#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/01/4330156.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_4330156
loop_
_publ_author_name
'Wei Cao'
'Hailong Wang'
'Xin Wang'
'Hung Kay Lee'
'Dennis K. P. Ng'
'Jianzhuang Jiang'
_publ_contact_author_address
; 
Department of Chemistry, University of
 Science and Technology Beijing, Beijing 
100083, China 
;
_publ_contact_author_name        'Jianzhuang Jiang'
_publ_section_title
;
 Constructing Sandwich-Type Rare Earth Double-Decker Complexes with
 N-Confused Porphyrinato and Phthalocyaninato Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9265
_journal_page_last               9272
_journal_paper_doi               10.1021/ic300789j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C94.5 H79.5 Cl7.5 N12 Y'
_chemical_formula_weight         1737.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.9280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.4213(4)
_cell_length_b                   17.3207(2)
_cell_length_c                   31.5585(4)
_cell_measurement_reflns_used    17397
_cell_measurement_temperature    120
_cell_measurement_theta_max      67.2606
_cell_measurement_theta_min      2.8599
_cell_volume                     16804.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) x-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            26825
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    3.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             7176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1070
_refine_ls_number_reflns         12465
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1014P)²+115.3978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                10901
_reflns_number_total             12465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300789j_si_002_3.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C94.50 H79.50 Cl7.50 N12 Y'
_cod_database_code               4330156
loop_
_symmetry_equiv_pos_as_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'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.25221(15) 0.6519(3) 0.72461(14) 0.0262(10) Uani 1 1 d . . .
C3 C 0.21340(14) 0.5523(3) 0.74135(14) 0.0253(10) Uani 1 1 d D . .
H3 H 0.2063 0.5050 0.7520 0.030 Uiso 1 1 calc RD . .
C4 C 0.18394(15) 0.6082(3) 0.72206(14) 0.0258(10) Uani 1 1 d . . .
C5 C 0.13767(15) 0.5994(3) 0.71432(15) 0.0278(10) Uani 1 1 d . . .
C6 C 0.10971(15) 0.6422(3) 0.68310(15) 0.0271(10) Uani 1 1 d . . .
C7 C 0.06318(15) 0.6395(3) 0.67567(17) 0.0324(11) Uani 1 1 d . . .
H7 H 0.0467 0.6066 0.6892 0.039 Uiso 1 1 calc R . .
C8 C 0.04762(16) 0.6930(3) 0.64580(17) 0.0324(11) Uani 1 1 d . . .
H8 H 0.0185 0.7027 0.6339 0.039 Uiso 1 1 calc R . .
C9 C 0.08486(15) 0.7330(3) 0.63563(15) 0.0263(10) Uani 1 1 d . . .
C10 C 0.08114(16) 0.8012(3) 0.61022(15) 0.0294(11) Uani 1 1 d . . .
C11 C 0.11641(15) 0.8476(3) 0.60580(14) 0.0276(10) Uani 1 1 d . . .
C12 C 0.11213(17) 0.9236(3) 0.58646(16) 0.0341(11) Uani 1 1 d . . .
H12 H 0.0863 0.9472 0.5729 0.041 Uiso 1 1 calc R . .
C13 C 0.15207(16) 0.9538(3) 0.59168(15) 0.0333(11) Uani 1 1 d . . .
H13 H 0.1590 1.0021 0.5822 0.040 Uiso 1 1 calc R . .
C14 C 0.18236(16) 0.8982(3) 0.61446(14) 0.0270(10) Uani 1 1 d . . .
C15 C 0.22650(15) 0.9120(3) 0.62973(14) 0.0269(10) Uani 1 1 d . . .
C16 C 0.25617(15) 0.8623(3) 0.65628(15) 0.0274(10) Uani 1 1 d . . .
C17 C 0.29928(16) 0.8855(3) 0.67838(16) 0.0323(11) Uani 1 1 d . . .
H17 H 0.3126 0.9326 0.6755 0.039 Uiso 1 1 calc R . .
C18 C 0.31655(16) 0.8269(3) 0.70368(16) 0.0315(11) Uani 1 1 d . . .
H18 H 0.3440 0.8258 0.7217 0.038 Uiso 1 1 calc R . .
C19 C 0.28468(15) 0.7656(3) 0.69796(14) 0.0270(10) Uani 1 1 d . . .
C20 C 0.28906(15) 0.6982(3) 0.72235(14) 0.0260(10) Uani 1 1 d . . .
C21 C 0.20838(15) 0.6696(3) 0.71208(15) 0.0282(10) Uani 1 1 d . . .
H21 H 0.1972 0.7155 0.6990 0.034 Uiso 1 1 calc R . .
C25 C 0.12694(15) 0.5484(3) 0.59912(15) 0.0267(10) Uani 1 1 d . . .
C26 C 0.12046(15) 0.4742(3) 0.61809(15) 0.0285(10) Uani 1 1 d . . .
C27 C 0.08377(16) 0.4282(3) 0.61581(16) 0.0327(11) Uani 1 1 d . . .
H27 H 0.0568 0.4433 0.5997 0.039 Uiso 1 1 calc R . .
C28 C 0.08873(18) 0.3591(3) 0.63832(17) 0.0389(12) Uani 1 1 d . . .
H28 H 0.0647 0.3271 0.6372 0.047 Uiso 1 1 calc R . .
C29 C 0.12924(18) 0.3365(3) 0.66275(19) 0.0413(13) Uani 1 1 d . . .
H29 H 0.1315 0.2904 0.6782 0.050 Uiso 1 1 calc R . .
C30 C 0.16586(17) 0.3815(3) 0.66428(17) 0.0360(12) Uani 1 1 d . . .
H30 H 0.1928 0.3657 0.6800 0.043 Uiso 1 1 calc R . .
C31 C 0.16125(15) 0.4510(3) 0.64172(15) 0.0283(10) Uani 1 1 d . . .
C32 C 0.19137(15) 0.5121(3) 0.63570(14) 0.0257(10) Uani 1 1 d . . .
C34 C 0.26255(15) 0.5564(3) 0.63990(14) 0.0257(10) Uani 1 1 d . . .
C35 C 0.30922(15) 0.5405(3) 0.64708(15) 0.0275(10) Uani 1 1 d . . .
C36 C 0.33430(15) 0.4785(3) 0.66589(16) 0.0320(11) Uani 1 1 d . . .
H36 H 0.3219 0.4364 0.6771 0.038 Uiso 1 1 calc R . .
C37 C 0.37874(16) 0.4823(3) 0.66722(17) 0.0394(13) Uani 1 1 d . . .
H37 H 0.3966 0.4423 0.6801 0.047 Uiso 1 1 calc R . .
C38 C 0.39697(16) 0.5442(3) 0.64974(18) 0.0396(13) Uani 1 1 d . . .
H38 H 0.4268 0.5444 0.6508 0.048 Uiso 1 1 calc R . .
C39 C 0.37224(16) 0.6058(3) 0.63072(16) 0.0345(12) Uani 1 1 d . . .
H39 H 0.3848 0.6470 0.6189 0.041 Uiso 1 1 calc R . .
C40 C 0.32758(15) 0.6037(3) 0.63004(14) 0.0276(10) Uani 1 1 d . . .
C41 C 0.29237(15) 0.6573(3) 0.61391(14) 0.0251(10) Uani 1 1 d . . .
C43 C 0.26677(15) 0.7631(3) 0.57001(14) 0.0263(10) Uani 1 1 d . . .
C44 C 0.27463(16) 0.8254(3) 0.54138(15) 0.0287(11) Uani 1 1 d . . .
C45 C 0.31207(17) 0.8587(3) 0.53324(16) 0.0322(11) Uani 1 1 d . . .
H45 H 0.3394 0.8421 0.5477 0.039 Uiso 1 1 calc R . .
C46 C 0.30772(18) 0.9176(3) 0.50284(17) 0.0376(12) Uani 1 1 d . . .
H46 H 0.3325 0.9411 0.4971 0.045 Uiso 1 1 calc R . .
C47 C 0.26716(19) 0.9418(3) 0.48098(17) 0.0386(13) Uani 1 1 d . . .
H47 H 0.2652 0.9816 0.4609 0.046 Uiso 1 1 calc R . .
C48 C 0.22928(18) 0.9081(3) 0.48829(16) 0.0344(11) Uani 1 1 d . . .
H48 H 0.2020 0.9238 0.4732 0.041 Uiso 1 1 calc R . .
C49 C 0.23384(16) 0.8497(3) 0.51913(15) 0.0284(10) Uani 1 1 d . . .
C50 C 0.20207(16) 0.8002(3) 0.53408(14) 0.0258(10) Uani 1 1 d . . .
C52 C 0.13268(15) 0.7464(3) 0.52308(14) 0.0264(10) Uani 1 1 d . . .
C53 C 0.09058(16) 0.7348(3) 0.49422(14) 0.0280(10) Uani 1 1 d . . .
C54 C 0.06963(17) 0.7736(3) 0.45720(15) 0.0341(11) Uani 1 1 d . . .
H54 H 0.0828 0.8146 0.4459 0.041 Uiso 1 1 calc R . .
C55 C 0.02831(18) 0.7486(3) 0.43786(16) 0.0397(13) Uani 1 1 d . . .
H55 H 0.0132 0.7739 0.4133 0.048 Uiso 1 1 calc R . .
C56 C 0.00883(18) 0.6862(3) 0.45446(18) 0.0436(14) Uani 1 1 d . . .
H56 H -0.0191 0.6711 0.4409 0.052 Uiso 1 1 calc R . .
C57 C 0.03018(17) 0.6461(3) 0.49077(17) 0.0389(12) Uani 1 1 d . . .
H57 H 0.0174 0.6039 0.5015 0.047 Uiso 1 1 calc R . .
C58 C 0.07141(16) 0.6719(3) 0.51049(15) 0.0296(11) Uani 1 1 d . . .
C59 C 0.10270(15) 0.6458(3) 0.54873(14) 0.0264(10) Uani 1 1 d . . .
C65 C 0.12004(15) 0.5484(3) 0.74482(15) 0.0282(10) Uani 1 1 d . . .
C66 C 0.09377(16) 0.4845(3) 0.73169(17) 0.0351(12) Uani 1 1 d . . .
H66 H 0.0870 0.4707 0.7026 0.042 Uiso 1 1 calc R . .
C67 C 0.07767(16) 0.4415(3) 0.76202(17) 0.0366(12) Uani 1 1 d . . .
H67 H 0.0601 0.3991 0.7527 0.044 Uiso 1 1 calc R . .
C68 C 0.08688(15) 0.4594(3) 0.80562(17) 0.0326(11) Uani 1 1 d . A .
C69 C 0.11342(17) 0.5232(3) 0.81831(17) 0.0349(11) Uani 1 1 d . . .
H69 H 0.1200 0.5373 0.8474 0.042 Uiso 1 1 calc R . .
C70 C 0.13022(16) 0.5659(3) 0.78876(16) 0.0322(11) Uani 1 1 d . . .
H70 H 0.1487 0.6071 0.7984 0.039 Uiso 1 1 calc R . .
C71 C 0.06801(15) 0.4125(3) 0.83892(17) 0.0410(13) Uani 1 1 d D . .
C72 C 0.0850(5) 0.3290(6) 0.8409(5) 0.057(2) Uani 0.438(7) 1 d PD A 1
H72A H 0.1162 0.3294 0.8460 0.086 Uiso 0.438(7) 1 calc PR A 1
H72B H 0.0736 0.3035 0.8140 0.086 Uiso 0.438(7) 1 calc PR A 1
H72C H 0.0758 0.3020 0.8640 0.086 Uiso 0.438(7) 1 calc PR A 1
C73 C 0.0191(3) 0.4154(13) 0.8308(6) 0.065(4) Uani 0.438(7) 1 d PD A 1
H73A H 0.0091 0.3856 0.8524 0.098 Uiso 0.438(7) 1 calc PR A 1
H73B H 0.0072 0.3945 0.8026 0.098 Uiso 0.438(7) 1 calc PR A 1
H73C H 0.0098 0.4680 0.8320 0.098 Uiso 0.438(7) 1 calc PR A 1
C74 C 0.0851(5) 0.4391(10) 0.8866(3) 0.055(3) Uani 0.438(7) 1 d PD A 1
H74A H 0.1163 0.4374 0.8932 0.083 Uiso 0.438(7) 1 calc PR A 1
H74B H 0.0740 0.4053 0.9059 0.083 Uiso 0.438(7) 1 calc PR A 1
H74C H 0.0755 0.4909 0.8901 0.083 Uiso 0.438(7) 1 calc PR A 1
C72A C 0.0471(4) 0.3373(6) 0.8180(3) 0.057(2) Uani 0.562(7) 1 d PD A 2
H72D H 0.0249 0.3496 0.7932 0.086 Uiso 0.562(7) 1 calc PR A 2
H72E H 0.0344 0.3095 0.8387 0.086 Uiso 0.562(7) 1 calc PR A 2
H72F H 0.0690 0.3059 0.8093 0.086 Uiso 0.562(7) 1 calc PR A 2
C73A C 0.0311(3) 0.4624(8) 0.8493(4) 0.065(4) Uani 0.562(7) 1 d PD A 2
H73D H 0.0102 0.4725 0.8231 0.098 Uiso 0.562(7) 1 calc PR A 2
H73E H 0.0429 0.5104 0.8618 0.098 Uiso 0.562(7) 1 calc PR A 2
H73F H 0.0173 0.4356 0.8694 0.098 Uiso 0.562(7) 1 calc PR A 2
C74A C 0.1027(3) 0.3933(8) 0.8778(3) 0.055(3) Uani 0.562(7) 1 d PD A 2
H74D H 0.0902 0.3643 0.8981 0.083 Uiso 0.562(7) 1 calc PR A 2
H74E H 0.1151 0.4402 0.8912 0.083 Uiso 0.562(7) 1 calc PR A 2
H74F H 0.1250 0.3632 0.8690 0.083 Uiso 0.562(7) 1 calc PR A 2
C75 C 0.33184(15) 0.6757(3) 0.74868(15) 0.0270(10) Uani 1 1 d . . .
C76 C 0.36927(16) 0.6756(3) 0.73109(16) 0.0344(12) Uani 1 1 d . . .
H76 H 0.3675 0.6915 0.7026 0.041 Uiso 1 1 calc R . .
C77 C 0.40875(16) 0.6521(3) 0.75553(17) 0.0370(12) Uani 1 1 d . . .
H77 H 0.4331 0.6523 0.7430 0.044 Uiso 1 1 calc R . .
C78 C 0.41337(16) 0.6280(3) 0.79845(17) 0.0340(11) Uani 1 1 d . . .
C79 C 0.37651(16) 0.6294(3) 0.81603(16) 0.0321(11) Uani 1 1 d . . .
H79 H 0.3785 0.6144 0.8447 0.039 Uiso 1 1 calc R . .
C80 C 0.33670(16) 0.6528(3) 0.79163(15) 0.0292(10) Uani 1 1 d . . .
H80 H 0.3125 0.6532 0.8044 0.035 Uiso 1 1 calc R . .
C81 C 0.45776(17) 0.6004(3) 0.82336(19) 0.0428(13) Uani 1 1 d . . .
C82 C 0.4703(2) 0.5272(4) 0.8013(3) 0.066(2) Uani 1 1 d . . .
H82A H 0.4979 0.5086 0.8170 0.099 Uiso 1 1 calc R . .
H82B H 0.4724 0.5391 0.7721 0.099 Uiso 1 1 calc R . .
H82C H 0.4485 0.4883 0.8011 0.099 Uiso 1 1 calc R . .
C83 C 0.49170(16) 0.6641(3) 0.82192(18) 0.0417(13) Uani 1 1 d . . .
H83A H 0.4825 0.7112 0.8333 0.062 Uiso 1 1 calc R . .
H83B H 0.4945 0.6721 0.7925 0.062 Uiso 1 1 calc R . .
H83C H 0.5193 0.6487 0.8391 0.062 Uiso 1 1 calc R . .
C84 C 0.4578(2) 0.5829(4) 0.8707(2) 0.0621(19) Uani 1 1 d . . .
H84A H 0.4496 0.6285 0.8844 0.093 Uiso 1 1 calc R . .
H84B H 0.4864 0.5671 0.8852 0.093 Uiso 1 1 calc R . .
H84C H 0.4374 0.5423 0.8723 0.093 Uiso 1 1 calc R . .
C85 C 0.24245(16) 0.9924(3) 0.62235(15) 0.0292(11) Uani 1 1 d . . .
C86 C 0.2319(3) 1.0530(4) 0.6443(2) 0.0628(18) Uani 1 1 d U . .
H86 H 0.2139 1.0453 0.6639 0.075 Uiso 1 1 calc R . .
C87 C 0.2467(3) 1.1267(4) 0.6389(2) 0.0672(19) Uani 1 1 d U . .
H87 H 0.2399 1.1658 0.6565 0.081 Uiso 1 1 calc R . .
C88 C 0.2701(2) 1.1448(3) 0.60988(18) 0.0442(14) Uani 1 1 d . . .
C89 C 0.2856(2) 1.0799(4) 0.5906(2) 0.0647(18) Uani 1 1 d U . .
H89 H 0.3058 1.0875 0.5731 0.078 Uiso 1 1 calc R . .
C90 C 0.2721(2) 1.0054(4) 0.5966(2) 0.0576(17) Uani 1 1 d U . .
H90 H 0.2831 0.9642 0.5833 0.069 Uiso 1 1 calc R . .
C91 C 0.2848(3) 1.2271(4) 0.6026(2) 0.0621(18) Uani 1 1 d . . .
C92 C 0.3310(3) 1.2392(7) 0.6257(4) 0.109(3) Uani 1 1 d U . .
H92A H 0.3492 1.2007 0.6166 0.164 Uiso 1 1 calc R . .
H92B H 0.3329 1.2351 0.6564 0.164 Uiso 1 1 calc R . .
H92C H 0.3405 1.2896 0.6190 0.164 Uiso 1 1 calc R . .
C93 C 0.2808(3) 1.2432(5) 0.5560(2) 0.074(2) Uani 1 1 d U . .
H93A H 0.2989 1.2081 0.5441 0.111 Uiso 1 1 calc R . .
H93B H 0.2898 1.2953 0.5523 0.111 Uiso 1 1 calc R . .
H93C H 0.2511 1.2367 0.5413 0.111 Uiso 1 1 calc R . .
C94 C 0.2577(4) 1.2875(7) 0.6220(4) 0.117(4) Uani 1 1 d U . .
H94A H 0.2689 1.3382 0.6187 0.175 Uiso 1 1 calc R . .
H94B H 0.2597 1.2768 0.6522 0.175 Uiso 1 1 calc R . .
H94C H 0.2279 1.2847 0.6071 0.175 Uiso 1 1 calc R . .
C95 C 0.03661(16) 0.8306(3) 0.59065(15) 0.0299(11) Uani 1 1 d . . .
C96 C 0.02342(18) 0.8378(4) 0.54599(18) 0.0457(14) Uani 1 1 d . . .
H96 H 0.0426 0.8238 0.5285 0.055 Uiso 1 1 calc R . .
C97 C -0.01695(18) 0.8648(4) 0.52692(18) 0.0454(14) Uani 1 1 d . . .
H97 H -0.0245 0.8679 0.4969 0.054 Uiso 1 1 calc R . .
C98 C -0.04700(16) 0.8878(3) 0.55118(17) 0.0340(11) Uani 1 1 d . . .
C99 C -0.03340(18) 0.8822(3) 0.59589(17) 0.0404(13) Uani 1 1 d . . .
H99 H -0.0523 0.8974 0.6135 0.048 Uiso 1 1 calc R . .
C100 C 0.00758(17) 0.8545(3) 0.61509(17) 0.0378(12) Uani 1 1 d . . .
H100 H 0.0155 0.8521 0.6451 0.045 Uiso 1 1 calc R . .
C101 C -0.12618(19) 0.8976(4) 0.5543(2) 0.0596(18) Uani 1 1 d . . .
H10A H -0.1539 0.9162 0.5391 0.089 Uiso 1 1 calc R . .
H10B H -0.1196 0.9193 0.5828 0.089 Uiso 1 1 calc R . .
H10C H -0.1270 0.8423 0.5563 0.089 Uiso 1 1 calc R . .
C102 C -0.09125(17) 0.9211(3) 0.52976(19) 0.0421(13) Uani 1 1 d . . .
C103 C -0.1056(2) 0.8931(4) 0.4830(2) 0.0594(17) Uani 1 1 d . . .
H10D H -0.1342 0.9126 0.4710 0.089 Uiso 1 1 calc R . .
H10E H -0.1061 0.8377 0.4825 0.089 Uiso 1 1 calc R . .
H10F H -0.0856 0.9115 0.4661 0.089 Uiso 1 1 calc R . .
C104 C -0.0875(2) 1.0094(4) 0.5302(2) 0.0511(15) Uani 1 1 d . . .
H10G H -0.0664 1.0249 0.5138 0.077 Uiso 1 1 calc R . .
H10H H -0.0785 1.0271 0.5595 0.077 Uiso 1 1 calc R . .
H10I H -0.1152 1.0316 0.5176 0.077 Uiso 1 1 calc R . .
C105 C 0.0116(5) 0.2461(10) 0.2409(5) 0.077(4) Uani 0.50 1 d PD . .
H105 H 0.0338 0.2324 0.2281 0.115 Uiso 0.50 1 d PRD . .
C106 C 0.1644(2) 0.1364(4) 0.22461(19) 0.0495(15) Uani 1 1 d . . .
H106 H 0.1653 0.1631 0.1974 0.059 Uiso 1 1 calc R . .
Y1 Y 0.190341(12) 0.70326(2) 0.622626(12) 0.02120(14) Uani 1 1 d . . .
Cl1 Cl 0.03889(8) 0.29669(17) 0.28323(9) 0.1062(9) Uani 1 1 d . . .
Cl2 Cl 0.0000 0.1525(2) 0.2500 0.1203(13) Uani 1 2 d S . .
Cl3 Cl 0.14568(5) 0.04178(9) 0.21244(5) 0.0542(4) Uani 1 1 d . . .
Cl4 Cl 0.12934(6) 0.18713(10) 0.25127(5) 0.0594(4) Uani 1 1 d . . .
Cl5 Cl 0.21780(5) 0.13322(9) 0.25650(5) 0.0516(4) Uani 1 1 d . . .
N2 N 0.25385(13) 0.5783(2) 0.74207(12) 0.0349(10) Uani 1 1 d D . .
N24 N 0.24814(12) 0.7884(2) 0.66802(12) 0.0256(8) Uani 1 1 d . . .
N22 N 0.12239(12) 0.6985(2) 0.65666(12) 0.0268(9) Uani 1 1 d . . .
N23 N 0.16019(12) 0.8316(2) 0.62109(12) 0.0270(9) Uani 1 1 d . . .
N33 N 0.23463(12) 0.5048(2) 0.64907(12) 0.0269(9) Uani 1 1 d . . .
N42 N 0.29910(12) 0.7213(2) 0.59298(12) 0.0275(9) Uani 1 1 d . . .
N51 N 0.16044(13) 0.7998(2) 0.51489(12) 0.0270(9) Uani 1 1 d . . .
N60 N 0.09583(12) 0.5825(2) 0.57003(12) 0.0278(9) Uani 1 1 d . . .
N61 N 0.16950(12) 0.5710(2) 0.61222(12) 0.0243(8) Uani 1 1 d . . .
N62 N 0.25406(12) 0.6281(2) 0.62142(12) 0.0247(8) Uani 1 1 d . . .
N63 N 0.22299(12) 0.7519(2) 0.56636(11) 0.0233(8) Uani 1 1 d . . .
N64 N 0.13866(12) 0.6929(2) 0.55594(11) 0.0239(8) Uani 1 1 d . . .
H2 H 0.2780 0.5524 0.7528 0.036 Uiso 1 1 d RD . .
Cl2A Cl 0.92702(18) 0.5424(3) 0.5090(2) 0.1241(15) Uani 0.585(3) 1 d PD B 1
Cl1A Cl 0.9270(2) 0.6894(3) 0.5285(4) 0.197(4) Uani 0.585(3) 1 d PD B 1
C1B C 0.9083(4) 0.6297(7) 0.4853(5) 0.229(17) Uani 0.585(3) 1 d PD B 1
H1B H 0.9191 0.6424 0.4591 0.274 Uiso 0.585(3) 1 calc PRD B 1
Cl3A Cl 0.8524(2) 0.6341(4) 0.47916(17) 0.293(5) Uani 0.585(3) 1 d PD B 1
Cl1B Cl 0.9182(3) 0.6695(5) 0.5704(4) 0.197(4) Uani 0.415(3) 1 d PD B 2
Cl2B Cl 0.9080(3) 0.5300(4) 0.5391(3) 0.1241(15) Uani 0.415(3) 1 d PD B 2
C1C C 0.9016(7) 0.6253(8) 0.5186(6) 0.229(17) Uani 0.415(3) 1 d PD B 2
H1C H 0.9253 0.6338 0.5032 0.274 Uiso 0.415(3) 1 calc PR B 2
Cl3B Cl 0.8524(2) 0.6341(4) 0.47916(17) 0.293(5) Uani 0.415(3) 1 d PD B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
N2 C1 C21 105.7(4) . .
N2 C1 C20 125.1(4) . .
C21 C1 C20 129.2(4) . .
N2 C3 C4 108.4(4) . .
C21 C4 C3 106.5(4) . .
C21 C4 C5 129.4(4) . .
C3 C4 C5 124.1(4) . .
C6 C5 C4 122.3(4) . .
C6 C5 C65 120.5(4) . .
C4 C5 C65 116.9(4) . .
C5 C6 N22 125.5(4) . .
C5 C6 C7 124.9(4) . .
N22 C6 C7 109.5(4) . .
C8 C7 C6 107.7(4) . .
C7 C8 C9 106.9(4) . .
N22 C9 C10 126.9(4) . .
N22 C9 C8 109.8(4) . .
C10 C9 C8 123.1(4) . .
C11 C10 C9 124.1(4) . .
C11 C10 C95 117.1(4) . .
C9 C10 C95 118.5(4) . .
N23 C11 C10 126.8(4) . .
N23 C11 C12 109.1(4) . .
C10 C11 C12 124.0(4) . .
C13 C12 C11 107.5(4) . .
C12 C13 C14 107.9(4) . .
N23 C14 C15 125.9(4) . .
N23 C14 C13 109.4(4) . .
C15 C14 C13 124.6(4) . .
C14 C15 C16 126.2(4) . .
C14 C15 C85 116.3(4) . .
C16 C15 C85 117.0(4) . .
N24 C16 C15 126.5(4) . .
N24 C16 C17 109.6(4) . .
C15 C16 C17 123.8(4) . .
C18 C17 C16 107.6(4) . .
C17 C18 C19 107.3(4) . .
N24 C19 C20 126.2(4) . .
N24 C19 C18 109.4(4) . .
C20 C19 C18 124.2(4) . .
C19 C20 C1 120.9(4) . .
C19 C20 C75 120.4(4) . .
C1 C20 C75 118.6(4) . .
C4 C21 C1 109.3(4) . .
C4 C21 Y1 112.3(3) . .
C1 C21 Y1 108.3(3) . .
N60 C25 N61 127.7(4) . .
N60 C25 C26 122.1(4) . .
N61 C25 C26 109.9(4) . .
C27 C26 C31 121.3(4) . .
C27 C26 C25 132.3(5) . .
C31 C26 C25 106.5(4) . .
C28 C27 C26 117.7(5) . .
C27 C28 C29 121.2(5) . .
C30 C29 C28 121.1(5) . .
C29 C30 C31 118.2(5) . .
C30 C31 C26 120.5(4) . .
C30 C31 C32 133.9(4) . .
C26 C31 C32 105.6(4) . .
N33 C32 N61 127.3(4) . .
N33 C32 C31 122.2(4) . .
N61 C32 C31 110.3(4) . .
N33 C34 N62 128.5(4) . .
N33 C34 C35 121.8(4) . .
N62 C34 C35 109.7(4) . .
C36 C35 C40 121.8(4) . .
C36 C35 C34 132.3(4) . .
C40 C35 C34 105.9(4) . .
C37 C36 C35 117.0(5) . .
C38 C37 C36 121.3(5) . .
C39 C38 C37 122.0(5) . .
C38 C39 C40 117.2(5) . .
C35 C40 C39 120.6(5) . .
C35 C40 C41 106.9(4) . .
C39 C40 C41 132.5(5) . .
N42 C41 N62 129.0(4) . .
N42 C41 C40 121.3(4) . .
N62 C41 C40 109.6(4) . .
N42 C43 N63 127.5(4) . .
N42 C43 C44 122.0(4) . .
N63 C43 C44 110.3(4) . .
C45 C44 C49 120.7(5) . .
C45 C44 C43 133.0(5) . .
C49 C44 C43 106.2(4) . .
C44 C45 C46 118.0(5) . .
C47 C46 C45 121.1(5) . .
C46 C47 C48 121.5(5) . .
C47 C48 C49 117.0(5) . .
C48 C49 C44 121.6(5) . .
C48 C49 C50 132.3(5) . .
C44 C49 C50 106.1(4) . .
N51 C50 N63 127.8(4) . .
N51 C50 C49 122.0(4) . .
N63 C50 C49 109.9(4) . .
N51 C52 N64 128.4(4) . .
N51 C52 C53 121.4(4) . .
N64 C52 C53 110.0(4) . .
C54 C53 C58 121.5(5) . .
C54 C53 C52 132.1(5) . .
C58 C53 C52 106.5(4) . .
C55 C54 C53 117.2(5) . .
C54 C55 C56 121.3(5) . .
C57 C56 C55 121.4(5) . .
C56 C57 C58 117.1(5) . .
C57 C58 C53 121.3(5) . .
C57 C58 C59 132.5(5) . .
C53 C58 C59 106.1(4) . .
N60 C59 N64 128.4(4) . .
N60 C59 C58 121.4(4) . .
N64 C59 C58 110.1(4) . .
C70 C65 C66 118.0(5) . .
C70 C65 C5 118.3(4) . .
C66 C65 C5 123.6(4) . .
C67 C66 C65 120.0(5) . .
C68 C67 C66 122.3(5) . .
C67 C68 C69 117.1(5) . .
C67 C68 C71 122.0(5) . .
C69 C68 C71 121.0(5) . .
C70 C69 C68 121.4(5) . .
C69 C70 C65 121.1(5) . .
C74A C71 C73 133.7(9) . .
C74A C71 C73A 113.8(8) . .
C73 C71 C73A 39.5(9) . .
C74A C71 C72 64.6(8) . .
C73 C71 C72 111.8(11) . .
C73A C71 C72 142.4(8) . .
C74A C71 C68 111.0(5) . .
C73 C71 C68 112.9(7) . .
C73A C71 C68 105.2(6) . .
C72 C71 C68 110.2(6) . .
C74A C71 C72A 109.6(8) . .
C73 C71 C72A 68.0(10) . .
C73A C71 C72A 107.1(8) . .
C72 C71 C72A 48.5(7) . .
C68 C71 C72A 110.1(5) . .
C74A C71 C74 39.5(7) . .
C73 C71 C74 106.9(10) . .
C73A C71 C74 75.7(8) . .
C72 C71 C74 101.0(9) . .
C68 C71 C74 113.5(7) . .
C72A C71 C74 133.8(8) . .
C80 C75 C76 117.0(4) . .
C80 C75 C20 121.8(4) . .
C76 C75 C20 121.2(4) . .
C77 C76 C75 120.7(5) . .
C76 C77 C78 122.1(5) . .
C79 C78 C77 117.1(5) . .
C79 C78 C81 123.3(5) . .
C77 C78 C81 119.5(5) . .
C78 C79 C80 121.0(5) . .
C79 C80 C75 122.0(5) . .
C84 C81 C78 112.4(5) . .
C84 C81 C82 109.4(6) . .
C78 C81 C82 108.5(5) . .
C84 C81 C83 108.1(5) . .
C78 C81 C83 108.9(5) . .
C82 C81 C83 109.5(5) . .
C86 C85 C90 116.7(5) . .
C86 C85 C15 121.1(5) . .
C90 C85 C15 121.8(5) . .
C85 C86 C87 122.3(6) . .
C88 C87 C86 123.7(6) . .
C87 C88 C89 113.6(6) . .
C87 C88 C91 123.5(6) . .
C89 C88 C91 122.4(6) . .
C90 C89 C88 122.6(6) . .
C85 C90 C89 119.9(6) . .
C93 C91 C92 109.5(7) . .
C93 C91 C88 111.0(6) . .
C92 C91 C88 110.5(7) . .
C93 C91 C94 108.9(7) . .
C92 C91 C94 105.6(8) . .
C88 C91 C94 111.2(7) . .
C100 C95 C96 116.7(5) . .
C100 C95 C10 122.9(4) . .
C96 C95 C10 120.4(4) . .
C97 C96 C95 122.1(5) . .
C96 C97 C98 121.9(5) . .
C99 C98 C97 115.9(5) . .
C99 C98 C102 122.4(5) . .
C97 C98 C102 121.6(5) . .
C100 C99 C98 122.0(5) . .
C95 C100 C99 121.4(5) . .
C101 C102 C98 111.1(5) . .
C101 C102 C103 107.8(5) . .
C98 C102 C103 111.6(5) . .
C101 C102 C104 108.9(5) . .
C98 C102 C104 108.1(5) . .
C103 C102 C104 109.3(5) . .
C105 C105 Cl1 81.9(17) 2 .
C105 C105 Cl2 72.6(5) 2 .
Cl1 C105 Cl2 117.2(10) . .
C105 C105 Cl1 64.9(16) 2 2
Cl1 C105 Cl1 109.7(9) . 2
Cl2 C105 Cl1 109.2(9) . 2
Cl4 C106 Cl3 110.9(3) . .
Cl4 C106 Cl5 111.0(3) . .
Cl3 C106 Cl5 109.3(4) . .
N63 Y1 N64 71.85(12) . .
N63 Y1 N61 112.68(12) . .
N64 Y1 N61 71.85(12) . .
N63 Y1 N62 71.94(13) . .
N64 Y1 N62 111.35(12) . .
N61 Y1 N62 71.51(12) . .
N63 Y1 N23 83.49(13) . .
N64 Y1 N23 81.90(13) . .
N61 Y1 N23 141.82(13) . .
N62 Y1 N23 145.72(13) . .
N63 Y1 N24 81.19(12) . .
N64 Y1 N24 144.97(12) . .
N61 Y1 N24 141.17(12) . .
N62 Y1 N24 79.73(12) . .
N23 Y1 N24 73.04(13) . .
N63 Y1 N22 147.38(12) . .
N64 Y1 N22 83.91(12) . .
N61 Y1 N22 78.44(12) . .
N62 Y1 N22 139.05(12) . .
N23 Y1 N22 71.51(12) . .
N24 Y1 N22 109.90(12) . .
N63 Y1 C21 142.23(13) . .
N64 Y1 C21 145.73(13) . .
N61 Y1 C21 86.11(13) . .
N62 Y1 C21 84.72(13) . .
N23 Y1 C21 101.95(14) . .
N24 Y1 C21 65.38(13) . .
N22 Y1 C21 65.78(13) . .
C105 Cl1 C105 33.2(9) . 2
C105 Cl2 C105 34.7(10) 2 .
C3 N2 C1 110.1(4) . .
C16 N24 C19 106.1(4) . .
C16 N24 Y1 122.7(3) . .
C19 N24 Y1 127.9(3) . .
C9 N22 C6 105.8(4) . .
C9 N22 Y1 119.3(3) . .
C6 N22 Y1 129.4(3) . .
C14 N23 C11 105.9(4) . .
C14 N23 Y1 124.2(3) . .
C11 N23 Y1 123.2(3) . .
C34 N33 C32 122.7(4) . .
C41 N42 C43 122.8(4) . .
C50 N51 C52 122.6(4) . .
C59 N60 C25 122.8(4) . .
C32 N61 C25 107.5(4) . .
C32 N61 Y1 123.5(3) . .
C25 N61 Y1 122.5(3) . .
C41 N62 C34 107.8(4) . .
C41 N62 Y1 124.7(3) . .
C34 N62 Y1 125.0(3) . .
C43 N63 C50 107.2(4) . .
C43 N63 Y1 124.5(3) . .
C50 N63 Y1 123.6(3) . .
C59 N64 C52 107.2(4) . .
C59 N64 Y1 125.3(3) . .
C52 N64 Y1 125.2(3) . .
Cl1A C1B Cl3A 103.6(8) . .
Cl1A C1B Cl2A 98.7(7) . .
Cl3A C1B Cl2A 109.4(8) . .
Cl2B C1C Cl1B 94.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.386(6) .
C1 C21 1.386(7) .
C1 C20 1.422(7) .
C3 N2 1.344(6) .
C3 C4 1.390(7) .
C4 C21 1.385(7) .
C4 C5 1.432(7) .
C5 C6 1.391(7) .
C5 C65 1.494(7) .
C6 N22 1.393(6) .
C6 C7 1.433(7) .
C7 C8 1.340(7) .
C8 C9 1.451(7) .
C9 N22 1.365(6) .
C9 C10 1.419(7) .
C10 C11 1.399(7) .
C10 C95 1.498(7) .
C11 N23 1.389(6) .
C11 C12 1.445(7) .
C12 C13 1.338(7) .
C13 C14 1.437(7) .
C14 N23 1.386(6) .
C14 C15 1.392(7) .
C15 C16 1.410(7) .
C15 C85 1.515(7) .
C16 N24 1.371(6) .
C16 C17 1.446(7) .
C17 C18 1.335(7) .
C18 C19 1.444(7) .
C19 N24 1.385(6) .
C19 C20 1.391(7) .
C20 C75 1.479(7) .
C21 Y1 2.823(5) .
C25 N60 1.332(6) .
C25 N61 1.372(6) .
C25 C26 1.449(7) .
C26 C27 1.392(7) .
C26 C31 1.402(7) .
C27 C28 1.384(7) .
C28 C29 1.401(8) .
C29 C30 1.382(7) .
C30 C31 1.392(7) .
C31 C32 1.459(7) .
C32 N33 1.343(6) .
C32 N61 1.361(6) .
C34 N33 1.326(6) .
C34 N62 1.375(6) .
C34 C35 1.463(7) .
C35 C36 1.390(7) .
C35 C40 1.395(7) .
C36 C37 1.390(7) .
C37 C38 1.384(8) .
C38 C39 1.382(8) .
C39 C40 1.399(7) .
C40 C41 1.454(7) .
C41 N42 1.330(6) .
C41 N62 1.370(6) .
C43 N42 1.332(6) .
C43 N63 1.370(6) .
C43 C44 1.462(7) .
C44 C45 1.380(7) .
C44 C49 1.393(7) .
C45 C46 1.388(7) .
C46 C47 1.383(8) .
C47 C48 1.387(8) .
C48 C49 1.389(7) .
C49 C50 1.467(7) .
C50 N51 1.323(6) .
C50 N63 1.375(6) .
C52 N51 1.333(6) .
C52 N64 1.375(6) .
C52 C53 1.457(7) .
C53 C54 1.390(7) .
C53 C58 1.393(7) .
C54 C55 1.385(8) .
C55 C56 1.397(8) .
C56 C57 1.388(8) .
C57 C58 1.390(7) .
C58 C59 1.462(7) .
C59 N60 1.328(6) .
C59 N64 1.373(6) .
C65 C70 1.390(7) .
C65 C66 1.392(7) .
C66 C67 1.389(7) .
C67 C68 1.382(8) .
C68 C69 1.392(8) .
C68 C71 1.541(7) .
C69 C70 1.378(7) .
C71 C74A 1.501(8) .
C71 C73 1.507(9) .
C71 C73A 1.534(9) .
C71 C72 1.538(9) .
C71 C72A 1.544(8) .
C71 C74 1.560(9) .
C75 C80 1.390(7) .
C75 C76 1.401(7) .
C76 C77 1.380(7) .
C77 C78 1.396(8) .
C78 C79 1.384(7) .
C78 C81 1.529(7) .
C79 C80 1.387(7) .
C81 C84 1.524(9) .
C81 C82 1.536(9) .
C81 C83 1.542(8) .
C85 C86 1.337(8) .
C85 C90 1.375(8) .
C86 C87 1.382(9) .
C87 C88 1.324(9) .
C88 C89 1.413(9) .
C88 C91 1.530(8) .
C89 C90 1.383(9) .
C91 C93 1.478(10) .
C91 C92 1.497(12) .
C91 C94 1.551(13) .
C95 C100 1.374(7) .
C95 C96 1.390(7) .
C96 C97 1.369(8) .
C97 C98 1.391(8) .
C98 C99 1.390(8) .
C98 C102 1.528(7) .
C99 C100 1.390(8) .
C101 C102 1.523(8) .
C102 C103 1.530(9) .
C102 C104 1.535(8) .
C105 C105 1.01(3) 2
C105 Cl1 1.677(18) .
C105 Cl2 1.699(17) .
C105 Cl1 1.834(18) 2
C106 Cl4 1.754(7) .
C106 Cl3 1.756(6) .
C106 Cl5 1.770(6) .
Y1 N63 2.381(4) .
Y1 N64 2.385(4) .
Y1 N61 2.386(4) .
Y1 N62 2.395(4) .
Y1 N23 2.413(4) .
Y1 N24 2.540(4) .
Y1 N22 2.582(4) .
Cl1 C105 1.834(18) 2
Cl2 C105 1.699(17) 2
Cl2A C1B 1.735(11) .
Cl1A C1B 1.717(10) .
C1B Cl3A 1.731(10) .
Cl1B C1C 1.785(10) .
Cl2B C1C 1.770(11) .
