#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:43:05 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269605 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128791.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_7128791
loop_
_publ_author_name
'Chang, Fei-Fan'
'Feng, Fan-da'
'Geng, Jiao'
'Huang, Wei'
_publ_section_title
;
 Self-assembly and luminescence of trinuclear lanthanide based
 supramolecular circular helicates.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9220
_journal_page_last               9223
_journal_paper_doi               10.1039/d1cc03376j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C153 H136 Cl17 Er3 N12 O18'
_chemical_formula_sum            'C153 H136 Cl17 Er3 N12 O18'
_chemical_formula_weight         3535.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-05-28 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.151(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.542(5)
_cell_length_b                   30.471(9)
_cell_length_c                   29.708(8)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.299
_cell_measurement_theta_min      2.386
_cell_volume                     16785(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (BRUKER 2000)'
_computing_data_reduction        'SAINT (BRUKER 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            58365
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.197
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7100
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         5.007
_refine_diff_density_min         -2.667
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         14776
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0803P)²+114.4298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10888
_reflns_number_total             14776
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03376j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7128789--7128791.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7128791
_shelx_shelxl_version_number     2014/7
_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   0.811
_shelx_estimated_absorpt_t_max   0.839
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'
'-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
Er1 Er 0.5000 0.08239(2) 0.2500 0.02172(13) Uani 1 2 d S T P . .
Er2 Er 0.34433(2) 0.31054(2) 0.15462(2) 0.02520(11) Uani 1 1 d . . . . .
C1 C 0.3083(5) 0.4171(2) 0.1423(2) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.3455(5) 0.4550(3) 0.1299(3) 0.047(2) Uani 1 1 d . . . . .
C3 C 0.3089(6) 0.4908(3) 0.1125(3) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.3340 0.5171 0.1054 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2352(6) 0.4879(3) 0.1056(3) 0.053(3) Uani 1 1 d . . . . .
C5 C 0.1980(5) 0.4512(3) 0.1139(3) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.1475 0.4500 0.1084 0.055 Uiso 1 1 calc R U . . .
C6 C 0.2351(5) 0.4142(3) 0.1309(2) 0.037(2) Uani 1 1 d . . . . .
C7 C 0.4265(5) 0.4553(3) 0.1382(3) 0.046(2) Uani 1 1 d . . . . .
H7A H 0.4473 0.4832 0.1272 0.055 Uiso 1 1 calc R U . . .
H7B H 0.4362 0.4531 0.1709 0.055 Uiso 1 1 calc R U . . .
C8 C 0.5384(4) 0.4086(3) 0.1300(3) 0.0370(19) Uani 1 1 d . . . . .
H8A H 0.5712 0.4304 0.1163 0.044 Uiso 1 1 calc R U . . .
H8B H 0.5413 0.4120 0.1631 0.044 Uiso 1 1 calc R U . . .
C9 C 0.5625(4) 0.3637(2) 0.1174(2) 0.0312(16) Uani 1 1 d . U . . .
C10 C 0.5176(4) 0.3273(2) 0.1290(2) 0.0280(17) Uani 1 1 d . . . . .
C11 C 0.5392(4) 0.2847(2) 0.1193(2) 0.0265(16) Uani 1 1 d . . . . .
C12 C 0.6057(4) 0.2777(3) 0.0984(2) 0.0362(19) Uani 1 1 d . . . . .
H12 H 0.6205 0.2487 0.0912 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6504(5) 0.3132(3) 0.0882(3) 0.043(2) Uani 1 1 d . . . . .
C14 C 0.6286(5) 0.3559(3) 0.0969(2) 0.0398(19) Uani 1 1 d . U . . .
H14 H 0.6589 0.3798 0.0888 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4959(4) 0.2472(2) 0.1307(2) 0.0246(16) Uani 1 1 d . . . . .
H15 H 0.5170 0.2192 0.1258 0.029 Uiso 1 1 calc R U . . .
C16 C 0.1954(5) 0.3743(3) 0.1351(2) 0.0369(19) Uani 1 1 d . . . . .
H16 H 0.1453 0.3755 0.1282 0.044 Uiso 1 1 calc R U . . .
C17 C 0.2422(4) 0.2720(2) 0.0744(2) 0.0319(18) Uani 1 1 d . . . . .
C18 C 0.1789(4) 0.2464(2) 0.0709(2) 0.0319(18) Uani 1 1 d . . . . .
C19 C 0.1310(5) 0.2531(3) 0.0361(3) 0.042(2) Uani 1 1 d . . . . .
H19 H 0.0883 0.2359 0.0344 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1441(5) 0.2848(3) 0.0032(2) 0.041(2) Uani 1 1 d . . . . .
C21 C 0.2033(5) 0.3105(3) 0.0051(2) 0.039(2) Uani 1 1 d . . . . .
H21 H 0.2118 0.3316 -0.0177 0.047 Uiso 1 1 calc R U . . .
C22 C 0.2531(4) 0.3058(2) 0.0416(2) 0.0323(18) Uani 1 1 d . . . . .
C23 C 0.1669(5) 0.2125(3) 0.1074(2) 0.038(2) Uani 1 1 d . . . . .
H23A H 0.2078 0.1916 0.1078 0.046 Uiso 1 1 calc R U . . .
H23B H 0.1223 0.1958 0.1008 0.046 Uiso 1 1 calc R U . . .
C24 C 0.1665(4) 0.2009(3) 0.1909(3) 0.0349(18) Uani 1 1 d . . . . .
H24A H 0.1185 0.1879 0.1965 0.042 Uiso 1 1 calc R U . . .
H24B H 0.1993 0.1770 0.1813 0.042 Uiso 1 1 calc R U . . .
C25 C 0.1947(4) 0.2208(2) 0.2339(2) 0.0315(17) Uani 1 1 d . . . . .
C26 C 0.2519(4) 0.2515(2) 0.2324(2) 0.0302(17) Uani 1 1 d . . . . .
C27 C 0.2801(4) 0.2690(2) 0.2728(2) 0.0309(17) Uani 1 1 d . . . . .
C28 C 0.2531(4) 0.2545(3) 0.3138(3) 0.0360(19) Uani 1 1 d . . . . .
H28 H 0.2722 0.2658 0.3412 0.043 Uiso 1 1 calc R U . . .
C29 C 0.1985(5) 0.2235(3) 0.3148(3) 0.042(2) Uani 1 1 d . . . . .
C30 C 0.1693(5) 0.2076(3) 0.2751(3) 0.039(2) Uani 1 1 d . . . . .
H30 H 0.1309 0.1870 0.2764 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3387(4) 0.3007(2) 0.2732(2) 0.0269(16) Uani 1 1 d . . . . .
H31 H 0.3553 0.3100 0.3019 0.032 Uiso 1 1 calc R U . . .
C32 C 0.4316(4) 0.3454(2) 0.2495(2) 0.0272(16) Uani 1 1 d . . . . .
H32A H 0.4246 0.3593 0.2793 0.033 Uiso 1 1 calc R U . . .
H32B H 0.4359 0.3690 0.2267 0.033 Uiso 1 1 calc R U . . .
C33 C 0.5000 0.3179(3) 0.2500 0.022(2) Uani 1 2 d S T P . .
H33A H 0.5004 0.2988 0.2231 0.026 Uiso 0.5 1 calc R U P . .
H33B H 0.4996 0.2988 0.2769 0.026 Uiso 0.5 1 calc R U P . .
C34 C 0.3108(5) 0.3351(3) 0.0452(3) 0.040(2) Uani 1 1 d . . . . .
H34 H 0.3200 0.3530 0.0197 0.048 Uiso 1 1 calc R U . . .
C35 C 0.4558(5) 0.4197(3) 0.0634(3) 0.043(2) Uani 1 1 d . . . . .
H35A H 0.4787 0.3931 0.0509 0.051 Uiso 1 1 calc R U . . .
H35B H 0.4041 0.4187 0.0551 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4891(5) 0.4592(3) 0.0411(3) 0.058(3) Uani 1 1 d . . . . .
H36A H 0.4647 0.4642 0.0118 0.069 Uiso 1 1 calc R U . . .
H36B H 0.4805 0.4853 0.0601 0.069 Uiso 1 1 calc R U . . .
C37 C 0.5665(6) 0.4550(3) 0.0332(3) 0.056(3) Uani 1 1 d . . . . .
C38 C 0.5940(6) 0.4239(4) 0.0027(4) 0.068(3) Uani 1 1 d . . . . .
H38 H 0.5618 0.4051 -0.0130 0.082 Uiso 1 1 calc R U . . .
C39 C 0.6671(6) 0.4205(4) -0.0047(4) 0.077(3) Uani 1 1 d . . . . .
H39 H 0.6840 0.3990 -0.0253 0.092 Uiso 1 1 calc R U . . .
C40 C 0.7173(7) 0.4473(5) 0.0170(5) 0.094(5) Uani 1 1 d . . . . .
H40 H 0.7675 0.4436 0.0119 0.113 Uiso 1 1 calc R U . . .
C41 C 0.6925(8) 0.4793(5) 0.0460(4) 0.091(4) Uani 1 1 d . U . . .
H41 H 0.7257 0.4981 0.0609 0.110 Uiso 1 1 calc R U . . .
C42 C 0.6159(7) 0.4841(4) 0.0538(4) 0.073(3) Uani 1 1 d . U . . .
H42 H 0.5988 0.5069 0.0727 0.088 Uiso 1 1 calc R U . . .
C43 C 0.0928(4) 0.2624(3) 0.1547(3) 0.0390(19) Uani 1 1 d . . . . .
H43A H 0.0958 0.2850 0.1309 0.047 Uiso 1 1 calc R U . . .
H43B H 0.0506 0.2435 0.1479 0.047 Uiso 1 1 calc R U . . .
C44 C 0.0806(5) 0.2845(3) 0.1988(3) 0.042(2) Uani 1 1 d . . . . .
H44A H 0.1253 0.2993 0.2089 0.051 Uiso 1 1 calc R U . . .
H44B H 0.0667 0.2626 0.2218 0.051 Uiso 1 1 calc R U . . .
C45 C 0.0207(5) 0.3180(3) 0.1929(3) 0.044(2) Uani 1 1 d . . . . .
C46 C -0.0490(5) 0.3039(4) 0.1830(4) 0.062(3) Uani 1 1 d . . . . .
H46 H -0.0591 0.2735 0.1803 0.075 Uiso 1 1 calc R U . . .
C47 C -0.1040(6) 0.3347(5) 0.1771(4) 0.086(4) Uani 1 1 d . . . . .
H47 H -0.1519 0.3251 0.1712 0.103 Uiso 1 1 calc R U . . .
C48 C -0.0891(8) 0.3794(5) 0.1799(4) 0.086(4) Uani 1 1 d . . . . .
H48 H -0.1260 0.4004 0.1746 0.103 Uiso 1 1 calc R U . . .
C49 C -0.0203(7) 0.3928(4) 0.1904(4) 0.073(3) Uani 1 1 d . . . . .
H49 H -0.0103 0.4233 0.1930 0.087 Uiso 1 1 calc R U . . .
C50 C 0.0346(6) 0.3628(3) 0.1972(3) 0.054(2) Uani 1 1 d . . . . .
H50 H 0.0817 0.3727 0.2048 0.065 Uiso 1 1 calc R U . . .
C51 C 0.4011(4) 0.2049(2) 0.1580(2) 0.0250(16) Uani 1 1 d . . . . .
H51A H 0.4242 0.1821 0.1393 0.030 Uiso 1 1 calc R U . . .
H51B H 0.3487 0.2048 0.1514 0.030 Uiso 1 1 calc R U . . .
C52 C 0.4134(4) 0.1947(2) 0.2076(2) 0.0245(16) Uani 1 1 d . . . . .
H52A H 0.4010 0.2209 0.2258 0.029 Uiso 1 1 calc R U . . .
H52B H 0.4651 0.1882 0.2126 0.029 Uiso 1 1 calc R U . . .
C53 C 0.3682(4) 0.1557(2) 0.2236(2) 0.0245(15) Uani 1 1 d . . . . .
H53A H 0.3183 0.1655 0.2300 0.029 Uiso 1 1 calc R U . . .
H53B H 0.3662 0.1330 0.1998 0.029 Uiso 1 1 calc R U . . .
C54 C 0.3716(4) 0.1476(2) 0.3017(2) 0.0221(15) Uani 1 1 d . . . . .
H54 H 0.3283 0.1642 0.2999 0.027 Uiso 1 1 calc R U . . .
C55 C 0.3969(4) 0.1368(2) 0.3468(2) 0.0250(16) Uani 1 1 d . . . . .
C56 C 0.4650(4) 0.1166(2) 0.3541(2) 0.0211(15) Uani 1 1 d . . . . .
C57 C 0.4878(4) 0.1081(2) 0.3986(2) 0.0246(16) Uani 1 1 d . . . . .
C58 C 0.4437(4) 0.1189(2) 0.4352(2) 0.0295(17) Uani 1 1 d . . . . .
H58 H 0.4589 0.1127 0.4651 0.035 Uiso 1 1 calc R U . . .
C59 C 0.3777(4) 0.1389(3) 0.4272(2) 0.0322(18) Uani 1 1 d . . . . .
C60 C 0.3545(4) 0.1478(2) 0.3845(2) 0.0275(16) Uani 1 1 d . . . . .
H60 H 0.3091 0.1617 0.3802 0.033 Uiso 1 1 calc R U . . .
C61 C 0.5630(4) 0.0901(2) 0.4054(2) 0.0296(17) Uani 1 1 d . . . . .
H61A H 0.5694 0.0818 0.4374 0.036 Uiso 1 1 calc R U . . .
H61B H 0.5986 0.1133 0.3983 0.036 Uiso 1 1 calc R U . . .
C62 C 0.6561(4) 0.0424(3) 0.3700(3) 0.038(2) Uani 1 1 d . . . . .
H62A H 0.6765 0.0303 0.3982 0.046 Uiso 1 1 calc R U . . .
H62B H 0.6808 0.0706 0.3637 0.046 Uiso 1 1 calc R U . . .
C63 C 0.6697(4) 0.0103(3) 0.3313(3) 0.0352(18) Uani 1 1 d . . . . .
C64 C 0.6347(4) 0.0191(2) 0.2895(2) 0.0296(17) Uani 1 1 d . . . . .
C65 C 0.6451(4) -0.0098(2) 0.2528(3) 0.0370(19) Uani 1 1 d . . . . .
C66 C 0.6960(5) -0.0444(3) 0.2568(3) 0.051(2) Uani 1 1 d . . . . .
H66 H 0.7045 -0.0636 0.2322 0.061 Uiso 1 1 calc R U . . .
C67 C 0.7321(5) -0.0498(3) 0.2960(3) 0.051(2) Uani 1 1 d . . . . .
C68 C 0.7186(5) -0.0235(3) 0.3342(3) 0.049(2) Uani 1 1 d . . . . .
H68 H 0.7432 -0.0291 0.3617 0.059 Uiso 1 1 calc R U . . .
C69 C 0.3956(5) -0.0042(3) 0.2881(3) 0.043(2) Uani 1 1 d . . . . .
H69 H 0.3839 -0.0232 0.3124 0.052 Uiso 1 1 calc R U . . .
C70 C 0.5340(5) 0.0109(2) 0.3891(2) 0.037(2) Uani 1 1 d . . . . .
H70A H 0.5447 -0.0132 0.3678 0.044 Uiso 1 1 calc R U . . .
H70B H 0.4821 0.0180 0.3864 0.044 Uiso 1 1 calc R U . . .
C71 C 0.5495(6) -0.0052(3) 0.4373(3) 0.055(3) Uani 1 1 d . . . . .
H71A H 0.6018 -0.0033 0.4436 0.067 Uiso 1 1 calc R U . . .
H71B H 0.5240 0.0137 0.4592 0.067 Uiso 1 1 calc R U . . .
C72 C 0.5246(7) -0.0520(3) 0.4427(3) 0.060(3) Uani 1 1 d . U . . .
C73 C 0.5719(8) -0.0864(3) 0.4316(3) 0.079(3) Uani 1 1 d . U . . .
H73 H 0.6196 -0.0793 0.4226 0.094 Uiso 1 1 calc R U . . .
C74 C 0.5516(9) -0.1298(4) 0.4332(3) 0.086(4) Uani 1 1 d . U . . .
H74 H 0.5840 -0.1525 0.4247 0.103 Uiso 1 1 calc R U . . .
C75 C 0.4830(9) -0.1391(4) 0.4476(4) 0.087(3) Uani 1 1 d . U . . .
H75 H 0.4681 -0.1689 0.4493 0.104 Uiso 1 1 calc R U . . .
C76 C 0.4361(8) -0.1073(4) 0.4595(3) 0.076(3) Uani 1 1 d . U . . .
H76 H 0.3888 -0.1143 0.4693 0.091 Uiso 1 1 calc R U . . .
C77 C 0.4600(7) -0.0626(4) 0.4567(3) 0.071(3) Uani 1 1 d . U . . .
H77 H 0.4278 -0.0398 0.4654 0.085 Uiso 1 1 calc R U . . .
Cl1 Cl 0.18883(16) 0.53520(8) 0.08661(10) 0.0718(8) Uani 1 1 d . . . . .
Cl2 Cl 0.73295(14) 0.30383(9) 0.06286(8) 0.0623(7) Uani 1 1 d . . . . .
Cl3 Cl 0.08244(14) 0.29237(10) -0.04004(7) 0.0637(7) Uani 1 1 d . . . . .
Cl4 Cl 0.16597(15) 0.20533(10) 0.36651(8) 0.0656(7) Uani 1 1 d . . . . .
Cl5 Cl 0.32304(13) 0.15311(8) 0.47259(7) 0.0532(6) Uani 1 1 d . . . . .
Cl6 Cl 0.79381(16) -0.09250(10) 0.30197(11) 0.0837(10) Uani 1 1 d . . . . .
Cl7 Cl 0.0000 0.9777(4) 0.2500 0.402(8) Uani 1 2 d S T P . .
Cl8 Cl 0.7753(3) 0.10720(15) 0.42826(18) 0.1333(16) Uani 1 1 d . . . . .
Cl9 Cl 0.7536(9) 0.0560(3) 0.4787(2) 0.402(8) Uani 1 1 d . . . . .
N1 N 0.4614(4) 0.4175(2) 0.1144(2) 0.0376(16) Uani 1 1 d . . . . .
N2 N 0.4313(3) 0.24759(19) 0.14695(17) 0.0240(13) Uani 1 1 d . . . . .
N3 N 0.1604(3) 0.2345(2) 0.15315(19) 0.0320(15) Uani 1 1 d . . . . .
N4 N 0.3702(3) 0.31753(18) 0.23893(19) 0.0262(14) Uani 1 1 d . . . . .
N5 N 0.4007(3) 0.13730(19) 0.26456(18) 0.0253(13) Uani 1 1 d . . . . .
N6 N 0.5770(3) 0.05052(19) 0.37601(19) 0.0275(14) Uani 1 1 d . . . . .
O1 O 0.3424(3) 0.38498(17) 0.16191(17) 0.0375(13) Uani 1 1 d . . . . .
O2 O 0.4558(3) 0.33627(15) 0.14889(15) 0.0263(11) Uani 1 1 d . . . . .
H2A H 0.4472 0.3662 0.1391 0.039 Uiso 1 1 d R U . . .
O3 O 0.2869(3) 0.26492(16) 0.10680(16) 0.0319(12) Uani 1 1 d . . . . .
O4 O 0.2773(3) 0.26366(16) 0.19347(15) 0.0296(12) Uani 1 1 d . . . . .
H4A H 0.2325 0.2659 0.1767 0.044 Uiso 1 1 d R U . . .
O5 O 0.2202(3) 0.33788(17) 0.14708(16) 0.0357(13) Uani 1 1 d . . . . .
O6 O 0.3521(3) 0.34027(17) 0.07873(16) 0.0356(13) Uani 1 1 d . . . . .
O7 O 0.5072(3) 0.10684(16) 0.32100(15) 0.0263(11) Uani 1 1 d . . . . .
O8 O 0.5947(3) 0.05341(16) 0.28624(15) 0.0317(12) Uani 1 1 d . . . . .
O9 O 0.4444(3) 0.02273(18) 0.29503(17) 0.0399(14) 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'
Cl Cl 0.1484 0.1585 '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'
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
O8 Er1 O8 133.5(3) . 2_655 ?
O8 Er1 O7 128.93(17) . 2_655 ?
O8 Er1 O7 68.53(17) 2_655 2_655 ?
O8 Er1 O7 68.53(17) . . ?
O8 Er1 O7 128.93(17) 2_655 . ?
O7 Er1 O7 141.2(2) 2_655 . ?
O8 Er1 O9 77.19(19) . . ?
O8 Er1 O9 69.14(17) 2_655 . ?
O7 Er1 O9 136.63(17) 2_655 . ?
O7 Er1 O9 76.11(17) . . ?
O8 Er1 O9 69.15(17) . 2_655 ?
O8 Er1 O9 77.19(19) 2_655 2_655 ?
O7 Er1 O9 76.11(17) 2_655 2_655 ?
O7 Er1 O9 136.63(17) . 2_655 ?
O9 Er1 O9 85.9(3) . 2_655 ?
O8 Er1 N5 138.58(17) . . ?
O8 Er1 N5 76.87(19) 2_655 . ?
O7 Er1 N5 84.24(17) 2_655 . ?
O7 Er1 N5 70.11(17) . . ?
O9 Er1 N5 95.10(19) . . ?
O9 Er1 N5 151.79(18) 2_655 . ?
O8 Er1 N5 76.87(19) . 2_655 ?
O8 Er1 N5 138.58(17) 2_655 2_655 ?
O7 Er1 N5 70.11(17) 2_655 2_655 ?
O7 Er1 N5 84.24(17) . 2_655 ?
O9 Er1 N5 151.79(18) . 2_655 ?
O9 Er1 N5 95.10(19) 2_655 2_655 ?
N5 Er1 N5 97.0(3) . 2_655 ?
O2 Er2 O4 142.28(17) . . ?
O2 Er2 O3 127.50(17) . . ?
O4 Er2 O3 70.51(17) . . ?
O2 Er2 O1 70.75(18) . . ?
O4 Er2 O1 125.60(19) . . ?
O3 Er2 O1 131.79(17) . . ?
O2 Er2 O6 74.91(17) . . ?
O4 Er2 O6 139.09(18) . . ?
O3 Er2 O6 71.02(18) . . ?
O1 Er2 O6 73.66(18) . . ?
O2 Er2 O5 138.25(17) . . ?
O4 Er2 O5 74.91(18) . . ?
O3 Er2 O5 73.18(18) . . ?
O1 Er2 O5 69.89(18) . . ?
O6 Er2 O5 81.22(17) . . ?
O2 Er2 N2 70.43(18) . . ?
O4 Er2 N2 85.21(19) . . ?
O3 Er2 N2 76.96(18) . . ?
O1 Er2 N2 141.04(19) . . ?
O6 Er2 N2 99.21(17) . . ?
O5 Er2 N2 148.24(18) . . ?
O2 Er2 N4 82.71(18) . . ?
O4 Er2 N4 69.42(18) . . ?
O3 Er2 N4 139.11(18) . . ?
O1 Er2 N4 80.04(17) . . ?
O6 Er2 N4 149.81(18) . . ?
O5 Er2 N4 103.56(17) . . ?
N2 Er2 N4 91.92(17) . . ?
O1 C1 C2 120.0(8) . . ?
O1 C1 C6 121.9(8) . . ?
C2 C1 C6 118.0(7) . . ?
C3 C2 C1 120.6(9) . . ?
C3 C2 C7 122.5(8) . . ?
C1 C2 C7 116.8(7) . . ?
C4 C3 C2 119.1(9) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 122.5(8) . . ?
C5 C4 Cl1 119.2(8) . . ?
C3 C4 Cl1 118.3(8) . . ?
C4 C5 C6 118.8(9) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 120.4(8) . . ?
C1 C6 C16 122.3(7) . . ?
C5 C6 C16 117.3(8) . . ?
N1 C7 C2 110.2(7) . . ?
N1 C7 H7A 109.6 . . ?
C2 C7 H7A 109.6 . . ?
N1 C7 H7B 109.6 . . ?
C2 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 N1 111.7(6) . . ?
C9 C8 H8A 109.3 . . ?
N1 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
N1 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C14 C9 C10 119.1(7) . . ?
C14 C9 C8 122.2(7) . . ?
C10 C9 C8 118.6(7) . . ?
O2 C10 C11 122.5(7) . . ?
O2 C10 C9 117.1(6) . . ?
C11 C10 C9 120.5(7) . . ?
C10 C11 C12 119.2(7) . . ?
C10 C11 C15 122.2(7) . . ?
C12 C11 C15 118.6(7) . . ?
C13 C12 C11 120.3(8) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.8(8) . . ?
C14 C13 Cl2 119.6(7) . . ?
C12 C13 Cl2 119.6(7) . . ?
C13 C14 C9 120.0(7) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
N2 C15 C11 126.9(7) . . ?
N2 C15 H15 116.6 . . ?
C11 C15 H15 116.6 . . ?
O5 C16 C6 126.2(8) . . ?
O5 C16 H16 116.9 . . ?
C6 C16 H16 116.9 . . ?
O3 C17 C18 119.7(7) . . ?
O3 C17 C22 122.6(7) . . ?
C18 C17 C22 117.7(7) . . ?
C19 C18 C17 120.5(7) . . ?
C19 C18 C23 122.9(8) . . ?
C17 C18 C23 116.6(7) . . ?
C18 C19 C20 121.0(8) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 121.0(8) . . ?
C21 C20 Cl3 119.2(7) . . ?
C19 C20 Cl3 119.7(7) . . ?
C20 C21 C22 119.9(8) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C34 C22 C21 119.2(7) . . ?
C34 C22 C17 121.1(7) . . ?
C21 C22 C17 119.7(7) . . ?
C18 C23 N3 110.7(6) . . ?
C18 C23 H23A 109.5 . . ?
N3 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 N3 112.2(6) . . ?
C25 C24 H24A 109.2 . . ?
N3 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
N3 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C30 C25 C26 118.8(7) . . ?
C30 C25 C24 121.2(7) . . ?
C26 C25 C24 119.8(6) . . ?
O4 C26 C27 121.0(7) . . ?
O4 C26 C25 119.2(7) . . ?
C27 C26 C25 119.8(7) . . ?
C28 C27 C26 119.5(7) . . ?
C28 C27 C31 118.4(7) . . ?
C26 C27 C31 122.1(7) . . ?
C29 C28 C27 119.9(7) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.4(7) . . ?
C30 C29 Cl4 120.4(7) . . ?
C28 C29 Cl4 119.3(6) . . ?
C25 C30 C29 121.5(8) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
N4 C31 C27 127.0(7) . . ?
N4 C31 H31 116.5 . . ?
C27 C31 H31 116.5 . . ?
N4 C32 C33 109.4(6) . . ?
N4 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
N4 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 C32 113.0(8) . 2_655 ?
C32 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 2_655 . ?
C32 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 2_655 . ?
H33A C33 H33B 107.8 . . ?
O6 C34 C22 127.0(7) . . ?
O6 C34 H34 116.5 . . ?
C22 C34 H34 116.5 . . ?
C36 C35 N1 116.6(7) . . ?
C36 C35 H35A 108.2 . . ?
N1 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
N1 C35 H35B 108.2 . . ?
H35A C35 H35B 107.3 . . ?
C37 C36 C35 113.9(8) . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 C42 117.7(11) . . ?
C38 C37 C36 121.3(10) . . ?
C42 C37 C36 120.9(10) . . ?
C39 C38 C37 120.7(11) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 122.6(13) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C41 C40 C39 118.5(13) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C40 C41 C42 120.0(12) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 120.2(12) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 N3 114.1(7) . . ?
C44 C43 H43A 108.7 . . ?
N3 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
N3 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 C45 108.5(7) . . ?
C43 C44 H44A 110.0 . . ?
C45 C44 H44A 110.0 . . ?
C43 C44 H44B 110.0 . . ?
C45 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
C46 C45 C50 119.5(9) . . ?
C46 C45 C44 119.7(9) . . ?
C50 C45 C44 120.8(8) . . ?
C45 C46 C47 119.8(11) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 120.3(12) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C49 C48 C47 119.3(11) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C50 121.2(12) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C49 C50 C45 119.9(11) . . ?
C49 C50 H50 120.1 . . ?
C45 C50 H50 120.1 . . ?
N2 C51 C52 110.2(5) . . ?
N2 C51 H51A 109.6 . . ?
C52 C51 H51A 109.6 . . ?
N2 C51 H51B 109.6 . . ?
C52 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C51 C52 C53 112.3(6) . . ?
C51 C52 H52A 109.1 . . ?
C53 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.9 . . ?
N5 C53 C52 109.3(6) . . ?
N5 C53 H53A 109.8 . . ?
C52 C53 H53A 109.8 . . ?
N5 C53 H53B 109.8 . . ?
C52 C53 H53B 109.8 . . ?
H53A C53 H53B 108.3 . . ?
N5 C54 C55 127.4(6) . . ?
N5 C54 H54 116.3 . . ?
C55 C54 H54 116.3 . . ?
C60 C55 C56 118.6(6) . . ?
C60 C55 C54 119.8(7) . . ?
C56 C55 C54 121.5(6) . . ?
O7 C56 C57 119.4(6) . . ?
O7 C56 C55 121.6(6) . . ?
C57 C56 C55 119.0(6) . . ?
C58 C57 C56 120.7(7) . . ?
C58 C57 C61 121.4(6) . . ?
C56 C57 C61 117.7(6) . . ?
C59 C58 C57 119.0(7) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
C60 C59 C58 121.6(6) . . ?
C60 C59 Cl5 119.1(6) . . ?
C58 C59 Cl5 119.3(6) . . ?
C59 C60 C55 121.0(7) . . ?
C59 C60 H60 119.5 . . ?
C55 C60 H60 119.5 . . ?
C57 C61 N6 111.8(6) . . ?
C57 C61 H61A 109.3 . . ?
N6 C61 H61A 109.3 . . ?
C57 C61 H61B 109.3 . . ?
N6 C61 H61B 109.3 . . ?
H61A C61 H61B 107.9 . . ?
N6 C62 C63 110.9(6) . . ?
N6 C62 H62A 109.5 . . ?
C63 C62 H62A 109.5 . . ?
N6 C62 H62B 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.0 . . ?
C68 C63 C64 119.5(7) . . ?
C68 C63 C62 122.9(7) . . ?
C64 C63 C62 117.4(6) . . ?
O8 C64 C65 121.8(7) . . ?
O8 C64 C63 118.6(6) . . ?
C65 C64 C63 119.6(7) . . ?
C64 C65 C66 119.3(8) . . ?
C64 C65 C69 120.4(7) . 2_655 ?
C66 C65 C69 120.4(7) . 2_655 ?
C67 C66 C65 119.3(8) . . ?
C67 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
C66 C67 C68 122.3(8) . . ?
C66 C67 Cl6 120.1(7) . . ?
C68 C67 Cl6 117.5(7) . . ?
C63 C68 C67 119.7(8) . . ?
C63 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
O9 C69 C65 126.8(7) . 2_655 ?
O9 C69 H69 116.6 . . ?
C65 C69 H69 116.6 2_655 . ?
N6 C70 C71 113.6(6) . . ?
N6 C70 H70A 108.8 . . ?
C71 C70 H70A 108.8 . . ?
N6 C70 H70B 108.8 . . ?
C71 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
C72 C71 C70 110.2(7) . . ?
C72 C71 H71A 109.6 . . ?
C70 C71 H71A 109.6 . . ?
C72 C71 H71B 109.6 . . ?
C70 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C77 C72 C73 117.7(10) . . ?
C77 C72 C71 123.0(11) . . ?
C73 C72 C71 119.3(11) . . ?
C74 C73 C72 122.5(13) . . ?
C74 C73 H73 118.7 . . ?
C72 C73 H73 118.7 . . ?
C75 C74 C73 117.6(14) . . ?
C75 C74 H74 121.2 . . ?
C73 C74 H74 121.2 . . ?
C76 C75 C74 122.1(12) . . ?
C76 C75 H75 118.9 . . ?
C74 C75 H75 118.9 . . ?
C75 C76 C77 117.9(13) . . ?
C75 C76 H76 121.0 . . ?
C77 C76 H76 121.0 . . ?
C72 C77 C76 122.1(13) . . ?
C72 C77 H77 118.9 . . ?
C76 C77 H77 118.9 . . ?
C7 N1 C35 114.1(6) . . ?
C7 N1 C8 113.5(6) . . ?
C35 N1 C8 111.8(6) . . ?
C15 N2 C51 115.8(6) . . ?
C15 N2 Er2 129.4(5) . . ?
C51 N2 Er2 114.5(4) . . ?
C43 N3 C23 110.0(6) . . ?
C43 N3 C24 114.5(6) . . ?
C23 N3 C24 110.9(6) . . ?
C31 N4 C32 114.8(6) . . ?
C31 N4 Er2 131.2(5) . . ?
C32 N4 Er2 113.9(4) . . ?
C54 N5 C53 116.8(6) . . ?
C54 N5 Er1 128.6(5) . . ?
C53 N5 Er1 114.2(4) . . ?
C62 N6 C70 114.8(6) . . ?
C62 N6 C61 111.7(6) . . ?
C70 N6 C61 113.6(6) . . ?
C1 O1 Er2 135.5(5) . . ?
C10 O2 Er2 140.5(4) . . ?
C10 O2 H2A 101.6 . . ?
Er2 O2 H2A 101.7 . . ?
C17 O3 Er2 132.1(5) . . ?
C26 O4 Er2 148.0(5) . . ?
C26 O4 H4A 99.5 . . ?
Er2 O4 H4A 99.6 . . ?
C16 O5 Er2 132.0(5) . . ?
C34 O6 Er2 130.2(5) . . ?
C56 O7 Er1 139.3(4) . . ?
C64 O8 Er1 144.0(5) . . ?
C69 O9 Er1 134.5(5) . . ?
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
Er1 O8 2.238(5) . ?
Er1 O8 2.238(5) 2_655 ?
Er1 O7 2.241(4) 2_655 ?
Er1 O7 2.241(4) . ?
Er1 O9 2.483(5) . ?
Er1 O9 2.483(5) 2_655 ?
Er1 N5 2.526(6) . ?
Er1 N5 2.526(6) 2_655 ?
Er2 O2 2.217(5) . ?
Er2 O4 2.219(5) . ?
Er2 O3 2.253(5) . ?
Er2 O1 2.279(5) . ?
Er2 O6 2.435(5) . ?
Er2 O5 2.458(5) . ?
Er2 N2 2.516(6) . ?
Er2 N4 2.558(6) . ?
C1 O1 1.302(9) . ?
C1 C2 1.394(12) . ?
C1 C6 1.401(12) . ?
C2 C3 1.386(12) . ?
C2 C7 1.523(12) . ?
C3 C4 1.383(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.338(13) . ?
C4 Cl1 1.770(9) . ?
C5 C6 1.416(11) . ?
C5 H5 0.9500 . ?
C6 C16 1.425(12) . ?
C7 N1 1.497(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.486(11) . ?
C8 N1 1.525(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.392(11) . ?
C9 C10 1.430(10) . ?
C10 O2 1.319(9) . ?
C10 C11 1.391(10) . ?
C11 C12 1.398(10) . ?
C11 C15 1.435(10) . ?
C12 C13 1.396(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(12) . ?
C13 Cl2 1.730(8) . ?
C14 H14 0.9500 . ?
C15 N2 1.294(9) . ?
C15 H15 0.9500 . ?
C16 O5 1.253(9) . ?
C16 H16 0.9500 . ?
C17 O3 1.286(9) . ?
C17 C18 1.413(11) . ?
C17 C22 1.433(10) . ?
C18 C19 1.378(11) . ?
C18 C23 1.513(11) . ?
C19 C20 1.395(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.349(12) . ?
C20 Cl3 1.733(8) . ?
C21 C22 1.429(11) . ?
C21 H21 0.9500 . ?
C22 C34 1.397(12) . ?
C23 N3 1.520(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.509(11) . ?
C24 N3 1.522(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.372(10) . ?
C25 C26 1.415(11) . ?
C26 O4 1.304(8) . ?
C26 C27 1.412(10) . ?
C27 C28 1.389(10) . ?
C27 C31 1.454(11) . ?
C28 C29 1.386(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(12) . ?
C29 Cl4 1.743(8) . ?
C30 H30 0.9500 . ?
C31 N4 1.283(9) . ?
C31 H31 0.9500 . ?
C32 N4 1.454(9) . ?
C32 C33 1.520(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C32 1.520(9) 2_655 ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O6 1.266(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.509(11) . ?
C35 N1 1.520(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.460(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.409(15) . ?
C37 C42 1.411(14) . ?
C38 C39 1.377(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(19) . ?
C40 H40 0.9500 . ?
C41 C42 1.446(17) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.490(11) . ?
C43 N3 1.516(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.518(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.392(13) . ?
C45 C50 1.395(13) . ?
C46 C47 1.397(16) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(19) . ?
C47 H47 0.9500 . ?
C48 C49 1.374(17) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(14) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 N2 1.453(9) . ?
C51 C52 1.522(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.531(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 N5 1.468(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 N5 1.269(8) . ?
C54 C55 1.455(9) . ?
C54 H54 0.9500 . ?
C55 C60 1.412(9) . ?
C55 C56 1.420(10) . ?
C56 O7 1.292(8) . ?
C56 C57 1.413(9) . ?
C57 C58 1.401(10) . ?
C57 C61 1.512(10) . ?
C58 C59 1.388(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.365(10) . ?
C59 Cl5 1.743(7) . ?
C60 H60 0.9500 . ?
C61 N6 1.514(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 N6 1.497(10) . ?
C62 C63 1.532(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C68 1.374(11) . ?
C63 C64 1.426(10) . ?
C64 O8 1.287(8) . ?
C64 C65 1.414(10) . ?
C65 C66 1.420(11) . ?
C65 C69 1.439(11) 2_655 ?
C66 C67 1.353(12) . ?
C66 H66 0.9500 . ?
C67 C68 1.410(12) . ?
C67 Cl6 1.742(9) . ?
C68 H68 0.9500 . ?
C69 O9 1.238(10) . ?
C69 C65 1.439(11) 2_655 ?
C69 H69 0.9500 . ?
C70 N6 1.499(9) . ?
C70 C71 1.540(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.508(12) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C77 1.310(15) . ?
C72 C73 1.404(16) . ?
C73 C74 1.376(15) . ?
C73 H73 0.9500 . ?
C74 C75 1.373(18) . ?
C74 H74 0.9500 . ?
C75 C76 1.349(17) . ?
C75 H75 0.9500 . ?
C76 C77 1.436(14) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
O2 H2A 0.9700 . ?
O4 H4A 0.9700 . ?
