y1 O1A2 2.387(6) . ?
Y1 O1 2.593(5) . ?
Y1 O3 2.611(6) . ?
O1 C101 1.403(9) . ?
O1 C1 1.434(10) . ?
O2 C201 1.321(9) . ?
O3 C301 1.404(9) . ?
O3 C3 1.455(10) . ?
O4 C401 1.319(9) . ?
O1A1 C2A1 1.268(10) . ?
O2A1 C4A1 1.269(10) . ?
C1A1 C2A1 1.498(13) . ?
C2A1 C3A1 1.433(12) . ?
C3A1 C4A1 1.365(14) . ?
C4A1 C5A1 1.528(12) . ?
O1A2 C2A2 1.270(10) . ?
O2A2 C4A2 1.289(11) . ?
C1A2 C2A2 1.504(13) . ?
C2A2 C3A2 1.393(12) . ?
C3A2 C4A2 1.397(13) . ?
C4A2 C5A2 1.502(12) . ?
C12 C106 1.502(11) . ?
C12 C202 1.517(11) . ?
C23 C206 1.517(11) . ?
C23 C302 1.526(11) . ?
C34 C402 1.512(11) . ?
C34 C306 1.516(10) . ?
C41 C102 1.498(11) . ?
C41 C406 1.510(12) . ?
C101 C106 1.396(11) . ?
C101 C102 1.403(11) . ?
C102 C103 1.404(11) . ?
C103 C104 1.380(11) . ?
C104 C105 1.383(11) . ?
C104 C107 1.540(11) . ?
C105 C106 1.421(11) . ?
C107 C110 1.527(11) . ?
C107 C108 1.533(12) . ?
C107 C109 1.543(11) . ?
C201 C202 1.399(12) . ?
C201 C206 1.417(11) . ?
C202 C203 1.379(11) . ?
C203 C204 1.404(11) . ?
C204 C205 1.392(12) . ?
C204 C207 1.531(11) . ?
C205 C206 1.403(11) . ?
C207 C209 1.527(11) . ?
C207 C208 1.529(11) . ?
C207 C210 1.534(12) . ?
C301 C302 1.387(11) . ?
C301 C306 1.389(11) . ?
C302 C303 1.390(11) . ?
C303 C304 1.402(11) . ?
C304 C305 1.390(11) . ?
C304 C307 1.528(11) . ?
C305 C306 1.379(11) . ?
C307 C310 1.522(12) . ?
C307 C309 1.523(12) . ?
C307 C308 1.555(11) . ?
C401 C406 1.405(11) . ?
C401 C402 1.420(12) . ?
C402 C403 1.396(11) . ?
C403 C404 1.397(11) . ?
C404 C405 1.393(12) . ?
C404 C407 1.526(10) . ?
C405 C406 1.385(11) . ?
C407 C408 1.531(11) . ?
C407 C410 1.536(11) . ?
C407 C409 1.538(10) . ?
N1 C11N 1.513(9) . ?
N1 C41N 1.519(10) . ?
N1 C31N 1.520(10) . ?
N1 C21N 1.527(10) . ?
C11N C12N 1.517(10) . ?
C12N C13N 1.533(11) . ?
C13N C14N 1.505(12) . ?
C21N C22N 1.517(11) . ?
C22N C23N 1.517(12) . ?
C23N C24N 1.517(13) . ?
C31N C32N 1.511(10) . ?
C32N C33N 1.525(11) . ?
C33N C34N 1.530(11) . ?
C41N C42N 1.534(11) . ?
C42N C43N 1.529(11) . ?
C43N C44N 1.528(12) . ?
N1S C1S 1.145(10) . ?
C1S C2S 1.454(11) . ?
