#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/40/7034018.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_7034018
loop_
_publ_author_name
'Zhang, Ming-Dao'
'Shi, Zhi-Qiang'
'Chen, Min-Dong'
'Zheng, He-Gen'
_publ_section_title
;
 Chiral crystallization and optical properties of three metal complexes
 based on two non-centrosymmetric tripodal ligands.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5818
_journal_page_last               5825
_journal_paper_doi               10.1039/c5dt00292c
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C82 H88 Cd2 N10 O14'
_chemical_formula_sum            'C82 H88 Cd2 N10 O14'
_chemical_formula_weight         1662.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-09 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                89.991(2)
_cell_angle_beta                 90.030(1)
_cell_angle_gamma                112.009(3)
_cell_formula_units_Z            1
_cell_length_a                   10.971(3)
_cell_length_b                   12.137(3)
_cell_length_c                   15.696(4)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.688
_cell_measurement_theta_min      2.227
_cell_volume                     1937.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1146
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9757
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         8167
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1662P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                7884
_reflns_number_total             8167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00292c2.cif
_cod_data_source_block           2345
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7034016--7034018.cif.
;
_cod_original_cell_volume        1937.8(9)
_cod_original_sg_symbol_Hall     P1
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7034018
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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
C1 C -0.4620(6) -0.5427(5) 1.4129(4) 0.0569(17) Uani 1 1 d .
H1 H -0.5214 -0.6180 1.4274 0.068 Uiso 1 1 calc R
C2 C -0.3894(6) -0.5182(6) 1.3418(4) 0.0552(16) Uani 1 1 d .
H2 H -0.3864 -0.5710 1.2997 0.066 Uiso 1 1 calc R
C3 C -0.3535(5) -0.3572(5) 1.4192(4) 0.0504(14) Uani 1 1 d .
H3 H -0.3198 -0.2783 1.4367 0.060 Uiso 1 1 calc R
C4 C -0.1473(6) -0.3694(5) 1.2437(4) 0.0493(14) Uani 1 1 d .
H4 H -0.1562 -0.4477 1.2533 0.059 Uiso 1 1 calc R
C5 C -0.2267(5) -0.3250(5) 1.2846(3) 0.0467(13) Uani 1 1 d .
C6 C -0.2168(6) -0.2084(6) 1.2693(4) 0.0579(16) Uani 1 1 d .
H6 H -0.2733 -0.1789 1.2967 0.069 Uiso 1 1 calc R
C7 C -0.1233(6) -0.1372(6) 1.2135(4) 0.0541(15) Uani 1 1 d .
H7 H -0.1151 -0.0591 1.2040 0.065 Uiso 1 1 calc R
C8 C -0.0407(5) -0.1843(5) 1.1712(4) 0.0479(13) Uani 1 1 d .
C9 C -0.0514(6) -0.2987(5) 1.1868(4) 0.0540(15) Uani 1 1 d .
H9 H 0.0046 -0.3293 1.1598 0.065 Uiso 1 1 calc R
C10 C 0.1174(6) -0.1516(5) 1.0535(4) 0.0544(15) Uani 1 1 d .
C11 C 0.0401(6) -0.2447(6) 0.9994(4) 0.0585(17) Uani 1 1 d .
H11 H -0.0505 -0.2790 1.0068 0.070 Uiso 1 1 calc R
C12 C 0.0999(7) -0.2842(6) 0.9356(4) 0.0581(16) Uani 1 1 d .
H12 H 0.0485 -0.3445 0.8996 0.070 Uiso 1 1 calc R
C13 C 0.2378(6) -0.2350(5) 0.9237(3) 0.0508(14) Uani 1 1 d .
C14 C 0.3098(6) -0.1439(6) 0.9786(4) 0.0561(15) Uani 1 1 d .
H14 H 0.4005 -0.1093 0.9719 0.067 Uiso 1 1 calc R
C15 C 0.2522(6) -0.1037(6) 1.0415(4) 0.0567(16) Uani 1 1 d .
H15 H 0.3041 -0.0431 1.0771 0.068 Uiso 1 1 calc R
C16 C 0.2995(7) -0.2753(5) 0.8546(4) 0.0571(15) Uani 1 1 d .
C17 C 0.2621(8) -0.3911(6) 0.8301(5) 0.075(2) Uani 1 1 d .
H17 H 0.1949 -0.4495 0.8594 0.090 Uiso 1 1 calc R
C18 C 0.3224(9) -0.4232(6) 0.7626(6) 0.082(2) Uani 1 1 d .
H18 H 0.2950 -0.5034 0.7489 0.099 Uiso 1 1 calc R
C19 C 0.4616(8) -0.2336(7) 0.7452(5) 0.074(2) Uani 1 1 d .
H19 H 0.5342 -0.1789 0.7176 0.089 Uiso 1 1 calc R
C20 C 0.4071(8) -0.1959(6) 0.8110(5) 0.074(2) Uani 1 1 d .
H20 H 0.4418 -0.1164 0.8271 0.089 Uiso 1 1 calc R
C21 C 0.1061(6) 0.0181(5) 1.1293(4) 0.0495(14) Uani 1 1 d .
C22 C 0.1615(7) 0.0701(6) 1.2060(4) 0.0622(17) Uani 1 1 d .
H22 H 0.1698 0.0223 1.2502 0.075 Uiso 1 1 calc R
C23 C 0.2045(7) 0.1919(6) 1.2178(4) 0.0629(18) Uani 1 1 d .
H23 H 0.2414 0.2245 1.2697 0.075 Uiso 1 1 calc R
C24 C 0.1935(5) 0.2666(6) 1.1530(4) 0.0509(14) Uani 1 1 d .
C25 C 0.1384(6) 0.2111(6) 1.0762(4) 0.0578(17) Uani 1 1 d .
H25 H 0.1308 0.2581 1.0313 0.069 Uiso 1 1 calc R
C26 C 0.0959(7) 0.0922(6) 1.0648(4) 0.0595(17) Uani 1 1 d .
H26 H 0.0591 0.0596 1.0128 0.071 Uiso 1 1 calc R
C27 C 0.2398(5) 0.3953(5) 1.1640(4) 0.0504(14) Uani 1 1 d .
C28 C 0.3119(7) 0.4506(7) 1.2351(6) 0.075(2) Uani 1 1 d .
H28 H 0.3290 0.4052 1.2777 0.090 Uiso 1 1 calc R
C29 C 0.3596(8) 0.5760(7) 1.2431(6) 0.077(2) Uani 1 1 d .
H29 H 0.4094 0.6105 1.2909 0.093 Uiso 1 1 calc R
C30 C 0.2634(10) 0.5932(7) 1.1208(6) 0.090(3) Uani 1 1 d .
H30 H 0.2440 0.6411 1.0810 0.109 Uiso 1 1 calc R
C31 C 0.2118(9) 0.4694(7) 1.1062(5) 0.077(2) Uani 1 1 d .
H31 H 0.1598 0.4379 1.0587 0.092 Uiso 1 1 calc R
C32 C 0.2488(6) -0.3915(6) 0.5148(6) 0.0664(18) Uani 1 1 d .
C33 C 0.1404(7) -0.3625(6) 0.4659(5) 0.0701(18) Uani 1 1 d .
C34 C 0.0363(9) -0.4743(9) 0.4383(9) 0.128(3) Uani 1 1 d .
H34A H 0.0549 -0.4934 0.3817 0.193 Uiso 1 1 calc R
H34B H -0.0469 -0.4651 0.4388 0.193 Uiso 1 1 calc R
H34C H 0.0330 -0.5371 0.4765 0.193 Uiso 1 1 calc R
C35 C 0.1919(7) -0.2890(8) 0.3857(5) 0.085 Uani 1 1 d .
H35A H 0.2873 -0.2560 0.3862 0.102 Uiso 1 1 calc R
H35B H 0.1631 -0.3390 0.3357 0.102 Uiso 1 1 calc R
C36 C 0.1409(7) -0.1911(6) 0.3827(5) 0.0692(19) Uani 1 1 d .
H36A H 0.1027 -0.1881 0.3274 0.083 Uiso 1 1 calc R
H36B H 0.2107 -0.1150 0.3938 0.083 Uiso 1 1 calc R
C37 C 0.0382(5) -0.2210(5) 0.4512(4) 0.0529(14) Uani 1 1 d .
H37 H -0.0427 -0.2804 0.4281 0.063 Uiso 1 1 calc R
C38 C 0.0892(5) -0.2823(5) 0.5225(4) 0.0549(14) Uani 1 1 d .
C39 C -0.0204(8) -0.3534(7) 0.5802(7) 0.087(3) Uani 1 1 d .
H39A H 0.0104 -0.3987 0.6188 0.130 Uiso 1 1 calc R
H39B H -0.0917 -0.4064 0.5469 0.130 Uiso 1 1 calc R
H39C H -0.0503 -0.3009 0.6121 0.130 Uiso 1 1 calc R
C40 C 0.2005(7) -0.1875(8) 0.5737(5) 0.0667(18) Uani 1 1 d .
H40A H 0.1664 -0.1344 0.6010 0.100 Uiso 1 1 calc R
H40B H 0.2703 -0.1434 0.5357 0.100 Uiso 1 1 calc R
H40C H 0.2336 -0.2262 0.6160 0.100 Uiso 1 1 calc R
C41 C 0.0060(5) -0.1154(5) 0.4819(4) 0.0499(13) Uani 1 1 d .
C42 C -0.2471(5) 0.1191(5) 0.6202(5) 0.0605(18) Uani 1 1 d .
C43 C -0.3604(5) 0.1417(5) 0.6619(4) 0.0512(14) Uani 1 1 d .
C44 C -0.3552(8) 0.1112(8) 0.7585(6) 0.088(2) Uani 1 1 d .
H44A H -0.3962 0.0268 0.7664 0.132 Uiso 1 1 calc R
H44B H -0.4009 0.1502 0.7915 0.132 Uiso 1 1 calc R
H44C H -0.2652 0.1379 0.7768 0.132 Uiso 1 1 calc R
C45 C -0.3552(5) 0.2730(5) 0.6521(6) 0.0632(19) Uani 1 1 d .
C46 C -0.3245(6) 0.3150(7) 0.5602(7) 0.091(2) Uani 1 1 d .
H46A H -0.3366 0.3887 0.5529 0.137 Uiso 1 1 calc R
H46B H -0.3824 0.2564 0.5225 0.137 Uiso 1 1 calc R
H46C H -0.2350 0.3263 0.5473 0.137 Uiso 1 1 calc R
C47 C -0.2579(10) 0.3659(8) 0.7101(11) 0.117(4) Uani 1 1 d .
H47A H -0.1717 0.3644 0.7026 0.175 Uiso 1 1 calc R
H47B H -0.2845 0.3482 0.7684 0.175 Uiso 1 1 calc R
H47C H -0.2564 0.4433 0.6958 0.175 Uiso 1 1 calc R
C48 C -0.4989(5) 0.2558(5) 0.6751(5) 0.0666(17) Uani 1 1 d .
H48 H -0.5043 0.2603 0.7372 0.080 Uiso 1 1 calc R
C49 C -0.5347(6) 0.3560(7) 0.6371(7) 0.104(2) Uani 1 1 d U
C50 C -0.5848(6) 0.1307(7) 0.6483(6) 0.068(2) Uani 1 1 d .
H50A H -0.6395 0.1331 0.6003 0.081 Uiso 1 1 calc R
H50B H -0.6415 0.0894 0.6949 0.081 Uiso 1 1 calc R
C51 C -0.4946(5) 0.0671(5) 0.6236(5) 0.0612(18) Uani 1 1 d .
H51A H -0.4886 0.0627 0.5621 0.073 Uiso 1 1 calc R
H51B H -0.5268 -0.0129 0.6466 0.073 Uiso 1 1 calc R
C52 C 0.0226(6) -0.0512(6) 0.7178(4) 0.0517(16) Uani 1 1 d .
H52 H -0.0309 -0.1281 0.7022 0.062 Uiso 1 1 calc R
C53 C 0.0997(6) -0.0216(5) 0.7893(4) 0.0516(14) Uani 1 1 d .
H53 H 0.1085 -0.0735 0.8302 0.062 Uiso 1 1 calc R
C54 C 0.1203(5) 0.1373(5) 0.7161(4) 0.0488(13) Uani 1 1 d .
H54 H 0.1495 0.2167 0.6999 0.059 Uiso 1 1 calc R
C55 C 0.3461(6) 0.1281(5) 0.8823(4) 0.0547(14) Uani 1 1 d .
H55 H 0.3393 0.0508 0.8710 0.066 Uiso 1 1 calc R
C56 C 0.2565(6) 0.1712(5) 0.8473(3) 0.0463(13) Uani 1 1 d .
C57 C 0.4461(6) 0.2014(5) 0.9343(4) 0.0552(14) Uani 1 1 d .
H57 H 0.5049 0.1715 0.9584 0.066 Uiso 1 1 calc R
C58 C 0.4610(6) 0.3179(5) 0.9513(3) 0.0518(14) Uani 1 1 d .
C59 C 0.3651(6) 0.3565(6) 0.9159(4) 0.0547(15) Uani 1 1 d .
H59 H 0.3690 0.4327 0.9281 0.066 Uiso 1 1 calc R
C60 C 0.2670(5) 0.2850(5) 0.8644(4) 0.0464(13) Uani 1 1 d .
H60 H 0.2070 0.3138 0.8407 0.056 Uiso 1 1 calc R
C61 C 0.6090(7) 0.5896(6) 1.0615(4) 0.0601(18) Uani 1 1 d .
H61 H 0.5846 0.5544 1.1147 0.072 Uiso 1 1 calc R
C62 C 0.6076(6) 0.5194(5) 0.9911(4) 0.0531(15) Uani 1 1 d .
C63 C 0.6403(7) 0.5714(6) 0.9125(4) 0.0638(18) Uani 1 1 d .
H63 H 0.6375 0.5251 0.8648 0.077 Uiso 1 1 calc R
C64 C 0.6773(7) 0.6922(6) 0.9047(4) 0.0599(17) Uani 1 1 d .
H64 H 0.6984 0.7260 0.8509 0.072 Uiso 1 1 calc R
C65 C 0.6846(6) 0.7659(5) 0.9737(4) 0.0491(14) Uani 1 1 d .
C66 C 0.6461(6) 0.7109(6) 1.0531(4) 0.0547(16) Uani 1 1 d .
H66 H 0.6456 0.7566 1.1005 0.066 Uiso 1 1 calc R
C67 C 0.7303(5) 0.8966(5) 0.9653(4) 0.0475(14) Uani 1 1 d .
C68 C 0.6961(7) 0.9674(7) 1.0224(5) 0.0621(18) Uani 1 1 d .
H68 H 0.6392 0.9331 1.0673 0.075 Uiso 1 1 calc R
C69 C 0.7474(8) 1.0891(7) 1.0119(6) 0.072(2) Uani 1 1 d .
H69 H 0.7230 1.1350 1.0507 0.087 Uiso 1 1 calc R
C70 C 0.8604(7) 1.0783(6) 0.8967(5) 0.0670(19) Uani 1 1 d .
H70 H 0.9174 1.1156 0.8526 0.080 Uiso 1 1 calc R
C71 C 0.8153(6) 0.9556(6) 0.9003(5) 0.0614(17) Uani 1 1 d .
H71 H 0.8415 0.9132 0.8596 0.074 Uiso 1 1 calc R
C72 C 0.6186(6) 0.3479(5) 1.0692(4) 0.0520(15) Uani 1 1 d .
C73 C 0.7548(7) 0.3915(6) 1.0797(5) 0.0615(18) Uani 1 1 d .
H73 H 0.8089 0.4478 1.0420 0.074 Uiso 1 1 calc R
C74 C 0.5399(6) 0.2626(6) 1.1236(4) 0.0571(16) Uani 1 1 d .
H74 H 0.4491 0.2340 1.1170 0.068 Uiso 1 1 calc R
C75 C 0.5943(7) 0.2188(6) 1.1878(4) 0.0615(17) Uani 1 1 d .
H75 H 0.5393 0.1592 1.2230 0.074 Uiso 1 1 calc R
C76 C 0.8090(6) 0.3508(6) 1.1462(5) 0.0619(17) Uani 1 1 d .
H76 H 0.8995 0.3826 1.1549 0.074 Uiso 1 1 calc R
C77 C 0.7274(6) 0.2607(5) 1.2015(4) 0.0554(15) Uani 1 1 d .
C78 C 0.7820(6) 0.2143(5) 1.2725(4) 0.0662(17) Uani 1 1 d DU
C79 C 0.6967(7) 0.1650(11) 1.3483(6) 0.115 Uani 1 1 d DU
H79 H 0.6103 0.1606 1.3495 0.138 Uiso 1 1 calc R
C80 C 0.7492(11) 0.1262(13) 1.4163(8) 0.127(4) Uani 1 1 d DU
H80 H 0.6988 0.0984 1.4650 0.153 Uiso 1 1 calc R
N9 N 0.8793(6) 0.1279(6) 1.4129(4) 0.0958(17) Uani 1 1 d DU
C81 C 0.9517(9) 0.1843(11) 1.3540(6) 0.129 Uani 1 1 d DU
H81 H 1.0414 0.2005 1.3576 0.155 Uiso 1 1 calc R
C82 C 0.9045(7) 0.2242(9) 1.2832(6) 0.118 Uani 1 1 d DU
H82 H 0.9641 0.2607 1.2401 0.142 Uiso 1 1 calc R
Cd1 Cd -0.04420(3) 0.07657(3) 0.54145(2) 0.05026(10) Uani 1 1 d .
Cd2 Cd 0.46696(3) -0.41938(3) 0.58775(2) 0.04892(10) Uani 1 1 d .
N1 N 0.0585(6) -0.1081(5) 1.1180(4) 0.0600(14) Uani 1 1 d .
N2 N -0.4378(4) -0.4420(5) 1.4622(3) 0.0496(12) Uani 1 1 d .
N3 N -0.3195(5) -0.3964(4) 1.3452(3) 0.0498(12) Uani 1 1 d .
N4 N 0.4140(6) -0.3486(5) 0.7178(4) 0.0656(14) Uani 1 1 d .
N5 N 0.3373(7) 0.6464(6) 1.1866(5) 0.081(2) Uani 1 1 d .
N6 N 0.0361(4) 0.0503(4) 0.6722(3) 0.0482(11) Uani 1 1 d .
N7 N 0.1604(4) 0.0980(4) 0.7886(3) 0.0444(11) Uani 1 1 d .
N8 N 0.5637(6) 0.3936(5) 1.0021(3) 0.0624(14) Uani 1 1 d .
N10 N 0.8301(6) 1.1449(6) 0.9494(4) 0.0710(18) Uani 1 1 d .
O1 O -0.4836(8) 0.4555(6) 0.6696(5) 0.142(2) Uani 1 1 d U
O2 O -0.6174(5) 0.3322(6) 0.5763(6) 0.148(2) Uani 1 1 d .
O3 O -0.1362(4) 0.1948(4) 0.6175(4) 0.0727(15) Uani 1 1 d .
O4 O -0.2721(4) 0.0181(4) 0.5883(5) 0.0809(18) Uani 1 1 d .
O5 O -0.1008(4) -0.1348(4) 0.5185(4) 0.0647(13) Uani 1 1 d .
O6 O 0.0858(5) -0.0111(4) 0.4710(4) 0.0644(13) Uani 1 1 d .
O7 O 0.2180(5) -0.4839(5) 0.5569(5) 0.085 Uani 1 1 d .
O8 O 0.3656(5) -0.3196(5) 0.5090(4) 0.0793(14) Uani 1 1 d .
O9 O 0.1369(5) 0.2622(5) 0.5283(4) 0.0773(16) Uani 1 1 d .
H9A H 0.1147 0.3173 0.5478 0.116 Uiso 1 1 d R
H9B H 0.2020 0.2597 0.5565 0.116 Uiso 1 1 d R
O10 O 0.6680(5) -0.2385(6) 0.6049(4) 0.0808(17) Uani 1 1 d .
H10A H 0.7331 -0.2584 0.6151 0.121 Uiso 1 1 d R
H10B H 0.6823 -0.1977 0.5593 0.121 Uiso 1 1 d R
O11 O 0.0578(8) 0.3763(7) 0.7138(6) 0.117(3) Uani 1 1 d .
H11D H -0.0009 0.3221 0.6859 0.140 Uiso 1 1 d R
H11C H 0.1153 0.4209 0.6797 0.175 Uiso 1 1 d R
O12 O 0.9855(9) 0.3923(8) 0.9037(8) 0.146(4) Uani 1 1 d .
H12A H 0.9881 0.3492 0.8616 0.220 Uiso 1 1 d R
H12C H 0.9732 0.3518 0.9493 0.220 Uiso 1 1 d R
O13 O 0.3261(12) 0.1522(10) 0.4122(6) 0.162(5) Uani 1 1 d .
H13D H 0.2528 0.1029 0.4301 0.194 Uiso 1 1 d R
H13C H 0.3708 0.1912 0.4541 0.243 Uiso 1 1 d R
O14 O 0.5528(11) 0.8826(9) 0.4350(9) 0.082(3) Uani 0.50 1 d P
H14A H 0.5201 0.8344 0.3942 0.122 Uiso 1 1 d R
H14B H 0.5062 0.9240 0.4435 0.122 Uiso 1 1 d R
O15 O 0.4930(13) 0.8903(10) 0.2028(11) 0.106(5) Uani 0.50 1 d P
H15D H 0.4509 0.8261 0.2292 0.127 Uiso 1 1 d R
H15C H 0.5210 0.9472 0.2383 0.159 Uiso 1 1 d R
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
C2 C1 N2 111.6(5) . .
C2 C1 H1 124.2 . .
N2 C1 H1 124.2 . .
C1 C2 N3 104.5(6) . .
C1 C2 H2 127.8 . .
N3 C2 H2 127.8 . .
N2 C3 N3 112.2(5) . .
N2 C3 H3 123.9 . .
N3 C3 H3 123.9 . .
C5 C4 C9 120.6(6) . .
C5 C4 H4 119.7 . .
C9 C4 H4 119.7 . .
C4 C5 C6 120.3(5) . .
C4 C5 N3 119.8(6) . .
C6 C5 N3 119.8(5) . .
C7 C6 C5 120.1(6) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C8 119.1(6) . .
C6 C7 H7 120.5 . .
C8 C7 H7 120.5 . .
C9 C8 C7 120.3(5) . .
C9 C8 N1 121.5(6) . .
C7 C8 N1 118.1(5) . .
C8 C9 C4 119.5(6) . .
C8 C9 H9 120.2 . .
C4 C9 H9 120.2 . .
C15 C10 N1 120.7(6) . .
C15 C10 C11 118.7(6) . .
N1 C10 C11 120.7(6) . .
C12 C11 C10 119.6(6) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C11 C12 C13 121.5(6) . .
C11 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
C14 C13 C12 116.9(6) . .
C14 C13 C16 122.1(5) . .
C12 C13 C16 121.0(5) . .
C15 C14 C13 122.3(6) . .
C15 C14 H14 118.9 . .
C13 C14 H14 118.9 . .
C14 C15 C10 121.1(6) . .
C14 C15 H15 119.4 . .
C10 C15 H15 119.4 . .
C17 C16 C20 115.1(6) . .
C17 C16 C13 123.9(5) . .
C20 C16 C13 120.9(6) . .
C16 C17 C18 121.1(6) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
N4 C18 C17 123.7(7) . .
N4 C18 H18 118.2 . .
C17 C18 H18 118.1 . .
C20 C19 N4 122.5(7) . .
C20 C19 H19 118.8 . .
N4 C19 H19 118.8 . .
C19 C20 C16 120.5(7) . .
C19 C20 H20 119.7 . .
C16 C20 H20 119.7 . .
C26 C21 C22 117.8(6) . .
C26 C21 N1 121.2(5) . .
C22 C21 N1 121.0(5) . .
C23 C22 C21 121.1(6) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C22 C23 C24 121.2(6) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C23 C24 C25 116.1(6) . .
C23 C24 C27 121.9(6) . .
C25 C24 C27 122.0(6) . .
C26 C25 C24 122.8(6) . .
C26 C25 H25 118.6 . .
C24 C25 H25 118.6 . .
C25 C26 C21 121.0(6) . .
C25 C26 H26 119.5 . .
C21 C26 H26 119.5 . .
C28 C27 C31 115.8(6) . .
C28 C27 C24 121.3(6) . .
C31 C27 C24 122.9(6) . .
C27 C28 C29 120.4(8) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
N5 C29 C28 123.6(8) . .
N5 C29 H29 118.2 . .
C28 C29 H29 118.2 . .
N5 C30 C31 125.0(8) . .
N5 C30 H30 117.5 . .
C31 C30 H30 117.5 . .
C27 C31 C30 119.1(8) . .
C27 C31 H31 120.5 . .
C30 C31 H31 120.5 . .
O7 C32 O8 122.1(7) . .
O7 C32 C33 119.7(5) . .
O8 C32 C33 118.2(6) . .
C34 C33 C35 106.6(8) . .
C34 C33 C32 109.2(7) . .
C35 C33 C32 113.0(6) . .
C34 C33 C38 113.8(7) . .
C35 C33 C38 104.2(6) . .
C32 C33 C38 110.0(6) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C33 108.9(6) . .
C36 C35 H35A 109.9 . .
C33 C35 H35A 109.9 . .
C36 C35 H35B 109.9 . .
C33 C35 H35B 109.9 . .
H35A C35 H35B 108.3 . .
C35 C36 C37 104.9(6) . .
C35 C36 H36A 110.8 . .
C37 C36 H36A 110.8 . .
C35 C36 H36B 110.8 . .
C37 C36 H36B 110.8 . .
H36A C36 H36B 108.8 . .
C36 C37 C41 114.3(5) . .
C36 C37 C38 105.0(5) . .
C41 C37 C38 114.3(5) . .
C36 C37 H37 107.6 . .
C41 C37 H37 107.6 . .
C38 C37 H37 107.6 . .
C39 C38 C40 110.7(7) . .
C39 C38 C37 110.9(5) . .
C40 C38 C37 110.0(5) . .
C39 C38 C33 112.5(6) . .
C40 C38 C33 112.8(5) . .
C37 C38 C33 99.5(5) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O5 C41 O6 120.4(6) . .
O5 C41 C37 118.9(5) . .
O6 C41 C37 120.7(5) . .
O5 C41 Cd1 62.0(3) . .
O6 C41 Cd1 58.4(4) . .
C37 C41 Cd1 177.8(4) . .
O3 C42 O4 120.9(6) . .
O3 C42 C43 122.1(6) . .
O4 C42 C43 117.0(5) . .
O3 C42 Cd1 58.6(4) . .
O4 C42 Cd1 62.3(4) . .
C43 C42 Cd1 178.9(5) . .
C42 C43 C51 113.2(6) . .
C42 C43 C44 105.7(6) . .
C51 C43 C44 110.7(6) . .
C42 C43 C45 114.7(5) . .
C51 C43 C45 102.7(5) . .
C44 C43 C45 110.0(6) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 C47 108.1(7) . .
C46 C45 C48 110.6(6) . .
C47 C45 C48 110.7(8) . .
C46 C45 C43 110.5(7) . .
C47 C45 C43 115.9(7) . .
C48 C45 C43 101.0(4) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C50 C48 C49 116.0(6) . .
C50 C48 C45 106.8(6) . .
C49 C48 C45 110.6(5) . .
C50 C48 H48 107.7 . .
C49 C48 H48 107.7 . .
C45 C48 H48 107.7 . .
O1 C49 O2 123.7(8) . .
O1 C49 C48 117.3(8) . .
O2 C49 C48 119.0(8) . .
C48 C50 C51 107.5(5) . .
C48 C50 H50A 110.2 . .
C51 C50 H50A 110.2 . .
C48 C50 H50B 110.2 . .
C51 C50 H50B 110.2 . .
H50A C50 H50B 108.5 . .
C50 C51 C43 105.3(6) . .
C50 C51 H51A 110.7 . .
C43 C51 H51A 110.7 . .
C50 C51 H51B 110.7 . .
C43 C51 H51B 110.7 . .
H51A C51 H51B 108.8 . .
C53 C52 N6 109.9(5) . .
C53 C52 H52 125.0 . .
N6 C52 H52 125.0 . .
N7 C53 C52 106.4(5) . .
N7 C53 H53 126.8 . .
C52 C53 H53 126.8 . .
N6 C54 N7 112.2(5) . .
N6 C54 H54 123.9 . .
N7 C54 H54 123.9 . .
C56 C55 C57 119.4(6) . .
C56 C55 H55 120.3 . .
C57 C55 H55 120.3 . .
C60 C56 C55 120.0(5) . .
C60 C56 N7 121.0(5) . .
C55 C56 N7 118.8(5) . .
C58 C57 C55 121.9(5) . .
C58 C57 H57 119.0 . .
C55 C57 H57 119.0 . .
C57 C58 N8 122.4(5) . .
C57 C58 C59 116.4(5) . .
N8 C58 C59 121.3(6) . .
C60 C59 C58 121.9(6) . .
C60 C59 H59 119.1 . .
C58 C59 H59 119.1 . .
C59 C60 C56 120.3(5) . .
C59 C60 H60 119.9 . .
C56 C60 H60 119.8 . .
C66 C61 C62 120.5(6) . .
C66 C61 H61 119.7 . .
C62 C61 H61 119.7 . .
C63 C62 C61 119.5(6) . .
C63 C62 N8 121.7(6) . .
C61 C62 N8 118.7(5) . .
C62 C63 C64 119.6(6) . .
C62 C63 H63 120.2 . .
C64 C63 H63 120.2 . .
C63 C64 C65 122.8(6) . .
C63 C64 H64 118.6 . .
C65 C64 H64 118.6 . .
C64 C65 C66 116.9(6) . .
C64 C65 C67 122.5(5) . .
C66 C65 C67 120.7(6) . .
C61 C66 C65 120.6(6) . .
C61 C66 H66 119.7 . .
C65 C66 H66 119.7 . .
C68 C67 C71 116.2(6) . .
C68 C67 C65 123.0(6) . .
C71 C67 C65 120.7(6) . .
C69 C68 C67 119.3(7) . .
C69 C68 H68 120.3 . .
C67 C68 H68 120.3 . .
N10 C69 C68 123.9(8) . .
N10 C69 H69 118.1 . .
C68 C69 H69 118.1 . .
N10 C70 C71 125.4(7) . .
N10 C70 H70 117.3 . .
C71 C70 H70 117.3 . .
C70 C71 C67 119.0(7) . .
C70 C71 H71 120.5 . .
C67 C71 H71 120.5 . .
C74 C72 C73 119.6(6) . .
C74 C72 N8 121.1(6) . .
C73 C72 N8 119.3(5) . .
C76 C73 C72 119.8(6) . .
C76 C73 H73 120.1 . .
C72 C73 H73 120.1 . .
C72 C74 C75 120.5(6) . .
C72 C74 H74 119.8 . .
C75 C74 H74 119.8 . .
C77 C75 C74 121.8(6) . .
C77 C75 H75 119.1 . .
C74 C75 H75 119.1 . .
C73 C76 C77 120.3(6) . .
C73 C76 H76 119.8 . .
C77 C76 H76 119.8 . .
C75 C77 C76 117.8(6) . .
C75 C77 C78 120.4(6) . .
C76 C77 C78 121.8(6) . .
C82 C78 C77 127.7(6) . .
C82 C78 C79 113.6(6) . .
C77 C78 C79 118.2(6) . .
C80 C79 C78 118.4(8) . .
C80 C79 H79 120.8 . .
C78 C79 H79 120.8 . .
C79 C80 N9 120.9(10) . .
C79 C80 H80 119.6 . .
N9 C80 H80 119.6 . .
C81 N9 C80 117.8(8) . .
C81 N9 Cd1 124.4(6) . 1_656
C80 N9 Cd1 114.8(6) . 1_656
N9 C81 C82 122.8(8) . .
N9 C81 H81 118.6 . .
C82 C81 H81 118.6 . .
C78 C82 C81 125.0(7) . .
C78 C82 H82 117.5 . .
C81 C82 H82 117.5 . .
N6 Cd1 O6 91.59(19) . .
N6 Cd1 N9 172.9(2) . 1_454
O6 Cd1 N9 93.1(2) . 1_454
N6 Cd1 O3 84.7(2) . .
O6 Cd1 O3 169.04(15) . .
N9 Cd1 O3 89.8(2) 1_454 .
N6 Cd1 O9 88.95(18) . .
O6 Cd1 O9 87.43(19) . .
N9 Cd1 O9 85.9(2) 1_454 .
O3 Cd1 O9 82.22(19) . .
N6 Cd1 O5 86.87(19) . .
O6 Cd1 O5 53.88(15) . .
N9 Cd1 O5 100.2(2) 1_454 .
O3 Cd1 O5 135.86(17) . .
O9 Cd1 O5 140.88(19) . .
N6 Cd1 O4 95.4(2) . .
O6 Cd1 O4 137.62(17) . .
N9 Cd1 O4 84.7(2) 1_454 .
O3 Cd1 O4 53.19(17) . .
O9 Cd1 O4 134.3(2) . .
O5 Cd1 O4 84.79(16) . .
N6 Cd1 C41 88.68(18) . .
O6 Cd1 C41 26.98(15) . .
N9 Cd1 C41 97.9(2) 1_454 .
O3 Cd1 C41 162.22(17) . .
O9 Cd1 C41 114.19(19) . .
O5 Cd1 C41 26.90(16) . .
O4 Cd1 C41 111.35(17) . .
N6 Cd1 C42 90.2(2) . .
O6 Cd1 C42 164.65(16) . .
N9 Cd1 C42 86.7(2) 1_454 .
O3 Cd1 C42 26.13(16) . .
O9 Cd1 C42 107.8(2) . .
O5 Cd1 C42 111.05(16) . .
O4 Cd1 C42 27.07(18) . .
C41 Cd1 C42 137.93(17) . .
O1 Cd2 O8 166.4(2) 1_645 .
O1 Cd2 N2 100.2(3) 1_645 1_654
O8 Cd2 N2 86.1(2) . 1_654
O1 Cd2 N4 84.5(3) 1_645 .
O8 Cd2 N4 92.3(2) . .
N2 Cd2 N4 165.36(17) 1_654 .
O1 Cd2 O10 100.4(3) 1_645 .
O8 Cd2 O10 92.1(2) . .
N2 Cd2 O10 84.5(2) 1_654 .
N4 Cd2 O10 81.0(2) . .
O1 Cd2 O7 113.9(2) 1_645 .
O8 Cd2 O7 52.60(17) . .
N2 Cd2 O7 106.2(2) 1_654 .
N4 Cd2 O7 84.1(2) . .
O10 Cd2 O7 141.0(2) . .
C10 N1 C8 122.1(5) . .
C10 N1 C21 117.1(5) . .
C8 N1 C21 120.7(5) . .
C3 N2 C1 104.7(5) . .
C3 N2 Cd2 125.3(4) . 1_456
C1 N2 Cd2 129.8(4) . 1_456
C3 N3 C2 106.9(5) . .
C3 N3 C5 125.8(5) . .
C2 N3 C5 127.3(5) . .
C18 N4 C19 116.6(7) . .
C18 N4 Cd2 116.8(5) . .
C19 N4 Cd2 126.2(5) . .
C29 N5 C30 116.1(7) . .
C54 N6 C52 104.7(5) . .
C54 N6 Cd1 123.2(4) . .
C52 N6 Cd1 131.8(4) . .
C53 N7 C54 106.7(4) . .
C53 N7 C56 127.8(5) . .
C54 N7 C56 125.3(5) . .
C58 N8 C72 121.2(5) . .
C58 N8 C62 119.8(5) . .
C72 N8 C62 118.9(5) . .
C70 N10 C69 116.2(7) . .
C49 O1 Cd2 107.1(7) . 1_465
C42 O3 Cd1 95.2(5) . .
C42 O4 Cd1 90.6(3) . .
C41 O5 Cd1 91.1(3) . .
C41 O6 Cd1 94.6(4) . .
C32 O7 Cd2 85.8(4) . .
C32 O8 Cd2 99.5(5) . .
Cd1 O9 H9A 109.2 . .
Cd1 O9 H9B 109.5 . .
H9A O9 H9B 109.5 . .
Cd2 O10 H10A 109.4 . .
Cd2 O10 H10B 109.5 . .
H10A O10 H10B 109.5 . .
H11D O11 H11C 109.5 . .
H12A O12 H12C 109.5 . .
H13D O13 H13C 109.5 . .
H14A O14 H14B 109.5 . .
H15D O15 H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.337(9) .
C1 N2 1.386(9) .
C1 H1 0.9300 .
C2 N3 1.389(8) .
C2 H2 0.9300 .
C3 N2 1.287(7) .
C3 N3 1.359(8) .
C3 H3 0.9300 .
C4 C5 1.347(9) .
C4 C9 1.401(8) .
C4 H4 0.9300 .
C5 C6 1.398(9) .
C5 N3 1.425(7) .
C6 C7 1.378(8) .
C6 H6 0.9300 .
C7 C8 1.407(9) .
C7 H7 0.9300 .
C8 C9 1.371(9) .
C8 N1 1.408(7) .
C9 H9 0.9300 .
C10 C15 1.384(9) .
C10 N1 1.405(9) .
C10 C11 1.414(9) .
C11 C12 1.378(10) .
C11 H11 0.9300 .
C12 C13 1.416(9) .
C12 H12 0.9300 .
C13 C14 1.391(9) .
C13 C16 1.456(9) .
C14 C15 1.358(10) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.364(10) .
C16 C20 1.392(9) .
C17 C18 1.380(12) .
C17 H17 0.9300 .
C18 N4 1.281(9) .
C18 H18 0.9300 .
C19 C20 1.356(12) .
C19 N4 1.364(9) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C26 1.386(9) .
C21 C22 1.390(9) .
C21 N1 1.432(8) .
C22 C23 1.385(10) .
C22 H22 0.9300 .
C23 C24 1.398(9) .
C23 H23 0.9300 .
C24 C25 1.402(9) .
C24 C27 1.460(9) .
C25 C26 1.352(10) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.387(10) .
C27 C31 1.390(11) .
C28 C29 1.417(11) .
C28 H28 0.9300 .
C29 N5 1.317(12) .
C29 H29 0.9300 .
C30 N5 1.322(12) .
C30 C31 1.412(12) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 O7 1.235(9) .
C32 O8 1.255(7) .
C32 C33 1.562(10) .
C33 C34 1.474(11) .
C33 C35 1.524(11) .
C33 C38 1.568(10) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.492(11) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.500(10) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C41 1.529(9) .
C37 C38 1.559(9) .
C37 H37 0.9800 .
C38 C39 1.495(10) .
C38 C40 1.551(9) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 O5 1.245(7) .
C41 O6 1.252(7) .
C41 Cd1 2.751(6) .
C42 O3 1.220(7) .
C42 O4 1.255(9) .
C42 C43 1.519(9) .
C42 Cd1 2.758(7) .
C43 C51 1.533(8) .
C43 C44 1.567(11) .
C43 C45 1.581(8) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C46 1.524(14) .
C45 C47 1.530(13) .
C45 C48 1.553(8) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 C50 1.516(10) .
C48 C49 1.532(10) .
C48 H48 0.9800 .
C49 O1 1.236(12) .
C49 O2 1.273(12) .
C50 C51 1.516(10) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.369(9) .
C52 N6 1.383(8) .
C52 H52 0.9300 .
C53 N7 1.352(8) .
C53 H53 0.9300 .
C54 N6 1.309(7) .
C54 N7 1.369(7) .
C54 H54 0.9300 .
C55 C56 1.388(9) .
C55 C57 1.390(8) .
C55 H55 0.9300 .
C56 C60 1.368(8) .
C56 N7 1.432(7) .
C57 C58 1.386(9) .
C57 H57 0.9300 .
C58 N8 1.404(7) .
C58 C59 1.416(9) .
C59 C60 1.367(8) .
C59 H59 0.9300 .
C60 H60 0.9300 .
C61 C66 1.379(9) .
C61 C62 1.393(10) .
C61 H61 0.9300 .
C62 C63 1.370(9) .
C62 N8 1.430(8) .
C63 C64 1.372(9) .
C63 H63 0.9300 .
C64 C65 1.388(9) .
C64 H64 0.9300 .
C65 C66 1.403(8) .
C65 C67 1.480(9) .
C66 H66 0.9300 .
C67 C68 1.386(10) .
C67 C71 1.387(9) .
C68 C69 1.379(11) .
C68 H68 0.9300 .
C69 N10 1.335(11) .
C69 H69 0.9300 .
C70 N10 1.284(11) .
C70 C71 1.383(10) .
C70 H70 0.9300 .
C71 H71 0.9300 .
C72 C74 1.370(9) .
C72 C73 1.395(9) .
C72 N8 1.425(8) .
C73 C76 1.381(10) .
C73 H73 0.9300 .
C74 C75 1.375(9) .
C74 H74 0.9300 .
C75 C77 1.371(9) .
C75 H75 0.9300 .
C76 C77 1.420(9) .
C76 H76 0.9300 .
C77 C78 1.473(8) .
C78 C82 1.315(10) .
C78 C79 1.493(11) .
C79 C80 1.377(14) .
C79 H79 0.9300 .
C80 N9 1.421(13) .
C80 H80 0.9300 .
N9 C81 1.243(10) .
N9 Cd1 2.357(6) 1_656
C81 C82 1.388(12) .
C81 H81 0.9300 .
C82 H82 0.9300 .
Cd1 N6 2.302(5) .
Cd1 O6 2.350(5) .
Cd1 N9 2.357(6) 1_454
Cd1 O3 2.365(6) .
Cd1 O9 2.390(5) .
Cd1 O5 2.430(5) .
Cd1 O4 2.443(5) .
Cd2 O1 2.206(7) 1_645
Cd2 O8 2.290(5) .
Cd2 N2 2.294(5) 1_654
Cd2 N4 2.369(6) .
Cd2 O10 2.476(5) .
Cd2 O7 2.590(5) .
N2 Cd2 2.294(5) 1_456
O1 Cd2 2.206(7) 1_465
O9 H9A 0.8500 .
O9 H9B 0.8500 .
O10 H10A 0.8499 .
O10 H10B 0.8500 .
O11 H11D 0.8500 .
O11 H11C 0.8501 .
O12 H12A 0.8498 .
O12 H12C 0.8497 .
O13 H13D 0.8501 .
O13 H13C 0.8500 .
O14 H14A 0.8500 .
O14 H14B 0.8501 .
O15 H15D 0.8500 .
O15 H15C 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
N2 C1 C2 N3 -1.9(8) . .
C9 C4 C5 C6 1.6(9) . .
C9 C4 C5 N3 -177.1(5) . .
C4 C5 C6 C7 -1.5(9) . .
N3 C5 C6 C7 177.2(5) . .
C5 C6 C7 C8 1.4(9) . .
C6 C7 C8 C9 -1.3(9) . .
C6 C7 C8 N1 -176.7(6) . .
C7 C8 C9 C4 1.4(9) . .
N1 C8 C9 C4 176.7(5) . .
C5 C4 C9 C8 -1.6(9) . .
C15 C10 C11 C12 -1.0(10) . .
N1 C10 C11 C12 178.7(6) . .
C10 C11 C12 C13 1.1(10) . .
C11 C12 C13 C14 -0.9(9) . .
C11 C12 C13 C16 -178.4(6) . .
C12 C13 C14 C15 0.6(9) . .
C16 C13 C14 C15 178.1(6) . .
C13 C14 C15 C10 -0.6(10) . .
N1 C10 C15 C14 -179.0(6) . .
C11 C10 C15 C14 0.7(10) . .
C14 C13 C16 C17 142.7(8) . .
C12 C13 C16 C17 -39.9(10) . .
C14 C13 C16 C20 -34.4(10) . .
C12 C13 C16 C20 142.9(7) . .
C20 C16 C17 C18 -4.5(12) . .
C13 C16 C17 C18 178.3(8) . .
C16 C17 C18 N4 -1.3(15) . .
N4 C19 C20 C16 0.9(13) . .
C17 C16 C20 C19 4.5(12) . .
C13 C16 C20 C19 -178.1(7) . .
C26 C21 C22 C23 0.3(11) . .
N1 C21 C22 C23 -178.3(6) . .
C21 C22 C23 C24 0.1(11) . .
C22 C23 C24 C25 -0.7(10) . .
C22 C23 C24 C27 -179.2(6) . .
C23 C24 C25 C26 1.0(10) . .
C27 C24 C25 C26 179.5(6) . .
C24 C25 C26 C21 -0.7(11) . .
C22 C21 C26 C25 0.0(10) . .
N1 C21 C26 C25 178.6(6) . .
C23 C24 C27 C28 8.3(10) . .
C25 C24 C27 C28 -170.1(7) . .
C23 C24 C27 C31 -169.6(7) . .
C25 C24 C27 C31 12.0(10) . .
C31 C27 C28 C29 -4.0(11) . .
C24 C27 C28 C29 177.9(7) . .
C27 C28 C29 N5 1.5(13) . .
C28 C27 C31 C30 3.6(12) . .
C24 C27 C31 C30 -178.4(7) . .
N5 C30 C31 C27 -0.6(15) . .
O7 C32 C33 C34 -31.9(12) . .
O8 C32 C33 C34 147.3(9) . .
O7 C32 C33 C35 -150.4(8) . .
O8 C32 C33 C35 28.9(10) . .
O7 C32 C33 C38 93.7(9) . .
O8 C32 C33 C38 -87.1(9) . .
C34 C33 C35 C36 105.3(8) . .
C32 C33 C35 C36 -134.7(6) . .
C38 C33 C35 C36 -15.4(7) . .
C33 C35 C36 C37 -11.0(8) . .
C35 C36 C37 C41 159.6(6) . .
C35 C36 C37 C38 33.5(7) . .
C36 C37 C38 C39 -160.4(6) . .
C41 C37 C38 C39 73.5(7) . .
C36 C37 C38 C40 76.9(7) . .
C41 C37 C38 C40 -49.2(7) . .
C36 C37 C38 C33 -41.8(6) . .
C41 C37 C38 C33 -167.9(5) . .
C34 C33 C38 C39 35.8(10) . .
C35 C33 C38 C39 151.5(6) . .
C32 C33 C38 C39 -87.2(7) . .
C34 C33 C38 C40 161.8(8) . .
C35 C33 C38 C40 -82.5(7) . .
C32 C33 C38 C40 38.9(7) . .
C34 C33 C38 C37 -81.6(8) . .
C35 C33 C38 C37 34.1(6) . .
C32 C33 C38 C37 155.4(5) . .
C36 C37 C41 O5 159.1(6) . .
C38 C37 C41 O5 -79.9(7) . .
C36 C37 C41 O6 -21.4(8) . .
C38 C37 C41 O6 99.6(7) . .
C36 C37 C41 Cd1 -86(11) . .
C38 C37 C41 Cd1 35(11) . .
O3 C42 C43 C51 152.0(7) . .
O4 C42 C43 C51 -28.2(9) . .
Cd1 C42 C43 C51 25(23) . .
O3 C42 C43 C44 -86.7(8) . .
O4 C42 C43 C44 93.1(8) . .
Cd1 C42 C43 C44 146(22) . .
O3 C42 C43 C45 34.6(10) . .
O4 C42 C43 C45 -145.6(7) . .
Cd1 C42 C43 C45 -93(22) . .
C42 C43 C45 C46 46.4(7) . .
C51 C43 C45 C46 -76.9(6) . .
C44 C43 C45 C46 165.3(5) . .
C42 C43 C45 C47 -77.0(10) . .
C51 C43 C45 C47 159.8(8) . .
C44 C43 C45 C47 41.9(9) . .
C42 C43 C45 C48 163.4(6) . .
C51 C43 C45 C48 40.2(7) . .
C44 C43 C45 C48 -77.7(7) . .
C46 C45 C48 C50 86.6(7) . .
C47 C45 C48 C50 -153.6(8) . .
C43 C45 C48 C50 -30.3(8) . .
C46 C45 C48 C49 -40.4(9) . .
C47 C45 C48 C49 79.4(10) . .
C43 C45 C48 C49 -157.4(7) . .
C50 C48 C49 O1 166.6(8) . .
C45 C48 C49 O1 -71.6(10) . .
C50 C48 C49 O2 -11.3(11) . .
C45 C48 C49 O2 110.5(8) . .
C49 C48 C50 C51 132.9(7) . .
C45 C48 C50 C51 9.1(9) . .
C48 C50 C51 C43 17.0(8) . .
C42 C43 C51 C50 -160.0(6) . .
C44 C43 C51 C50 81.6(7) . .
C45 C43 C51 C50 -35.8(7) . .
N6 C52 C53 N7 0.4(7) . .
C57 C55 C56 C60 -0.1(9) . .
C57 C55 C56 N7 175.1(5) . .
C56 C55 C57 C58 -1.2(9) . .
C55 C57 C58 N8 -178.4(6) . .
C55 C57 C58 C59 2.8(9) . .
C57 C58 C59 C60 -3.1(9) . .
N8 C58 C59 C60 178.0(6) . .
C58 C59 C60 C56 1.9(9) . .
C55 C56 C60 C59 -0.2(9) . .
N7 C56 C60 C59 -175.4(5) . .
C66 C61 C62 C63 -1.7(11) . .
C66 C61 C62 N8 -177.6(6) . .
C61 C62 C63 C64 1.7(11) . .
N8 C62 C63 C64 177.6(7) . .
C62 C63 C64 C65 0.6(12) . .
C63 C64 C65 C66 -3.0(10) . .
C63 C64 C65 C67 177.2(6) . .
C62 C61 C66 C65 -0.8(11) . .
C64 C65 C66 C61 3.0(10) . .
C67 C65 C66 C61 -177.2(6) . .
C64 C65 C67 C68 156.2(7) . .
C66 C65 C67 C68 -23.6(9) . .
C64 C65 C67 C71 -26.3(9) . .
C66 C65 C67 C71 153.9(6) . .
C71 C67 C68 C69 -0.3(10) . .
C65 C67 C68 C69 177.3(7) . .
C67 C68 C69 N10 -0.3(12) . .
N10 C70 C71 C67 -0.1(11) . .
C68 C67 C71 C70 0.5(9) . .
C65 C67 C71 C70 -177.2(6) . .
C74 C72 C73 C76 -1.8(11) . .
N8 C72 C73 C76 177.8(7) . .
C73 C72 C74 C75 -0.7(11) . .
N8 C72 C74 C75 179.7(6) . .
C72 C74 C75 C77 1.9(11) . .
C72 C73 C76 C77 3.1(11) . .
C74 C75 C77 C76 -0.6(11) . .
C74 C75 C77 C78 178.2(7) . .
C73 C76 C77 C75 -1.9(11) . .
C73 C76 C77 C78 179.3(7) . .
C75 C77 C78 C82 163.6(9) . .
C76 C77 C78 C82 -17.6(12) . .
C75 C77 C78 C79 -26.0(10) . .
C76 C77 C78 C79 152.8(8) . .
C82 C78 C79 C80 -5.6(15) . .
C77 C78 C79 C80 -177.3(10) . .
C78 C79 C80 N9 -2.8(18) . .
C79 C80 N9 C81 12.6(18) . .
C79 C80 N9 Cd1 173.9(10) . 1_656
C80 N9 C81 C82 -13.5(18) . .
Cd1 N9 C81 C82 -172.8(9) 1_656 .
C77 C78 C82 C81 176.2(10) . .
C79 C78 C82 C81 5.4(15) . .
N9 C81 C82 C78 5(2) . .
O5 C41 Cd1 N6 85.7(4) . .
O6 C41 Cd1 N6 -96.1(4) . .
C37 C41 Cd1 N6 -30(11) . .
O5 C41 Cd1 O6 -178.2(6) . .
C37 C41 Cd1 O6 66(11) . .
O5 C41 Cd1 N9 -97.0(4) . 1_454
O6 C41 Cd1 N9 81.2(4) . 1_454
C37 C41 Cd1 N9 147(11) . 1_454
O5 C41 Cd1 O3 17.8(8) . .
O6 C41 Cd1 O3 -164.0(6) . .
C37 C41 Cd1 O3 -98(11) . .
O5 C41 Cd1 O9 173.9(4) . .
O6 C41 Cd1 O9 -7.9(4) . .
C37 C41 Cd1 O9 58(11) . .
O6 C41 Cd1 O5 178.2(6) . .
C37 C41 Cd1 O5 -116(11) . .
O5 C41 Cd1 O4 -9.6(5) . .
O6 C41 Cd1 O4 168.6(4) . .
C37 C41 Cd1 O4 -125(11) . .
O5 C41 Cd1 C42 -3.2(5) . .
O6 C41 Cd1 C42 175.0(4) . .
C37 C41 Cd1 C42 -119(11) . .
O3 C42 Cd1 N6 77.3(5) . .
O4 C42 Cd1 N6 -101.5(5) . .
C43 C42 Cd1 N6 -155(22) . .
O3 C42 Cd1 O6 174.2(7) . .
O4 C42 Cd1 O6 -4.5(11) . .
C43 C42 Cd1 O6 -58(23) . .
O3 C42 Cd1 N9 -96.4(5) . 1_454
O4 C42 Cd1 N9 84.9(5) . 1_454
C43 C42 Cd1 N9 31(22) . 1_454
O4 C42 Cd1 O3 -178.8(8) . .
C43 C42 Cd1 O3 128(23) . .
O3 C42 Cd1 O9 -11.7(5) . .
O4 C42 Cd1 O9 169.5(5) . .
C43 C42 Cd1 O9 116(22) . .
O3 C42 Cd1 O5 164.0(5) . .
O4 C42 Cd1 O5 -14.7(5) . .
C43 C42 Cd1 O5 -68(22) . .
O3 C42 Cd1 O4 178.8(8) . .
C43 C42 Cd1 O4 -53(22) . .
O3 C42 Cd1 C41 165.6(4) . .
O4 C42 Cd1 C41 -13.2(6) . .
C43 C42 Cd1 C41 -67(22) . .
C15 C10 N1 C8 -136.3(6) . .
C11 C10 N1 C8 44.0(9) . .
C15 C10 N1 C21 42.1(9) . .
C11 C10 N1 C21 -137.6(6) . .
C9 C8 N1 C10 25.3(9) . .
C7 C8 N1 C10 -159.4(6) . .
C9 C8 N1 C21 -153.0(6) . .
C7 C8 N1 C21 22.4(8) . .
C26 C21 N1 C10 62.0(8) . .
C22 C21 N1 C10 -119.5(7) . .
C26 C21 N1 C8 -119.7(7) . .
C22 C21 N1 C8 58.9(9) . .
N3 C3 N2 C1 -0.9(7) . .
N3 C3 N2 Cd2 -176.7(4) . 1_456
C2 C1 N2 C3 1.8(8) . .
C2 C1 N2 Cd2 177.3(4) . 1_456
N2 C3 N3 C2 -0.2(7) . .
N2 C3 N3 C5 -178.6(5) . .
C1 C2 N3 C3 1.3(7) . .
C1 C2 N3 C5 179.6(6) . .
C4 C5 N3 C3 142.8(6) . .
C6 C5 N3 C3 -36.0(8) . .
C4 C5 N3 C2 -35.3(9) . .
C6 C5 N3 C2 146.0(6) . .
C17 C18 N4 C19 6.8(13) . .
C17 C18 N4 Cd2 -166.4(7) . .
C20 C19 N4 C18 -6.7(12) . .
C20 C19 N4 Cd2 165.9(6) . .
O1 Cd2 N4 C18 -60.9(7) 1_645 .
O8 Cd2 N4 C18 105.9(6) . .
N2 Cd2 N4 C18 -170.6(7) 1_654 .
O10 Cd2 N4 C18 -162.3(7) . .
O7 Cd2 N4 C18 53.9(6) . .
O1 Cd2 N4 C19 126.6(7) 1_645 .
O8 Cd2 N4 C19 -66.6(6) . .
N2 Cd2 N4 C19 16.9(12) 1_654 .
O10 Cd2 N4 C19 25.2(6) . .
O7 Cd2 N4 C19 -118.7(6) . .
C28 C29 N5 C30 1.6(14) . .
C31 C30 N5 C29 -2.1(15) . .
N7 C54 N6 C52 -1.1(7) . .
N7 C54 N6 Cd1 -175.5(4) . .
C53 C52 N6 C54 0.4(7) . .
C53 C52 N6 Cd1 174.1(4) . .
O6 Cd1 N6 C54 106.2(5) . .
N9 Cd1 N6 C54 -25.0(19) 1_454 .
O3 Cd1 N6 C54 -63.5(5) . .
O9 Cd1 N6 C54 18.8(5) . .
O5 Cd1 N6 C54 159.9(5) . .
O4 Cd1 N6 C54 -115.6(5) . .
C41 Cd1 N6 C54 133.0(5) . .
C42 Cd1 N6 C54 -89.0(5) . .
O6 Cd1 N6 C52 -66.5(5) . .
N9 Cd1 N6 C52 162.3(15) 1_454 .
O3 Cd1 N6 C52 123.8(5) . .
O9 Cd1 N6 C52 -153.9(6) . .
O5 Cd1 N6 C52 -12.8(5) . .
O4 Cd1 N6 C52 71.6(5) . .
C41 Cd1 N6 C52 -39.7(5) . .
C42 Cd1 N6 C52 98.2(5) . .
C52 C53 N7 C54 -1.0(7) . .
C52 C53 N7 C56 -176.3(6) . .
N6 C54 N7 C53 1.4(7) . .
N6 C54 N7 C56 176.8(5) . .
C60 C56 N7 C53 -150.2(6) . .
C55 C56 N7 C53 34.6(8) . .
C60 C56 N7 C54 35.3(8) . .
C55 C56 N7 C54 -139.9(6) . .
C57 C58 N8 C72 -30.0(9) . .
C59 C58 N8 C72 148.8(6) . .
C57 C58 N8 C62 154.9(6) . .
C59 C58 N8 C62 -26.4(9) . .
C74 C72 N8 C58 -43.5(10) . .
C73 C72 N8 C58 136.9(7) . .
C74 C72 N8 C62 131.6(7) . .
C73 C72 N8 C62 -48.0(9) . .
C63 C62 N8 C58 -51.1(10) . .
C61 C62 N8 C58 124.8(7) . .
C63 C62 N8 C72 133.7(7) . .
C61 C62 N8 C72 -50.5(9) . .
C71 C70 N10 C69 -0.4(11) . .
C68 C69 N10 C70 0.6(12) . .
O2 C49 O1 Cd2 -10.6(10) . 1_465
C48 C49 O1 Cd2 171.6(5) . 1_465
O4 C42 O3 Cd1 1.3(8) . .
C43 C42 O3 Cd1 -179.0(6) . .
N6 Cd1 O3 C42 -101.6(5) . .
O6 Cd1 O3 C42 -171.9(9) . .
N9 Cd1 O3 C42 82.8(5) 1_454 .
O9 Cd1 O3 C42 168.8(5) . .
O5 Cd1 O3 C42 -21.7(6) . .
O4 Cd1 O3 C42 -0.7(5) . .
C41 Cd1 O3 C42 -33.1(9) . .
O3 C42 O4 Cd1 -1.2(8) . .
C43 C42 O4 Cd1 179.0(6) . .
N6 Cd1 O4 C42 79.9(5) . .
O6 Cd1 O4 C42 178.2(4) . .
N9 Cd1 O4 C42 -93.0(5) 1_454 .
O3 Cd1 O4 C42 0.7(4) . .
O9 Cd1 O4 C42 -14.0(6) . .
O5 Cd1 O4 C42 166.2(5) . .
C41 Cd1 O4 C42 170.6(5) . .
O6 C41 O5 Cd1 -1.8(6) . .
C37 C41 O5 Cd1 177.7(5) . .
N6 Cd1 O5 C41 -93.3(4) . .
O6 Cd1 O5 C41 1.0(4) . .
N9 Cd1 O5 C41 87.4(4) 1_454 .
O3 Cd1 O5 C41 -172.3(4) . .
O9 Cd1 O5 C41 -8.8(6) . .
O4 Cd1 O5 C41 171.0(4) . .
C42 Cd1 O5 C41 177.7(4) . .
O5 C41 O6 Cd1 1.8(6) . .
C37 C41 O6 Cd1 -177.7(5) . .
N6 Cd1 O6 C41 84.0(4) . .
N9 Cd1 O6 C41 -101.4(4) 1_454 .
O3 Cd1 O6 C41 153.7(10) . .
O9 Cd1 O6 C41 172.8(4) . .
O5 Cd1 O6 C41 -1.0(4) . .
O4 Cd1 O6 C41 -15.9(5) . .
C42 Cd1 O6 C41 -12.8(10) . .
O8 C32 O7 Cd2 -1.6(8) . .
C33 C32 O7 Cd2 177.6(7) . .
O1 Cd2 O7 C32 179.7(5) 1_645 .
O8 Cd2 O7 C32 0.9(5) . .
N2 Cd2 O7 C32 -71.0(6) 1_654 .
N4 Cd2 O7 C32 98.4(5) . .
O10 Cd2 O7 C32 30.6(7) . .
O7 C32 O8 Cd2 1.8(10) . .
C33 C32 O8 Cd2 -177.4(6) . .
O1 Cd2 O8 C32 -5.7(14) 1_645 .
N2 Cd2 O8 C32 112.9(5) 1_654 .
N4 Cd2 O8 C32 -81.7(5) . .
O10 Cd2 O8 C32 -162.7(5) . .
O7 Cd2 O8 C32 -0.9(5) . .
