#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:16:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179238 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/58/4315891.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_4315891
loop_
_publ_author_name
'Jue-Chao Jiang'
'Zhao-Lian Chu'
'Wei Huang'
'Gang Wang'
'Xiao-Zeng You'
_publ_section_title
;
 Dinuclear Cadmium(II), Zinc(II), and Manganese(II), Trinuclear
 Nickel(II), and Pentanuclear Copper(II) Complexes with Novel Macrocyclic
 and Acyclic Schiff-Base Ligands Having Enantiopure or Racemic Camphoric
 Diamine Components
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5897
_journal_page_last               5911
_journal_paper_doi               10.1021/ic100349d
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C34 H42 Cd2 Cl2 N4 O2'
_chemical_formula_sum            'C34 H42 Cd2 Cl2 N4 O2'
_chemical_formula_weight         834.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 111.450(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.779(3)
_cell_length_b                   13.251(3)
_cell_length_c                   18.210(4)
_cell_measurement_reflns_used    9088
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.894
_cell_measurement_theta_min      2.297
_cell_volume                     3543.8(13)
_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  SHELXTL
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19275
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.8739
_exptl_absorpt_correction_T_min  0.8087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.035(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         13354
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0287P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                11398
_reflns_number_total             13354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100349d_si_002_01.cif
_cod_data_source_block           1
_cod_original_cell_volume        3543.9(12)
_cod_database_code               4315891
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Cd1 Cd 0.36464(2) 0.25243(2) 0.557060(17) 0.04193(8) Uani 1 1 d . . .
Cd2 Cd 0.13354(2) 0.25839(3) 0.418847(17) 0.04312(8) Uani 1 1 d . . .
Cd3 Cd 0.21293(2) 0.62756(3) 0.004416(19) 0.04615(9) Uani 1 1 d . . .
Cd4 Cd 0.31494(2) 0.86539(3) -0.014543(19) 0.04438(9) Uani 1 1 d . . .
C1 C 0.1920(3) 0.2735(4) 0.6048(3) 0.0424(11) Uani 1 1 d . . .
C2 C 0.2358(3) 0.2241(3) 0.6773(2) 0.0426(11) Uani 1 1 d . . .
C3 C 0.2027(3) 0.2358(4) 0.7382(3) 0.0482(12) Uani 1 1 d . . .
H3 H 0.2291 0.1982 0.7841 0.058 Uiso 1 1 calc R . .
C4 C 0.1322(3) 0.3008(4) 0.7330(3) 0.0502(12) Uani 1 1 d . . .
C5 C 0.0918(3) 0.3497(4) 0.6637(3) 0.0492(12) Uani 1 1 d . . .
H5 H 0.0442 0.3936 0.6592 0.059 Uiso 1 1 calc R . .
C6 C 0.1172(3) 0.3381(3) 0.5991(3) 0.0458(12) Uani 1 1 d . . .
C7 C 0.1022(4) 0.3135(4) 0.8025(3) 0.0647(15) Uani 1 1 d . . .
H7A H 0.1296 0.3731 0.8314 0.097 Uiso 1 1 calc R . .
H7B H 0.1208 0.2557 0.8364 0.097 Uiso 1 1 calc R . .
H7C H 0.0371 0.3197 0.7837 0.097 Uiso 1 1 calc R . .
C8 C 0.3128(3) 0.1545(4) 0.6937(3) 0.0488(12) Uani 1 1 d . . .
H8 H 0.3217 0.1104 0.7355 0.059 Uiso 1 1 calc R . .
C9 C 0.4503(4) 0.0739(4) 0.6902(3) 0.0618(15) Uani 1 1 d . . .
C10 C 0.4493(4) 0.0063(4) 0.6210(4) 0.0764(18) Uani 1 1 d . . .
C11 C 0.4996(4) 0.0661(5) 0.5778(3) 0.081(2) Uani 1 1 d . . .
H11 H 0.5324 0.0205 0.5552 0.098 Uiso 1 1 calc R . .
C12 C 0.5679(4) 0.1377(7) 0.6406(4) 0.113(3) Uani 1 1 d . . .
H12A H 0.6294 0.1114 0.6569 0.136 Uiso 1 1 calc R . .
H12B H 0.5667 0.2047 0.6188 0.136 Uiso 1 1 calc R . .
C13 C 0.5370(3) 0.1414(5) 0.7101(3) 0.0742(17) Uani 1 1 d . . .
H13A H 0.5230 0.2103 0.7196 0.089 Uiso 1 1 calc R . .
H13B H 0.5849 0.1166 0.7572 0.089 Uiso 1 1 calc R . .
C14 C 0.4499(4) 0.0167(5) 0.7624(3) 0.086(2) Uani 1 1 d . . .
H14A H 0.3944 -0.0212 0.7490 0.129 Uiso 1 1 calc R . .
H14B H 0.4541 0.0637 0.8037 0.129 Uiso 1 1 calc R . .
H14C H 0.5009 -0.0286 0.7800 0.129 Uiso 1 1 calc R . .
C15 C 0.3565(5) -0.0319(4) 0.5723(4) 0.088(2) Uani 1 1 d . . .
H15A H 0.3294 -0.0627 0.6061 0.132 Uiso 1 1 calc R . .
H15B H 0.3614 -0.0808 0.5351 0.132 Uiso 1 1 calc R . .
H15C H 0.3192 0.0233 0.5444 0.132 Uiso 1 1 calc R . .
C16 C 0.5119(6) -0.0869(6) 0.6550(5) 0.146(4) Uani 1 1 d . . .
H16A H 0.5668 -0.0653 0.6963 0.218 Uiso 1 1 calc R . .
H16B H 0.5268 -0.1184 0.6137 0.218 Uiso 1 1 calc R . .
H16C H 0.4806 -0.1344 0.6759 0.218 Uiso 1 1 calc R . .
C17 C 0.4357(3) 0.1202(4) 0.4450(3) 0.0554(13) Uani 1 1 d . . .
H17 H 0.4746 0.0711 0.4387 0.067 Uiso 1 1 calc R . .
C18 C 0.3813(3) 0.1729(4) 0.3748(3) 0.0451(11) Uani 1 1 d . . .
C19 C 0.3069(3) 0.2376(4) 0.3683(2) 0.0431(11) Uani 1 1 d . . .
C20 C 0.2602(3) 0.2844(3) 0.2942(3) 0.0439(12) Uani 1 1 d . . .
C21 C 0.2912(3) 0.2683(4) 0.2322(3) 0.0508(12) Uani 1 1 d . . .
H21 H 0.2636 0.3043 0.1856 0.061 Uiso 1 1 calc R . .
C22 C 0.3598(3) 0.2026(4) 0.2362(3) 0.0532(13) Uani 1 1 d . . .
C23 C 0.4038(3) 0.1568(4) 0.3079(3) 0.0544(13) Uani 1 1 d . . .
H23 H 0.4512 0.1127 0.3124 0.065 Uiso 1 1 calc R . .
C24 C 0.3842(4) 0.1798(5) 0.1640(3) 0.0770(18) Uani 1 1 d . . .
H24A H 0.3509 0.1216 0.1372 0.115 Uiso 1 1 calc R . .
H24B H 0.4483 0.1668 0.1805 0.115 Uiso 1 1 calc R . .
H24C H 0.3686 0.2367 0.1289 0.115 Uiso 1 1 calc R . .
C25 C 0.1830(3) 0.3505(4) 0.2779(3) 0.0530(13) Uani 1 1 d . . .
H25 H 0.1715 0.3936 0.2351 0.064 Uiso 1 1 calc R . .
C26 C 0.0508(4) 0.4240(4) 0.2856(3) 0.0630(15) Uani 1 1 d . . .
H26 H 0.0500 0.4572 0.2373 0.076 Uiso 1 1 calc R . .
C27 C 0.0519(5) 0.5030(5) 0.3457(3) 0.0800(19) Uani 1 1 d . . .
C28 C -0.0028(5) 0.4558(5) 0.3927(4) 0.087(2) Uani 1 1 d . . .
C29 C -0.0730(4) 0.3855(7) 0.3302(3) 0.105(3) Uani 1 1 d . . .
H29A H -0.0809 0.3233 0.3550 0.126 Uiso 1 1 calc R . .
H29B H -0.1316 0.4189 0.3080 0.126 Uiso 1 1 calc R . .
C30 C -0.0379(4) 0.3632(5) 0.2676(4) 0.0818(18) Uani 1 1 d . . .
H30A H -0.0822 0.3826 0.2166 0.098 Uiso 1 1 calc R . .
H30B H -0.0258 0.2916 0.2664 0.098 Uiso 1 1 calc R . .
C31 C 0.0009(6) 0.5953(5) 0.2968(4) 0.136(4) Uani 1 1 d . . .
H31A H -0.0183 0.6392 0.3297 0.204 Uiso 1 1 calc R . .
H31B H -0.0514 0.5725 0.2533 0.204 Uiso 1 1 calc R . .
H31C H 0.0409 0.6314 0.2771 0.204 Uiso 1 1 calc R . .
C32 C 0.1448(5) 0.5377(5) 0.3991(4) 0.099(2) Uani 1 1 d . . .
H32A H 0.1781 0.4816 0.4294 0.149 Uiso 1 1 calc R . .
H32B H 0.1386 0.5889 0.4341 0.149 Uiso 1 1 calc R . .
H32C H 0.1770 0.5649 0.3679 0.149 Uiso 1 1 calc R . .
C33 C -0.0544(6) 0.5295(7) 0.4255(4) 0.178(5) Uani 1 1 d . . .
H33A H -0.0994 0.4935 0.4391 0.266 Uiso 1 1 calc R . .
H33B H -0.0838 0.5796 0.3863 0.266 Uiso 1 1 calc R . .
H33C H -0.0125 0.5619 0.4716 0.266 Uiso 1 1 calc R . .
C34 C 0.0638(3) 0.3964(4) 0.5285(3) 0.0590(14) Uani 1 1 d . . .
H34 H 0.0285 0.4478 0.5373 0.071 Uiso 1 1 calc R . .
C35 C 0.2519(3) 0.8029(4) 0.1266(3) 0.0495(12) Uani 1 1 d . . .
C36 C 0.1802(3) 0.7728(4) 0.1502(3) 0.0499(12) Uani 1 1 d . . .
C37 C 0.1803(4) 0.8036(4) 0.2241(3) 0.0643(15) Uani 1 1 d . . .
H37 H 0.1315 0.7846 0.2382 0.077 Uiso 1 1 calc R . .
C38 C 0.2487(4) 0.8606(5) 0.2767(3) 0.0716(16) Uani 1 1 d . . .
C39 C 0.3207(4) 0.8860(4) 0.2546(3) 0.0628(15) Uani 1 1 d . . .
H39 H 0.3689 0.9216 0.2906 0.075 Uiso 1 1 calc R . .
C40 C 0.3259(3) 0.8617(4) 0.1816(3) 0.0491(11) Uani 1 1 d . . .
C41 C 0.2447(5) 0.8901(7) 0.3559(4) 0.128(3) Uani 1 1 d . . .
H41A H 0.1847 0.9140 0.3485 0.193 Uiso 1 1 calc R . .
H41B H 0.2883 0.9426 0.3791 0.193 Uiso 1 1 calc R . .
H41C H 0.2587 0.8324 0.3902 0.193 Uiso 1 1 calc R . .
C42 C 0.1017(3) 0.7141(4) 0.1023(3) 0.0549(13) Uani 1 1 d . . .
H42 H 0.0527 0.7167 0.1189 0.066 Uiso 1 1 calc R . .
C43 C 0.0015(3) 0.6016(4) 0.0047(3) 0.0521(12) Uani 1 1 d . . .
C44 C -0.0315(3) 0.6136(4) -0.0871(3) 0.0533(13) Uani 1 1 d . . .
C45 C 0.0268(3) 0.5397(4) -0.1133(3) 0.0550(13) Uani 1 1 d . . .
H45 H -0.0090 0.5130 -0.1657 0.066 Uiso 1 1 calc R . .
C46 C 0.0508(4) 0.4523(4) -0.0514(3) 0.0648(15) Uani 1 1 d . . .
H46A H 0.0166 0.3920 -0.0747 0.078 Uiso 1 1 calc R . .
H46B H 0.1152 0.4367 -0.0336 0.078 Uiso 1 1 calc R . .
C47 C 0.0261(4) 0.4877(4) 0.0168(3) 0.0616(15) Uani 1 1 d . . .
H47A H 0.0771 0.4778 0.0661 0.074 Uiso 1 1 calc R . .
H47B H -0.0254 0.4495 0.0190 0.074 Uiso 1 1 calc R . .
C48 C -0.0704(4) 0.6291(5) 0.0380(4) 0.0844(19) Uani 1 1 d . . .
H48A H -0.0488 0.6127 0.0931 0.127 Uiso 1 1 calc R . .
H48B H -0.1251 0.5919 0.0107 0.127 Uiso 1 1 calc R . .
H48C H -0.0829 0.7001 0.0312 0.127 Uiso 1 1 calc R . .
C49 C -0.1294(4) 0.5752(5) -0.1268(4) 0.0835(19) Uani 1 1 d . . .
H49A H -0.1704 0.6205 -0.1153 0.125 Uiso 1 1 calc R . .
H49B H -0.1345 0.5092 -0.1071 0.125 Uiso 1 1 calc R . .
H49C H -0.1446 0.5720 -0.1829 0.125 Uiso 1 1 calc R . .
C50 C -0.0268(4) 0.7213(4) -0.1124(4) 0.0743(18) Uani 1 1 d . . .
H50A H -0.0445 0.7240 -0.1687 0.112 Uiso 1 1 calc R . .
H50B H 0.0343 0.7460 -0.0879 0.112 Uiso 1 1 calc R . .
H50C H -0.0674 0.7624 -0.0966 0.112 Uiso 1 1 calc R . .
C51 C 0.1212(3) 0.5937(3) -0.1811(3) 0.0467(12) Uani 1 1 d . . .
H51 H 0.0729 0.5687 -0.2240 0.056 Uiso 1 1 calc R . .
C52 C 0.1953(3) 0.6361(4) -0.1994(2) 0.0417(10) Uani 1 1 d . . .
C53 C 0.2678(3) 0.6938(3) -0.1452(3) 0.0399(11) Uani 1 1 d . . .
C54 C 0.3338(3) 0.7334(3) -0.1741(2) 0.0412(11) Uani 1 1 d . . .
C55 C 0.3264(3) 0.7130(4) -0.2515(3) 0.0511(12) Uani 1 1 d . . .
H55 H 0.3711 0.7381 -0.2686 0.061 Uiso 1 1 calc R . .
C56 C 0.2559(4) 0.6574(4) -0.3040(3) 0.0574(14) Uani 1 1 d . . .
C57 C 0.1913(3) 0.6209(4) -0.2763(3) 0.0512(12) Uani 1 1 d . . .
H57 H 0.1426 0.5844 -0.3107 0.061 Uiso 1 1 calc R . .
C58 C 0.2502(4) 0.6358(6) -0.3882(3) 0.099(2) Uani 1 1 d . . .
H58A H 0.2624 0.5657 -0.3930 0.148 Uiso 1 1 calc R . .
H58B H 0.2943 0.6762 -0.3997 0.148 Uiso 1 1 calc R . .
H58C H 0.1903 0.6521 -0.4246 0.148 Uiso 1 1 calc R . .
C59 C 0.4138(3) 0.7907(3) -0.1259(3) 0.0401(11) Uani 1 1 d . . .
H59 H 0.4598 0.7974 -0.1460 0.048 Uiso 1 1 calc R . .
C60 C 0.5133(3) 0.8869(3) -0.0218(3) 0.0438(11) Uani 1 1 d . . .
H60 H 0.5555 0.8710 -0.0485 0.053 Uiso 1 1 calc R . .
C61 C 0.5582(3) 0.8628(4) 0.0665(2) 0.0442(10) Uani 1 1 d . . .
C62 C 0.5156(3) 0.9394(3) 0.1085(3) 0.0450(12) Uani 1 1 d . . .
C63 C 0.4949(4) 1.0335(3) 0.0545(3) 0.0497(12) Uani 1 1 d . . .
H63A H 0.4358 1.0610 0.0486 0.060 Uiso 1 1 calc R . .
H63B H 0.5406 1.0851 0.0775 0.060 Uiso 1 1 calc R . .
C64 C 0.4958(3) 1.0018(3) -0.0250(2) 0.0452(12) Uani 1 1 d . . .
H64A H 0.5434 1.0374 -0.0362 0.054 Uiso 1 1 calc R . .
H64B H 0.4378 1.0175 -0.0663 0.054 Uiso 1 1 calc R . .
C65 C 0.5504(3) 0.7533(4) 0.0878(3) 0.0589(13) Uani 1 1 d . . .
H65A H 0.5765 0.7455 0.1441 0.088 Uiso 1 1 calc R . .
H65B H 0.5823 0.7112 0.0636 0.088 Uiso 1 1 calc R . .
H65C H 0.4874 0.7342 0.0692 0.088 Uiso 1 1 calc R . .
C66 C 0.6617(3) 0.8867(4) 0.0872(3) 0.0634(15) Uani 1 1 d . . .
H66A H 0.6690 0.9572 0.0790 0.095 Uiso 1 1 calc R . .
H66B H 0.6842 0.8476 0.0538 0.095 Uiso 1 1 calc R . .
H66C H 0.6952 0.8698 0.1414 0.095 Uiso 1 1 calc R . .
C67 C 0.5803(4) 0.9643(4) 0.1938(3) 0.0634(15) Uani 1 1 d . . .
H67A H 0.5502 1.0094 0.2177 0.095 Uiso 1 1 calc R . .
H67B H 0.6345 0.9957 0.1925 0.095 Uiso 1 1 calc R . .
H67C H 0.5961 0.9031 0.2241 0.095 Uiso 1 1 calc R . .
C68 C 0.4072(3) 0.8922(3) 0.1698(3) 0.0501(13) Uani 1 1 d . . .
H68 H 0.4550 0.9097 0.2159 0.060 Uiso 1 1 calc R . .
Cl1 Cl 0.43613(11) 0.41264(12) 0.60290(10) 0.0821(5) Uani 1 1 d . . .
Cl2 Cl 0.06449(11) 0.09437(11) 0.38014(9) 0.0780(4) Uani 1 1 d . . .
Cl3 Cl 0.29717(10) 0.49679(14) 0.09352(9) 0.0802(5) Uani 1 1 d . . .
Cl4 Cl 0.23349(11) 1.00359(14) -0.09657(11) 0.0937(5) Uani 1 1 d . . .
N1 N 0.3693(3) 0.1459(3) 0.6589(2) 0.0484(10) Uani 1 1 d . . .
N2 N 0.4373(3) 0.1324(3) 0.5159(2) 0.0574(11) Uani 1 1 d . . .
N3 N 0.1286(3) 0.3572(3) 0.3146(2) 0.0498(10) Uani 1 1 d . . .
N4 N 0.0583(3) 0.3872(3) 0.4560(2) 0.0623(12) Uani 1 1 d . . .
N5 N 0.0884(3) 0.6595(3) 0.0411(2) 0.0460(10) Uani 1 1 d . . .
N6 N 0.1124(3) 0.5857(3) -0.1147(2) 0.0478(10) Uani 1 1 d . . .
N7 N 0.4278(2) 0.8326(3) -0.0596(2) 0.0403(9) Uani 1 1 d . . .
N8 N 0.4261(2) 0.8996(3) 0.1061(2) 0.0431(9) Uani 1 1 d . . .
O1 O 0.21915(17) 0.2618(3) 0.54563(15) 0.0470(7) Uani 1 1 d . . .
O2 O 0.28069(18) 0.2521(3) 0.42774(16) 0.0509(8) Uani 1 1 d . . .
O3 O 0.2520(2) 0.7801(3) 0.05758(18) 0.0640(10) Uani 1 1 d . . .
O4 O 0.2747(2) 0.7096(3) -0.07247(18) 0.0548(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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Cd1 O2 73.11(10) . . ?
O1 Cd1 N2 129.95(14) . . ?
O2 Cd1 N2 79.96(13) . . ?
O1 Cd1 N1 80.73(13) . . ?
O2 Cd1 N1 132.49(14) . . ?
N2 Cd1 N1 87.93(15) . . ?
O1 Cd1 Cl1 108.60(10) . . ?
O2 Cd1 Cl1 112.86(11) . . ?
N2 Cd1 Cl1 120.64(12) . . ?
N1 Cd1 Cl1 112.82(11) . . ?
O1 Cd2 O2 72.98(10) . . ?
O1 Cd2 N3 132.77(13) . . ?
O2 Cd2 N3 78.65(13) . . ?
O1 Cd2 N4 82.09(13) . . ?
O2 Cd2 N4 128.79(15) . . ?
N3 Cd2 N4 87.42(15) . . ?
O1 Cd2 Cl2 111.19(10) . . ?
O2 Cd2 Cl2 109.15(11) . . ?
N3 Cd2 Cl2 113.47(11) . . ?
N4 Cd2 Cl2 121.53(13) . . ?
O3 Cd3 N6 129.11(13) . . ?
O3 Cd3 O4 73.69(11) . . ?
N6 Cd3 O4 80.33(13) . . ?
O3 Cd3 N5 80.75(13) . . ?
N6 Cd3 N5 87.10(14) . . ?
O4 Cd3 N5 133.67(13) . . ?
O3 Cd3 Cl3 111.25(10) . . ?
N6 Cd3 Cl3 119.63(11) . . ?
O4 Cd3 Cl3 120.41(10) . . ?
N5 Cd3 Cl3 104.61(10) . . ?
O3 Cd4 N7 134.35(14) . . ?
O3 Cd4 N8 83.43(12) . . ?
N7 Cd4 N8 87.58(13) . . ?
O3 Cd4 O4 72.94(12) . . ?
N7 Cd4 O4 77.46(12) . . ?
N8 Cd4 O4 126.96(12) . . ?
O3 Cd4 Cl4 119.94(11) . . ?
N7 Cd4 Cl4 103.46(10) . . ?
N8 Cd4 Cl4 119.25(10) . . ?
O4 Cd4 Cl4 113.70(10) . . ?
O1 C1 C2 121.4(4) . . ?
O1 C1 C6 121.4(4) . . ?
C2 C1 C6 117.1(4) . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 C8 115.5(4) . . ?
C1 C2 C8 124.7(4) . . ?
C4 C3 C2 122.7(4) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C5 C4 C3 117.1(4) . . ?
C5 C4 C7 122.7(5) . . ?
C3 C4 C7 120.1(5) . . ?
C4 C5 C6 123.7(5) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C5 C6 C1 119.5(4) . . ?
C5 C6 C34 115.6(4) . . ?
C1 C6 C34 124.9(4) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C2 129.3(4) . . ?
N1 C8 H8 115.3 . . ?
C2 C8 H8 115.3 . . ?
C14 C9 N1 111.5(5) . . ?
C14 C9 C10 114.6(5) . . ?
N1 C9 C10 107.5(4) . . ?
C14 C9 C13 111.4(4) . . ?
N1 C9 C13 105.7(4) . . ?
C10 C9 C13 105.6(5) . . ?
C15 C10 C11 116.8(5) . . ?
C15 C10 C9 113.4(5) . . ?
C11 C10 C9 105.5(5) . . ?
C15 C10 C16 107.9(6) . . ?
C11 C10 C16 104.0(6) . . ?
C9 C10 C16 108.6(5) . . ?
N2 C11 C10 112.0(5) . . ?
N2 C11 C12 106.4(6) . . ?
C10 C11 C12 106.6(5) . . ?
N2 C11 H11 110.6 . . ?
C10 C11 H11 110.6 . . ?
C12 C11 H11 110.6 . . ?
C13 C12 C11 106.4(6) . . ?
C13 C12 H12A 110.4 . . ?
C11 C12 H12A 110.4 . . ?
C13 C12 H12B 110.4 . . ?
C11 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C12 C13 C9 108.0(5) . . ?
C12 C13 H13A 110.1 . . ?
C9 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
C9 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 128.1(5) . . ?
N2 C17 H17 116.0 . . ?
C18 C17 H17 116.0 . . ?
C23 C18 C19 118.8(4) . . ?
C23 C18 C17 116.2(4) . . ?
C19 C18 C17 125.0(4) . . ?
O2 C19 C20 120.8(4) . . ?
O2 C19 C18 121.4(4) . . ?
C20 C19 C18 117.8(4) . . ?
C21 C20 C19 119.1(4) . . ?
C21 C20 C25 116.4(4) . . ?
C19 C20 C25 124.5(4) . . ?
C22 C21 C20 123.7(5) . . ?
C22 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?
C21 C22 C23 116.5(5) . . ?
C21 C22 C24 121.4(5) . . ?
C23 C22 C24 122.1(5) . . ?
C22 C23 C18 123.8(5) . . ?
C22 C23 H23 118.1 . . ?
C18 C23 H23 118.1 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C20 128.2(5) . . ?
N3 C25 H25 115.9 . . ?
C20 C25 H25 115.9 . . ?
N3 C26 C27 112.1(4) . . ?
N3 C26 C30 109.9(5) . . ?
C27 C26 C30 106.6(5) . . ?
N3 C26 H26 109.4 . . ?
C27 C26 H26 109.4 . . ?
C30 C26 H26 109.4 . . ?
C32 C27 C26 115.5(6) . . ?
C32 C27 C28 112.0(5) . . ?
C26 C27 C28 105.0(6) . . ?
C32 C27 C31 107.9(6) . . ?
C26 C27 C31 105.3(5) . . ?
C28 C27 C31 111.0(6) . . ?
N4 C28 C33 111.7(5) . . ?
N4 C28 C27 109.6(5) . . ?
C33 C28 C27 116.2(6) . . ?
N4 C28 C29 106.3(5) . . ?
C33 C28 C29 109.2(6) . . ?
C27 C28 C29 103.1(5) . . ?
C30 C29 C28 108.4(6) . . ?
C30 C29 H29A 110.0 . . ?
C28 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
C28 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
C29 C30 C26 107.4(5) . . ?
C29 C30 H30A 110.2 . . ?
C26 C30 H30A 110.2 . . ?
C29 C30 H30B 110.2 . . ?
C26 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C6 130.0(5) . . ?
N4 C34 H34 115.0 . . ?
C6 C34 H34 115.0 . . ?
O3 C35 C36 121.2(4) . . ?
O3 C35 C40 120.5(4) . . ?
C36 C35 C40 118.4(4) . . ?
C35 C36 C37 119.4(5) . . ?
C35 C36 C42 124.9(4) . . ?
C37 C36 C42 115.6(5) . . ?
C38 C37 C36 123.4(5) . . ?
C38 C37 H37 118.3 . . ?
C36 C37 H37 118.3 . . ?
C39 C38 C37 116.8(5) . . ?
C39 C38 C41 122.6(5) . . ?
C37 C38 C41 120.5(5) . . ?
C38 C39 C40 124.2(5) . . ?
C38 C39 H39 117.9 . . ?
C40 C39 H39 117.9 . . ?
C39 C40 C68 116.3(4) . . ?
C39 C40 C35 117.7(5) . . ?
C68 C40 C35 125.8(4) . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C42 C36 131.2(5) . . ?
N5 C42 H42 114.4 . . ?
C36 C42 H42 114.4 . . ?
N5 C43 C48 113.5(4) . . ?
N5 C43 C47 107.0(4) . . ?
C48 C43 C47 111.2(5) . . ?
N5 C43 C44 108.3(4) . . ?
C48 C43 C44 113.4(4) . . ?
C47 C43 C44 102.7(4) . . ?
C50 C44 C49 108.8(4) . . ?
C50 C44 C45 114.0(5) . . ?
C49 C44 C45 104.9(4) . . ?
C50 C44 C43 112.8(4) . . ?
C49 C44 C43 110.7(4) . . ?
C45 C44 C43 105.3(4) . . ?
N6 C45 C44 113.2(4) . . ?
N6 C45 C46 109.5(4) . . ?
C44 C45 C46 105.3(4) . . ?
N6 C45 H45 109.6 . . ?
C44 C45 H45 109.6 . . ?
C46 C45 H45 109.6 . . ?
C47 C46 C45 107.3(4) . . ?
C47 C46 H46A 110.3 . . ?
C45 C46 H46A 110.3 . . ?
C47 C46 H46B 110.3 . . ?
C45 C46 H46B 110.3 . . ?
H46A C46 H46B 108.5 . . ?
C46 C47 C43 108.1(4) . . ?
C46 C47 H47A 110.1 . . ?
C43 C47 H47A 110.1 . . ?
C46 C47 H47B 110.1 . . ?
C43 C47 H47B 110.1 . . ?
H47A C47 H47B 108.4 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N6 C51 C52 129.2(4) . . ?
N6 C51 H51 115.4 . . ?
C52 C51 H51 115.4 . . ?
C57 C52 C53 120.1(4) . . ?
C57 C52 C51 115.7(4) . . ?
C53 C52 C51 124.2(4) . . ?
O4 C53 C54 120.8(4) . . ?
O4 C53 C52 122.4(4) . . ?
C54 C53 C52 116.8(4) . . ?
C55 C54 C53 119.8(4) . . ?
C55 C54 C59 116.2(4) . . ?
C53 C54 C59 123.9(4) . . ?
C56 C55 C54 123.3(5) . . ?
C56 C55 H55 118.4 . . ?
C54 C55 H55 118.4 . . ?
C57 C56 C55 116.7(4) . . ?
C57 C56 C58 121.3(5) . . ?
C55 C56 C58 122.0(5) . . ?
C56 C57 C52 123.2(4) . . ?
C56 C57 H57 118.4 . . ?
C52 C57 H57 118.4 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N7 C59 C54 127.6(4) . . ?
N7 C59 H59 116.2 . . ?
C54 C59 H59 116.2 . . ?
N7 C60 C61 112.6(4) . . ?
N7 C60 C64 110.2(4) . . ?
C61 C60 C64 104.7(4) . . ?
N7 C60 H60 109.7 . . ?
C61 C60 H60 109.7 . . ?
C64 C60 H60 109.7 . . ?
C65 C61 C60 114.7(4) . . ?
C65 C61 C62 113.9(4) . . ?
C60 C61 C62 105.1(4) . . ?
C65 C61 C66 107.9(4) . . ?
C60 C61 C66 104.5(4) . . ?
C62 C61 C66 110.4(4) . . ?
N8 C62 C63 106.8(4) . . ?
N8 C62 C67 111.9(4) . . ?
C63 C62 C67 112.0(4) . . ?
N8 C62 C61 109.2(3) . . ?
C63 C62 C61 103.9(4) . . ?
C67 C62 C61 112.6(4) . . ?
C64 C63 C62 108.2(4) . . ?
C64 C63 H63A 110.1 . . ?
C62 C63 H63A 110.1 . . ?
C64 C63 H63B 110.1 . . ?
C62 C63 H63B 110.1 . . ?
H63A C63 H63B 108.4 . . ?
C63 C64 C60 107.5(3) . . ?
C63 C64 H64A 110.2 . . ?
C60 C64 H64A 110.2 . . ?
C63 C64 H64B 110.2 . . ?
C60 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C61 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N8 C68 C40 131.5(4) . . ?
N8 C68 H68 114.2 . . ?
C40 C68 H68 114.2 . . ?
C8 N1 C9 120.8(4) . . ?
C8 N1 Cd1 121.4(3) . . ?
C9 N1 Cd1 117.3(3) . . ?
C17 N2 C11 116.8(4) . . ?
C17 N2 Cd1 126.6(3) . . ?
C11 N2 Cd1 116.4(3) . . ?
C25 N3 C26 119.8(4) . . ?
C25 N3 Cd2 125.0(3) . . ?
C26 N3 Cd2 114.8(3) . . ?
C34 N4 C28 120.5(4) . . ?
C34 N4 Cd2 121.1(3) . . ?
C28 N4 Cd2 118.3(3) . . ?
C42 N5 C43 120.5(4) . . ?
C42 N5 Cd3 117.6(3) . . ?
C43 N5 Cd3 120.8(3) . . ?
C51 N6 C45 117.8(4) . . ?
C51 N6 Cd3 128.0(3) . . ?
C45 N6 Cd3 114.2(3) . . ?
C59 N7 C60 118.2(4) . . ?
C59 N7 Cd4 122.8(3) . . ?
C60 N7 Cd4 116.7(3) . . ?
C68 N8 C62 121.5(4) . . ?
C68 N8 Cd4 119.5(3) . . ?
C62 N8 Cd4 118.7(3) . . ?
C1 O1 Cd2 127.2(2) . . ?
C1 O1 Cd1 124.5(2) . . ?
Cd2 O1 Cd1 108.15(11) . . ?
C19 O2 Cd1 128.8(2) . . ?
C19 O2 Cd2 124.9(2) . . ?
Cd1 O2 Cd2 105.74(12) . . ?
C35 O3 Cd4 128.0(3) . . ?
C35 O3 Cd3 122.4(3) . . ?
Cd4 O3 Cd3 108.46(14) . . ?
C53 O4 Cd3 131.1(3) . . ?
C53 O4 Cd4 121.1(3) . . ?
Cd3 O4 Cd4 104.90(13) . . ?
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
Cd1 O1 2.231(3) . ?
Cd1 O2 2.240(3) . ?
Cd1 N2 2.243(4) . ?
Cd1 N1 2.310(4) . ?
Cd1 Cl1 2.4058(16) . ?
Cd2 O1 2.208(3) . ?
Cd2 O2 2.269(3) . ?
Cd2 N3 2.283(4) . ?
Cd2 N4 2.318(4) . ?
Cd2 Cl2 2.4180(15) . ?
Cd3 O3 2.228(3) . ?
Cd3 N6 2.239(4) . ?
Cd3 O4 2.256(3) . ?
Cd3 N5 2.333(4) . ?
Cd3 Cl3 2.4135(16) . ?
Cd4 O3 2.223(3) . ?
Cd4 N7 2.259(4) . ?
Cd4 N8 2.300(3) . ?
Cd4 O4 2.300(3) . ?
Cd4 Cl4 2.4151(17) . ?
C1 O1 1.307(5) . ?
C1 C2 1.407(6) . ?
C1 C6 1.431(6) . ?
C2 C3 1.396(6) . ?
C2 C8 1.466(6) . ?
C3 C4 1.382(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.353(7) . ?
C4 C7 1.515(7) . ?
C5 C6 1.384(6) . ?
C5 H5 0.9300 . ?
C6 C34 1.472(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.274(6) . ?
C8 H8 0.9300 . ?
C9 C14 1.519(7) . ?
C9 N1 1.528(6) . ?
C9 C10 1.541(8) . ?
C9 C13 1.562(8) . ?
C10 C15 1.496(8) . ?
C10 C11 1.526(9) . ?
C10 C16 1.562(8) . ?
C11 N2 1.483(6) . ?
C11 C12 1.571(10) . ?
C11 H11 0.9800 . ?
C12 C13 1.513(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N2 1.293(6) . ?
C17 C18 1.433(7) . ?
C17 H17 0.9300 . ?
C18 C23 1.404(6) . ?
C18 C19 1.424(6) . ?
C19 O2 1.306(5) . ?
C19 C20 1.422(6) . ?
C20 C21 1.402(6) . ?
C20 C25 1.440(7) . ?
C21 C22 1.370(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(7) . ?
C22 C24 1.530(7) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N3 1.269(6) . ?
C25 H25 0.9300 . ?
C26 N3 1.449(6) . ?
C26 C27 1.510(8) . ?
C26 C30 1.542(8) . ?
C26 H26 0.9800 . ?
C27 C32 1.504(8) . ?
C27 C28 1.552(9) . ?
C27 C31 1.554(8) . ?
C28 N4 1.507(7) . ?
C28 C33 1.526(8) . ?
C28 C29 1.571(10) . ?
C29 C30 1.467(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N4 1.298(6) . ?
C34 H34 0.9300 . ?
C35 O3 1.294(5) . ?
C35 C36 1.406(7) . ?
C35 C40 1.455(7) . ?
C36 C37 1.406(7) . ?
C36 C42 1.452(7) . ?
C37 C38 1.378(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.377(7) . ?
C38 C41 1.518(7) . ?
C39 C40 1.400(6) . ?
C39 H39 0.9300 . ?
C40 C68 1.433(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 N5 1.281(6) . ?
C42 H42 0.9300 . ?
C43 N5 1.498(6) . ?
C43 C48 1.513(7) . ?
C43 C47 1.554(7) . ?
C43 C44 1.566(7) . ?
C44 C50 1.509(7) . ?
C44 C49 1.533(7) . ?
C44 C45 1.534(7) . ?
C45 N6 1.490(6) . ?
C45 C46 1.563(7) . ?
C45 H45 0.9800 . ?
C46 C47 1.507(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 N6 1.270(5) . ?
C51 C52 1.442(6) . ?
C51 H51 0.9300 . ?
C52 C57 1.394(6) . ?
C52 C53 1.428(6) . ?
C53 O4 1.306(5) . ?
C53 C54 1.427(6) . ?
C54 C55 1.397(6) . ?
C54 C59 1.459(6) . ?
C55 C56 1.385(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.379(7) . ?
C56 C58 1.529(7) . ?
C57 H57 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 N7 1.272(5) . ?
C59 H59 0.9300 . ?
C60 N7 1.461(5) . ?
C60 C61 1.535(6) . ?
C60 C64 1.545(6) . ?
C60 H60 0.9800 . ?
C61 C65 1.519(7) . ?
C61 C62 1.563(7) . ?
C61 C66 1.568(6) . ?
C62 N8 1.492(6) . ?
C62 C63 1.547(6) . ?
C62 C67 1.551(6) . ?
C63 C64 1.513(6) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 N8 1.304(6) . ?
C68 H68 0.9300 . ?
