#------------------------------------------------------------------------------
#$Date: 2023-12-01 18:11:06 +0200 (Fri, 01 Dec 2023) $
#$Revision: 287938 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/16/7221660.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_7221660
loop_
_publ_author_name
'Zhang, Zhong'
'Feng, Yan-Fang'
'Wei, Qiu-Yu'
'Hu, Kun'
'Chen, Zi-Lu'
'Liang, Fu-Pei'
_publ_section_title
;
 Metal-controlled structural variations of coordination architectures
 constructed from flexible 1H-benzimidazole-1-propionic acid
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6724
_journal_paper_doi               10.1039/C5CE01250C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C240 H216 Cd12 N48 O48, 8(H2 O)'
_chemical_formula_sum            'C240 H232 Cd12 N48 O56'
_chemical_formula_weight         6033.54
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-13 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   27.288(4)
_cell_length_b                   27.288(4)
_cell_length_c                   32.044(6)
_cell_measurement_reflns_used    10966
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.99
_cell_volume                     20664(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            61251
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0421
_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)+(0.0500P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                6695
_reflns_number_total             9033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01250c2.cif
_cod_data_source_block           111
_cod_depositor_comments
'Adding full bibliography for 7221656--7221661.cif.'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7221660
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.54950(14) 0.94309(14) 0.80163(12) 0.0465(8) Uani 1 1 d .
C2 C 0.59503(14) 0.96150(14) 0.77311(12) 0.0473(8) Uani 1 1 d .
H2 H 0.5924 0.9432 0.7480 0.057 Uiso 1 1 calc R
C3 C 0.64383(15) 1.00931(15) 0.78616(13) 0.0535(9) Uani 1 1 d .
H3 H 0.6750 1.0248 0.7685 0.064 Uiso 1 1 calc R
C4 C 0.64853(14) 1.03531(15) 0.82450(13) 0.0504(9) Uani 1 1 d .
H4 H 0.6828 1.0665 0.8323 0.060 Uiso 1 1 calc R
C5 C 0.60294(14) 1.01534(14) 0.85097(12) 0.0507(9) Uani 1 1 d .
H5 H 0.6062 1.0328 0.8766 0.061 Uiso 1 1 calc R
C6 C 0.55232(14) 0.96921(14) 0.83925(12) 0.0486(8) Uani 1 1 d .
C7 C 0.46820(14) 0.89881(15) 0.83362(11) 0.0496(9) Uani 1 1 d .
H7 H 0.4309 0.8720 0.8397 0.059 Uiso 1 1 calc R
C8 C 0.46854(15) 0.85476(15) 0.76555(11) 0.0503(9) Uani 1 1 d .
H8A H 0.4336 0.8236 0.7763 0.060 Uiso 1 1 calc R
H8B H 0.4935 0.8402 0.7587 0.060 Uiso 1 1 calc R
C9 C 0.45590(14) 0.87694(15) 0.72631(12) 0.0514(9) Uani 1 1 d .
H9A H 0.4909 0.9089 0.7164 0.062 Uiso 1 1 calc R
H9B H 0.4430 0.8477 0.7051 0.062 Uiso 1 1 calc R
C10 C 0.41337(14) 0.89489(16) 0.73055(13) 0.0502(9) Uani 1 1 d .
C11 C 0.50130(14) 0.82828(14) 0.98109(12) 0.0491(9) Uani 1 1 d .
C12 C 0.49196(14) 0.77394(14) 0.98263(12) 0.0507(9) Uani 1 1 d .
H12 H 0.5126 0.7640 1.0003 0.061 Uiso 1 1 calc R
C13 C 0.45029(14) 0.73485(15) 0.95664(13) 0.0557(10) Uani 1 1 d .
H13 H 0.4429 0.6977 0.9570 0.067 Uiso 1 1 calc R
C14 C 0.41898(15) 0.74891(15) 0.92999(12) 0.0539(9) Uani 1 1 d .
H14 H 0.3919 0.7216 0.9125 0.065 Uiso 1 1 calc R
C15 C 0.42819(14) 0.80360(14) 0.92949(11) 0.0468(8) Uani 1 1 d .
H15 H 0.4064 0.8130 0.9125 0.056 Uiso 1 1 calc R
C16 C 0.47037(13) 0.84431(14) 0.95462(12) 0.0481(9) Uani 1 1 d .
C17 C 0.53047(14) 0.91774(15) 0.98758(11) 0.0472(8) Uani 1 1 d .
H17 H 0.5520 0.9551 0.9963 0.057 Uiso 1 1 calc R
C18 C 0.57877(14) 0.88190(15) 1.03455(12) 0.0505(9) Uani 1 1 d .
H18A H 0.5596 0.8523 1.0552 0.061 Uiso 1 1 calc R
H18B H 0.5926 0.9180 1.0485 0.061 Uiso 1 1 calc R
C19 C 0.62828(15) 0.87847(16) 1.01691(13) 0.0586(10) Uani 1 1 d .
H19A H 0.6140 0.8446 0.9999 0.070 Uiso 1 1 calc R
H19B H 0.6496 0.8749 1.0398 0.070 Uiso 1 1 calc R
C20 C 0.66931(14) 0.93108(17) 0.98970(12) 0.0502(9) Uani 1 1 d .
C21 C 0.70786(9) 1.16252(9) 0.92524(7) 0.0516(9) Uani 1 1 d G
C22 C 0.72240(9) 1.21418(9) 0.90686(8) 0.0562(10) Uani 1 1 d G
H22 H 0.7041 1.2337 0.9149 0.067 Uiso 1 1 calc R
C23 C 0.76429(10) 1.23669(8) 0.87644(8) 0.0594(10) Uani 1 1 d G
H23 H 0.7740 1.2713 0.8641 0.071 Uiso 1 1 calc R
C24 C 0.79165(9) 1.20755(10) 0.86440(7) 0.0578(10) Uani 1 1 d G
H24 H 0.8197 1.2226 0.8440 0.069 Uiso 1 1 calc R
C25 C 0.77711(9) 1.15590(9) 0.88278(8) 0.0528(9) Uani 1 1 d G
H25 H 0.7954 1.1364 0.8747 0.063 Uiso 1 1 calc R
C26 C 0.73522(9) 1.13338(7) 0.91320(7) 0.0473(8) Uani 1 1 d G
C27 C 0.67417(14) 1.08376(14) 0.96017(12) 0.0473(9) Uani 1 1 d .
H27 H 0.6524 1.0552 0.9791 0.057 Uiso 1 1 calc R
C28 C 0.62789(14) 1.14363(14) 0.97262(11) 0.0484(9) Uani 1 1 d .
H28A H 0.6469 1.1832 0.9807 0.058 Uiso 1 1 calc R
H28B H 0.6120 1.1211 0.9976 0.058 Uiso 1 1 calc R
C29 C 0.58006(13) 1.13202(13) 0.94247(12) 0.0486(9) Uani 1 1 d .
H29A H 0.5581 1.1479 0.9540 0.058 Uiso 1 1 calc R
H29B H 0.5963 1.1513 0.9163 0.058 Uiso 1 1 calc R
C30 C 0.54078(14) 1.06994(15) 0.93366(12) 0.0487(9) Uani 1 1 d .
C31 C 0.65958(14) 0.89768(14) 0.82684(11) 0.0441(8) Uani 1 1 d .
C32 C 0.61409(15) 0.85162(13) 0.80786(12) 0.0484(9) Uani 1 1 d .
H32 H 0.6175 0.8385 0.7818 0.058 Uiso 1 1 calc R
C33 C 0.56360(14) 0.82633(14) 0.82954(12) 0.0498(9) Uani 1 1 d .
H33 H 0.5322 0.7950 0.8182 0.060 Uiso 1 1 calc R
C34 C 0.55924(14) 0.84718(14) 0.86803(12) 0.0493(9) Uani 1 1 d .
H34 H 0.5247 0.8291 0.8819 0.059 Uiso 1 1 calc R
C35 C 0.60272(14) 0.89220(14) 0.88596(12) 0.0488(9) Uani 1 1 d .
H35 H 0.5983 0.9059 0.9114 0.059 Uiso 1 1 calc R
C36 C 0.65521(13) 0.91818(13) 0.86554(11) 0.0428(8) Uani 1 1 d .
C37 C 0.74216(15) 0.96998(14) 0.84401(11) 0.0472(8) Uani 1 1 d .
H37 H 0.7803 0.9974 0.8429 0.057 Uiso 1 1 calc R
C38 C 0.74154(16) 0.92420(14) 0.77695(12) 0.0514(9) Uani 1 1 d .
H38A H 0.7224 0.8845 0.7694 0.062 Uiso 1 1 calc R
H38B H 0.7807 0.9359 0.7830 0.062 Uiso 1 1 calc R
C39 C 0.29216(13) 0.88622(15) 0.92687(12) 0.0507(9) Uani 1 1 d .
H39A H 0.2791 0.8637 0.9521 0.061 Uiso 1 1 calc R
H39B H 0.2848 0.9173 0.9298 0.061 Uiso 1 1 calc R
C40 C 0.35660(14) 0.91064(15) 0.92293(12) 0.0478(8) Uani 1 1 d .
Cd1 Cd 0.470898(10) 0.958654(10) 0.919514(9) 0.04774(10) Uani 1 1 d .
Cd2 Cd 0.734372(10) 1.013569(11) 0.935562(9) 0.04935(10) Uani 1 1 d .
N1 N 0.49517(11) 0.89819(11) 0.79832(9) 0.0468(7) Uani 1 1 d .
N2 N 0.50001(11) 0.94096(11) 0.85831(9) 0.0466(7) Uani 1 1 d .
N3 N 0.53822(12) 0.87587(12) 1.00177(10) 0.0507(7) Uani 1 1 d .
N4 N 0.48959(11) 0.90077(11) 0.96014(9) 0.0461(7) Uani 1 1 d .
N5 N 0.66948(11) 1.13068(12) 0.95462(10) 0.0514(8) Uani 1 1 d .
N6 N 0.71220(11) 1.08297(11) 0.93635(9) 0.0497(7) Uani 1 1 d .
N7 N 0.71514(12) 0.93126(12) 0.81431(9) 0.0471(7) Uani 1 1 d .
N8 N 0.70721(12) 0.96423(11) 0.87581(9) 0.0495(7) Uani 1 1 d .
O1 O 0.83128(10) 1.05336(11) 0.90394(8) 0.0545(6) Uani 1 1 d .
O2 O 0.40419(10) 0.91761(11) 0.69959(8) 0.0549(6) Uani 1 1 d .
O3 O 0.70977(10) 0.92950(10) 0.97294(8) 0.0574(7) Uani 1 1 d .
O4 O 0.65864(10) 0.96834(10) 0.98426(8) 0.0539(6) Uani 1 1 d .
O5 O 0.50193(10) 1.05751(10) 0.90853(8) 0.0540(6) Uani 1 1 d .
O6 O 0.54677(9) 1.03363(10) 0.95307(8) 0.0509(6) Uani 1 1 d .
O7 O 0.37496(10) 0.88947(10) 0.89662(8) 0.0538(6) Uani 1 1 d .
O8 O 0.38836(9) 0.95015(9) 0.94663(8) 0.0477(6) Uani 1 1 d .
O9 O 0.3333 0.6667 0.84061(16) 0.0689(13) Uani 1 3 d S
H9C H 0.3154 0.6521 0.8181 0.103 Uiso 0.3333 1 d PR
H9D H 0.3476 0.6472 0.8497 0.103 Uiso 0.3333 1 d PR
O10 O 0.4855(4) 0.7152(4) 0.7524(3) 0.062(3) Uani 0.25 1 d P
H10C H 0.4830 0.6853 0.7420 0.093 Uiso 0.25 1 d PR
H10D H 0.4855 0.7363 0.7329 0.093 Uiso 0.25 1 d PR
O11 O 0.3672(5) 0.7572(5) 0.6398(5) 0.097(5) Uani 0.25 1 d P
H11C H 0.3862 0.7686 0.6173 0.145 Uiso 0.25 1 d PR
H11D H 0.3610 0.7828 0.6491 0.145 Uiso 0.25 1 d PR
O12 O 0.7515(4) 0.3539(4) 0.8697(4) 0.066(3) Uani 0.25 1 d P
H12C H 0.7353 0.3711 0.8600 0.080 Uiso 0.25 1 d PR
H12D H 0.7863 0.3775 0.8738 0.100 Uiso 0.25 1 d PR
O13 O 0.6312(5) 0.2700(4) 0.9514(5) 0.088(4) Uani 0.25 1 d P
H13C H 0.6282 0.2929 0.9677 0.133 Uiso 0.25 1 d PR
H13D H 0.6001 0.2499 0.9387 0.133 Uiso 0.25 1 d PR
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'
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
N1 C1 C6 106.5(3) . .
N1 C1 C2 129.0(3) . .
C6 C1 C2 124.5(3) . .
C3 C2 C1 113.6(3) . .
C3 C2 H2 123.2 . .
C1 C2 H2 123.2 . .
C2 C3 C4 123.2(3) . .
C2 C3 H3 118.4 . .
C4 C3 H3 118.4 . .
C5 C4 C3 120.6(3) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 119.4(4) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C5 C6 N2 132.4(4) . .
C5 C6 C1 118.7(3) . .
N2 C6 C1 108.8(3) . .
N2 C7 N1 113.0(3) . .
N2 C7 H7 123.5 . .
N1 C7 H7 123.5 . .
N1 C8 C9 113.0(3) . .
N1 C8 H8A 109.0 . .
C9 C8 H8A 109.0 . .
N1 C8 H8B 109.0 . .
C9 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C10 C9 C8 115.6(3) . .
C10 C9 H9A 108.4 . .
C8 C9 H9A 108.4 . .
C10 C9 H9B 108.4 . .
C8 C9 H9B 108.4 . .
H9A C9 H9B 107.4 . .
O1 C10 O2 118.7(3) 17_456 .
O1 C10 C9 123.0(4) 17_456 .
O2 C10 C9 118.3(3) . .
N3 C11 C12 131.7(4) . .
N3 C11 C16 105.7(3) . .
C12 C11 C16 122.6(3) . .
C11 C12 C13 116.6(4) . .
C11 C12 H12 121.7 . .
C13 C12 H12 121.7 . .
C12 C13 C14 122.6(4) . .
C12 C13 H13 118.7 . .
C14 C13 H13 118.7 . .
C15 C14 C13 120.0(3) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 119.1(4) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
N4 C16 C15 132.3(4) . .
N4 C16 C11 108.6(3) . .
C15 C16 C11 119.0(3) . .
N4 C17 N3 113.3(3) . .
N4 C17 H17 123.3 . .
N3 C17 H17 123.3 . .
N3 C18 C19 111.8(3) . .
N3 C18 H18A 109.3 . .
C19 C18 H18A 109.3 . .
N3 C18 H18B 109.3 . .
C19 C18 H18B 109.3 . .
H18A C18 H18B 107.9 . .
C18 C19 C20 113.7(3) . .
C18 C19 H19A 108.8 . .
C20 C19 H19A 108.8 . .
C18 C19 H19B 108.8 . .
C20 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
O4 C20 O3 124.0(3) . .
O4 C20 C19 119.3(3) . .
O3 C20 C19 116.5(3) . .
O4 C20 Cd2 62.37(19) . .
O3 C20 Cd2 61.70(19) . .
C19 C20 Cd2 173.5(3) . .
N5 C21 C22 133.1(2) . .
N5 C21 C26 106.9(2) . .
C22 C21 C26 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.0 . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C21 120.0 . .
C25 C26 N6 132.03(18) . .
C21 C26 N6 107.97(18) . .
N6 C27 N5 113.0(3) . .
N6 C27 H27 123.5 . .
N5 C27 H27 123.5 . .
N5 C28 C29 112.7(3) . .
N5 C28 H28A 109.0 . .
C29 C28 H28A 109.0 . .
N5 C28 H28B 109.0 . .
C29 C28 H28B 109.0 . .
H28A C28 H28B 107.8 . .
C30 C29 C28 113.9(3) . .
C30 C29 H29A 108.8 . .
C28 C29 H29A 108.8 . .
C30 C29 H29B 108.8 . .
C28 C29 H29B 108.8 . .
H29A C29 H29B 107.7 . .
O5 C30 O6 122.8(3) . .
O5 C30 C29 117.4(3) . .
O6 C30 C29 119.7(3) . .
O5 C30 Cd1 63.58(18) . .
O6 C30 Cd1 59.29(17) . .
C29 C30 Cd1 178.9(3) . .
N7 C31 C32 131.3(3) . .
N7 C31 C36 106.2(3) . .
C32 C31 C36 122.5(3) . .
C33 C32 C31 116.7(3) . .
C33 C32 H32 121.7 . .
C31 C32 H32 121.7 . .
C32 C33 C34 120.7(3) . .
C32 C33 H33 119.6 . .
C34 C33 H33 119.6 . .
C35 C34 C33 122.6(3) . .
C35 C34 H34 118.7 . .
C33 C34 H34 118.7 . .
C34 C35 C36 118.5(4) . .
C34 C35 H35 120.8 . .
C36 C35 H35 120.8 . .
N8 C36 C31 108.8(3) . .
N8 C36 C35 132.2(3) . .
C31 C36 C35 119.0(3) . .
N7 C37 N8 111.5(3) . .
N7 C37 H37 124.2 . .
N8 C37 H37 124.2 . .
N7 C38 C39 112.3(3) . 18_656
N7 C38 H38A 109.1 . .
C39 C38 H38A 109.1 18_656 .
N7 C38 H38B 109.1 . .
C39 C38 H38B 109.1 18_656 .
H38A C38 H38B 107.9 . .
C38 C39 C40 114.4(3) 17_456 .
C38 C39 H39A 108.7 17_456 .
C40 C39 H39A 108.7 . .
C38 C39 H39B 108.7 17_456 .
C40 C39 H39B 108.7 . .
H39A C39 H39B 107.6 . .
O8 C40 O7 122.7(3) . .
O8 C40 C39 118.2(3) . .
O7 C40 C39 119.1(3) . .
O8 C40 Cd1 58.22(17) . .
O7 C40 Cd1 64.52(18) . .
C39 C40 Cd1 176.4(3) . .
N2 Cd1 N4 97.04(10) . .
N2 Cd1 O8 137.19(9) . .
N4 Cd1 O8 104.97(9) . .
N2 Cd1 O6 109.67(9) . .
N4 Cd1 O6 86.36(9) . .
O8 Cd1 O6 107.98(9) . .
N2 Cd1 O5 98.51(10) . .
N4 Cd1 O5 141.06(9) . .
O8 Cd1 O5 86.96(8) . .
O6 Cd1 O5 54.78(8) . .
N2 Cd1 O7 85.98(9) . .
N4 Cd1 O7 99.15(9) . .
O8 Cd1 O7 54.86(8) . .
O6 Cd1 O7 162.77(9) . .
O5 Cd1 O7 117.35(8) . .
N2 Cd1 C30 105.11(10) . .
N4 Cd1 C30 113.88(11) . .
O8 Cd1 C30 98.89(9) . .
O6 Cd1 C30 27.52(10) . .
O5 Cd1 C30 27.27(10) . .
O7 Cd1 C30 143.02(10) . .
N2 Cd1 C40 111.97(11) . .
N4 Cd1 C40 104.02(10) . .
O8 Cd1 C40 27.26(10) . .
O6 Cd1 C40 135.20(10) . .
O5 Cd1 C40 102.80(10) . .
O7 Cd1 C40 27.61(9) . .
C30 Cd1 C40 122.11(11) . .
N8 Cd2 N6 111.49(11) . .
N8 Cd2 O2 134.67(10) . 18_656
N6 Cd2 O2 91.82(10) . 18_656
N8 Cd2 O3 90.10(10) . .
N6 Cd2 O3 137.87(10) . .
O2 Cd2 O3 97.84(9) 18_656 .
N8 Cd2 O4 107.90(10) . .
N6 Cd2 O4 84.28(10) . .
O2 Cd2 O4 112.84(9) 18_656 .
O3 Cd2 O4 54.17(9) . .
N8 Cd2 O1 82.86(10) . .
N6 Cd2 O1 107.89(9) . .
O2 Cd2 O1 52.51(9) 18_656 .
O3 Cd2 O1 110.46(9) . .
O4 Cd2 O1 160.00(9) . .
N8 Cd2 C20 99.59(11) . .
N6 Cd2 C20 110.68(11) . .
O2 Cd2 C20 107.90(10) 18_656 .
O3 Cd2 C20 27.64(10) . .
O4 Cd2 C20 26.55(9) . .
O1 Cd2 C20 137.12(10) . .
C7 N1 C1 105.9(3) . .
C7 N1 C8 123.5(3) . .
C1 N1 C8 130.5(3) . .
C7 N2 C6 105.7(3) . .
C7 N2 Cd1 124.4(2) . .
C6 N2 Cd1 129.9(2) . .
C17 N3 C11 107.0(3) . .
C17 N3 C18 125.2(3) . .
C11 N3 C18 127.8(3) . .
C17 N4 C16 105.3(3) . .
C17 N4 Cd1 125.5(2) . .
C16 N4 Cd1 127.6(2) . .
C21 N5 C27 106.8(3) . .
C21 N5 C28 124.3(3) . .
C27 N5 C28 128.6(3) . .
C27 N6 C26 105.3(3) . .
C27 N6 Cd2 124.9(2) . .
C26 N6 Cd2 129.73(19) . .
C37 N7 C31 107.8(3) . .
C37 N7 C38 125.1(3) . .
C31 N7 C38 127.0(3) . .
C37 N8 C36 105.7(3) . .
C37 N8 Cd2 124.9(2) . .
C36 N8 Cd2 129.0(2) . .
C10 O1 Cd2 89.3(2) 18_656 .
C10 O2 Cd2 98.9(2) . 17_456
C20 O3 Cd2 90.7(2) . .
C20 O4 Cd2 91.1(2) . .
C30 O5 Cd1 89.1(2) . .
C30 O6 Cd1 93.2(2) . .
C40 O7 Cd1 87.9(2) . .
C40 O8 Cd1 94.5(2) . .
H9C O9 H9D 109.5 . .
H10C O10 H10D 109.5 . .
H11C O11 H11D 109.5 . .
H12C O12 H12D 109.5 . .
H13C O13 H13D 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.376(4) .
C1 C6 1.383(5) .
C1 C2 1.417(5) .
C2 C3 1.383(5) .
C2 H2 0.9300 .
C3 C4 1.392(5) .
C3 H3 0.9300 .
C4 C5 1.373(5) .
C4 H4 0.9300 .
C5 C6 1.377(5) .
C5 H5 0.9300 .
C6 N2 1.380(4) .
C7 N2 1.305(4) .
C7 N1 1.354(4) .
C7 H7 0.9300 .
C8 N1 1.474(4) .
C8 C9 1.508(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.474(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O1 1.224(4) 17_456
C10 O2 1.260(4) .
C11 N3 1.354(4) .
C11 C12 1.374(5) .
C11 C16 1.411(5) .
C12 C13 1.383(5) .
C12 H12 0.9300 .
C13 C14 1.391(5) .
C13 H13 0.9300 .
C14 C15 1.384(5) .
C14 H14 0.9300 .
C15 C16 1.389(5) .
C15 H15 0.9300 .
C16 N4 1.368(4) .
C17 N4 1.310(4) .
C17 N3 1.341(5) .
C17 H17 0.9300 .
C18 N3 1.474(4) .
C18 C19 1.510(5) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.571(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 O4 1.202(4) .
C20 O3 1.248(4) .
C20 Cd2 2.689(4) .
C21 N5 1.352(3) .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C22 H22 0.9300 .
C23 C24 1.3900 .
C23 H23 0.9300 .
C24 C25 1.3900 .
C24 H24 0.9300 .
C25 C26 1.3900 .
C25 H25 0.9300 .
C26 N6 1.405(3) .
C27 N6 1.297(4) .
C27 N5 1.360(4) .
C27 H27 0.9300 .
C28 N5 1.465(4) .
C28 C29 1.524(5) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.511(5) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 O5 1.236(4) .
C30 O6 1.248(4) .
C30 Cd1 2.697(3) .
C31 N7 1.382(4) .
C31 C32 1.389(5) .
C31 C36 1.390(5) .
C32 C33 1.381(5) .
C32 H32 0.9300 .
C33 C34 1.388(5) .
C33 H33 0.9300 .
C34 C35 1.338(5) .
C34 H34 0.9300 .
C35 C36 1.403(5) .
C35 H35 0.9300 .
C36 N8 1.385(4) .
C37 N7 1.337(4) .
C37 N8 1.350(4) .
C37 H37 0.9300 .
C38 N7 1.459(4) .
C38 C39 1.540(5) 18_656
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C38 1.540(5) 17_456
C39 C40 1.543(5) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 O8 1.247(4) .
C40 O7 1.259(4) .
C40 Cd1 2.715(3) .
Cd1 N2 2.257(3) .
Cd1 N4 2.292(3) .
Cd1 O8 2.315(2) .
Cd1 O6 2.322(2) .
Cd1 O5 2.415(2) .
Cd1 O7 2.452(2) .
Cd2 N8 2.243(3) .
Cd2 N6 2.258(3) .
Cd2 O2 2.294(3) 18_656
Cd2 O3 2.368(3) .
Cd2 O4 2.383(2) .
Cd2 O1 2.515(2) .
O1 C10 1.224(4) 18_656
O2 Cd2 2.294(2) 17_456
O9 H9C 0.8499 .
O9 H9D 0.8501 .
O10 H10C 0.8500 .
O10 H10D 0.8501 .
O11 H11C 0.8500 .
O11 H11D 0.8501 .
O12 H12C 0.8501 .
O12 H12D 0.8500 .
O13 H13C 0.8501 .
O13 H13D 0.8500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 178.7(3) . .
C6 C1 C2 C3 -0.4(5) . .
C1 C2 C3 C4 2.8(5) . .
C2 C3 C4 C5 -2.7(6) . .
C3 C4 C5 C6 0.0(5) . .
C4 C5 C6 N2 -178.3(4) . .
C4 C5 C6 C1 2.2(5) . .
N1 C1 C6 C5 178.7(3) . .
C2 C1 C6 C5 -2.1(6) . .
N1 C1 C6 N2 -0.9(4) . .
C2 C1 C6 N2 178.4(3) . .
N1 C8 C9 C10 -65.2(4) . .
C8 C9 C10 O1 -5.1(5) . 17_456
C8 C9 C10 O2 174.9(3) . .
N3 C11 C12 C13 -179.7(4) . .
C16 C11 C12 C13 0.1(5) . .
C11 C12 C13 C14 0.1(6) . .
C12 C13 C14 C15 -1.4(6) . .
C13 C14 C15 C16 2.5(5) . .
C14 C15 C16 N4 178.7(4) . .
C14 C15 C16 C11 -2.2(5) . .
N3 C11 C16 N4 0.1(4) . .
C12 C11 C16 N4 -179.8(3) . .
N3 C11 C16 C15 -179.2(3) . .
C12 C11 C16 C15 1.0(5) . .
N3 C18 C19 C20 70.0(4) . .
C18 C19 C20 O4 -1.3(5) . .
C18 C19 C20 O3 -177.2(3) . .
N5 C21 C22 C23 -179.3(3) . .
C26 C21 C22 C23 0.0 . .
C21 C22 C23 C24 0.0 . .
C22 C23 C24 C25 0.0 . .
C23 C24 C25 C26 0.0 . .
C24 C25 C26 C21 0.0 . .
C24 C25 C26 N6 179.5(3) . .
N5 C21 C26 C25 179.5(2) . .
C22 C21 C26 C25 0.0 . .
N5 C21 C26 N6 -0.1(2) . .
C22 C21 C26 N6 -179.6(2) . .
N5 C28 C29 C30 69.2(4) . .
C28 C29 C30 O5 -178.0(3) . .
C28 C29 C30 O6 5.4(5) . .
N7 C31 C32 C33 178.6(3) . .
C36 C31 C32 C33 -0.5(5) . .
C31 C32 C33 C34 1.0(5) . .
C32 C33 C34 C35 0.2(6) . .
C33 C34 C35 C36 -2.0(5) . .
N7 C31 C36 N8 1.2(4) . .
C32 C31 C36 N8 -179.6(3) . .
N7 C31 C36 C35 179.5(3) . .
C32 C31 C36 C35 -1.2(5) . .
C34 C35 C36 N8 -179.7(4) . .
C34 C35 C36 C31 2.5(5) . .
C38 C39 C40 O8 164.8(3) 17_456 .
C38 C39 C40 O7 -16.4(5) 17_456 .
O5 C30 Cd1 N2 79.1(2) . .
O6 C30 Cd1 N2 -103.7(2) . .
O5 C30 Cd1 N4 -175.9(2) . .
O6 C30 Cd1 N4 1.3(2) . .
O5 C30 Cd1 O8 -65.1(2) . .
O6 C30 Cd1 O8 112.1(2) . .
O5 C30 Cd1 O6 -177.2(4) . .
O6 C30 Cd1 O5 177.2(4) . .
O5 C30 Cd1 O7 -24.6(3) . .
O6 C30 Cd1 O7 152.57(18) . .
O5 C30 Cd1 C40 -49.7(3) . .
O6 C30 Cd1 C40 127.5(2) . .
O8 C40 Cd1 N2 -160.75(19) . .
O7 C40 Cd1 N2 20.8(2) . .
O8 C40 Cd1 N4 95.5(2) . .
O7 C40 Cd1 N4 -82.9(2) . .
O7 C40 Cd1 O8 -178.4(3) . .
O8 C40 Cd1 O6 -3.6(3) . .
O7 C40 Cd1 O6 177.97(18) . .
O8 C40 Cd1 O5 -56.0(2) . .
O7 C40 Cd1 O5 125.6(2) . .
O8 C40 Cd1 O7 178.4(3) . .
O8 C40 Cd1 C30 -34.9(3) . .
O7 C40 Cd1 C30 146.6(2) . .
O4 C20 Cd2 N8 -111.1(2) . .
O3 C20 Cd2 N8 71.4(2) . .
O4 C20 Cd2 N6 6.4(2) . .
O3 C20 Cd2 N6 -171.1(2) . .
O4 C20 Cd2 O2 105.4(2) . 18_656
O3 C20 Cd2 O2 -72.1(2) . 18_656
O4 C20 Cd2 O3 177.5(4) . .
O3 C20 Cd2 O4 -177.5(4) . .
O4 C20 Cd2 O1 159.12(19) . .
O3 C20 Cd2 O1 -18.4(3) . .
N2 C7 N1 C1 1.9(4) . .
N2 C7 N1 C8 179.7(3) . .
C6 C1 N1 C7 -0.6(4) . .
C2 C1 N1 C7 -179.8(4) . .
C6 C1 N1 C8 -178.1(3) . .
C2 C1 N1 C8 2.7(6) . .
C9 C8 N1 C7 108.3(4) . .
C9 C8 N1 C1 -74.6(5) . .
N1 C7 N2 C6 -2.4(4) . .
N1 C7 N2 Cd1 178.5(2) . .
C5 C6 N2 C7 -177.5(4) . .
C1 C6 N2 C7 2.0(4) . .
C5 C6 N2 Cd1 1.5(6) . .
C1 C6 N2 Cd1 -179.1(2) . .
N4 Cd1 N2 C7 86.3(3) . .
O8 Cd1 N2 C7 -34.8(3) . .
O6 Cd1 N2 C7 174.9(3) . .
O5 Cd1 N2 C7 -129.5(3) . .
O7 Cd1 N2 C7 -12.5(3) . .
C30 Cd1 N2 C7 -156.6(3) . .
C40 Cd1 N2 C7 -22.0(3) . .
N4 Cd1 N2 C6 -92.5(3) . .
O8 Cd1 N2 C6 146.4(3) . .
O6 Cd1 N2 C6 -3.9(3) . .
O5 Cd1 N2 C6 51.7(3) . .
O7 Cd1 N2 C6 168.8(3) . .
C30 Cd1 N2 C6 24.6(3) . .
C40 Cd1 N2 C6 159.3(3) . .
N4 C17 N3 C11 2.4(4) . .
N4 C17 N3 C18 -176.2(3) . .
C12 C11 N3 C17 178.4(4) . .
C16 C11 N3 C17 -1.4(4) . .
C12 C11 N3 C18 -3.0(6) . .
C16 C11 N3 C18 177.1(3) . .
C19 C18 N3 C17 -108.4(4) . .
C19 C18 N3 C11 73.3(4) . .
N3 C17 N4 C16 -2.4(4) . .
N3 C17 N4 Cd1 -169.1(2) . .
C15 C16 N4 C17 -179.5(4) . .
C11 C16 N4 C17 1.3(4) . .
C15 C16 N4 Cd1 -13.2(6) . .
C11 C16 N4 Cd1 167.7(2) . .
N2 Cd1 N4 C17 108.7(3) . .
O8 Cd1 N4 C17 -108.3(3) . .
O6 Cd1 N4 C17 -0.7(3) . .
O5 Cd1 N4 C17 -4.3(4) . .
O7 Cd1 N4 C17 -164.3(3) . .
C30 Cd1 N4 C17 -1.3(3) . .
C40 Cd1 N4 C17 -136.5(3) . .
N2 Cd1 N4 C16 -55.0(3) . .
O8 Cd1 N4 C16 87.9(3) . .
O6 Cd1 N4 C16 -164.4(3) . .
O5 Cd1 N4 C16 -168.0(2) . .
O7 Cd1 N4 C16 32.0(3) . .
C30 Cd1 N4 C16 -165.0(3) . .
C40 Cd1 N4 C16 59.8(3) . .
C22 C21 N5 C27 179.8(2) . .
C26 C21 N5 C27 0.4(3) . .
C22 C21 N5 C28 5.6(5) . .
C26 C21 N5 C28 -173.8(3) . .
N6 C27 N5 C21 -0.6(4) . .
N6 C27 N5 C28 173.3(3) . .
C29 C28 N5 C21 73.4(4) . .
C29 C28 N5 C27 -99.6(4) . .
N5 C27 N6 C26 0.5(4) . .
N5 C27 N6 Cd2 179.6(2) . .
C25 C26 N6 C27 -179.8(2) . .
C21 C26 N6 C27 -0.2(3) . .
C25 C26 N6 Cd2 1.2(4) . .
C21 C26 N6 Cd2 -179.23(18) . .
N8 Cd2 N6 C27 111.2(3) . .
O2 Cd2 N6 C27 -108.6(3) 18_656 .
O3 Cd2 N6 C27 -4.8(4) . .
O4 Cd2 N6 C27 4.2(3) . .
O1 Cd2 N6 C27 -159.6(3) . .
C20 Cd2 N6 C27 1.3(3) . .
N8 Cd2 N6 C26 -70.0(3) . .
O2 Cd2 N6 C26 70.3(3) 18_656 .
O3 Cd2 N6 C26 174.1(2) . .
O4 Cd2 N6 C26 -177.0(3) . .
O1 Cd2 N6 C26 19.3(3) . .
C20 Cd2 N6 C26 -179.8(2) . .
N8 C37 N7 C31 -0.4(4) . .
N8 C37 N7 C38 -176.7(3) . .
C32 C31 N7 C37 -179.6(4) . .
C36 C31 N7 C37 -0.5(4) . .
C32 C31 N7 C38 -3.5(6) . .
C36 C31 N7 C38 175.7(3) . .
C39 C38 N7 C37 -91.7(4) 18_656 .
C39 C38 N7 C31 92.8(4) 18_656 .
N7 C37 N8 C36 1.2(4) . .
N7 C37 N8 Cd2 173.8(2) . .
C31 C36 N8 C37 -1.4(4) . .
C35 C36 N8 C37 -179.4(4) . .
C31 C36 N8 Cd2 -173.7(2) . .
C35 C36 N8 Cd2 8.3(6) . .
N6 Cd2 N8 C37 103.0(3) . .
O2 Cd2 N8 C37 -12.9(3) 18_656 .
O3 Cd2 N8 C37 -114.1(3) . .
O4 Cd2 N8 C37 -166.2(3) . .
O1 Cd2 N8 C37 -3.5(3) . .
C20 Cd2 N8 C37 -140.2(3) . .
N6 Cd2 N8 C36 -86.1(3) . .
O2 Cd2 N8 C36 158.0(3) 18_656 .
O3 Cd2 N8 C36 56.8(3) . .
O4 Cd2 N8 C36 4.7(3) . .
O1 Cd2 N8 C36 167.4(3) . .
C20 Cd2 N8 C36 30.7(3) . .
N8 Cd2 O1 C10 -176.1(2) . 18_656
N6 Cd2 O1 C10 73.6(2) . 18_656
O2 Cd2 O1 C10 -4.6(2) 18_656 18_656
O3 Cd2 O1 C10 -88.7(2) . 18_656
O4 Cd2 O1 C10 -51.9(4) . 18_656
C20 Cd2 O1 C10 -79.7(3) . 18_656
O1 C10 O2 Cd2 8.4(4) 17_456 17_456
C9 C10 O2 Cd2 -171.6(3) . 17_456
O4 C20 O3 Cd2 -2.7(4) . .
C19 C20 O3 Cd2 173.0(3) . .
N8 Cd2 O3 C20 -110.8(2) . .
N6 Cd2 O3 C20 12.4(3) . .
O2 Cd2 O3 C20 113.9(2) 18_656 .
O4 Cd2 O3 C20 1.4(2) . .
O1 Cd2 O3 C20 166.8(2) . .
O3 C20 O4 Cd2 2.6(4) . .
C19 C20 O4 Cd2 -172.9(3) . .
N8 Cd2 O4 C20 75.2(2) . .
N6 Cd2 O4 C20 -174.0(2) . .
O2 Cd2 O4 C20 -84.4(2) 18_656 .
O3 Cd2 O4 C20 -1.4(2) . .
O1 Cd2 O4 C20 -45.1(4) . .
O6 C30 O5 Cd1 -2.8(4) . .
C29 C30 O5 Cd1 -179.3(3) . .
N2 Cd1 O5 C30 -106.6(2) . .
N4 Cd1 O5 C30 5.9(3) . .
O8 Cd1 O5 C30 116.2(2) . .
O6 Cd1 O5 C30 1.6(2) . .
O7 Cd1 O5 C30 163.6(2) . .
C40 Cd1 O5 C30 138.5(2) . .
O5 C30 O6 Cd1 3.0(4) . .
C29 C30 O6 Cd1 179.3(3) . .
N2 Cd1 O6 C30 85.0(2) . .
N4 Cd1 O6 C30 -178.8(2) . .
O8 Cd1 O6 C30 -74.3(2) . .
O5 Cd1 O6 C30 -1.6(2) . .
O7 Cd1 O6 C30 -69.4(4) . .
C40 Cd1 O6 C30 -72.5(2) . .
O8 C40 O7 Cd1 -1.6(4) . .
C39 C40 O7 Cd1 179.7(3) . .
N2 Cd1 O7 C40 -160.7(2) . .
N4 Cd1 O7 C40 102.8(2) . .
O8 Cd1 O7 C40 0.9(2) . .
O6 Cd1 O7 C40 -4.8(4) . .
O5 Cd1 O7 C40 -63.2(2) . .
C30 Cd1 O7 C40 -50.8(3) . .
O7 C40 O8 Cd1 1.7(4) . .
C39 C40 O8 Cd1 -179.6(3) . .
N2 Cd1 O8 C40 26.7(3) . .
N4 Cd1 O8 C40 -91.6(2) . .
O6 Cd1 O8 C40 177.3(2) . .
O5 Cd1 O8 C40 126.0(2) . .
O7 Cd1 O8 C40 -0.9(2) . .
C30 Cd1 O8 C40 150.6(2) . .
