#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001447.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_4001447
loop_
_publ_author_name
'Zhang, Jian'
'Yao, Yuan-Gen'
'Bu, Xianhui'
_publ_section_title
;
 Comparative Study of Homochiral and Racemic Chiral Metal-Organic
 Frameworks Built from Camphoric Acid
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5083
_journal_paper_doi               10.1021/cm071689a
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C76 H86 Cd4 N6 O16'
_chemical_formula_weight         1789.11
_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                 102.786(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.8494(7)
_cell_length_b                   10.8373(4)
_cell_length_c                   19.0705(7)
_cell_measurement_reflns_used    7743
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.88
_cell_measurement_theta_min      2.22
_cell_volume                     3799.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21175
_diffrn_reflns_theta_full        22.06
_diffrn_reflns_theta_max         22.06
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  .8500
_exptl_absorpt_correction_T_min  .8200
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .11
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         8415
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0295P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                6693
_reflns_number_total             8415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm071689a-file008.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4001447
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
Cd1 Cd -0.30794(3) -0.55794(5) 1.24473(3) 0.04068(19) Uani 1 1 d .
Cd2 Cd -0.30750(3) 0.55671(5) 0.77980(3) 0.03805(18) Uani 1 1 d .
Cd3 Cd -0.19668(3) -0.82607(5) 1.19363(3) 0.03980(18) Uani 1 1 d .
Cd4 Cd -0.19760(3) 0.28780(5) 0.73103(3) 0.04021(19) Uani 1 1 d .
O1 O -0.6348(3) -0.9795(7) 1.1275(3) 0.0593(19) Uani 1 1 d .
O2 O 0.1310(3) 0.6968(7) 0.8951(3) 0.0616(19) Uani 1 1 d .
O5 O -0.3096(3) -0.9075(6) 1.1225(3) 0.063(2) Uani 1 1 d .
O6 O -0.0776(3) 0.2598(6) 0.7252(3) 0.0538(18) Uani 1 1 d .
O7 O -0.6610(4) 0.1108(6) 0.6877(3) 0.063(2) Uani 1 1 d .
O8 O -0.1916(3) 0.4595(6) 0.8037(3) 0.0525(17) Uani 1 1 d .
O9 O -0.1999(3) 0.6357(6) 0.8536(3) 0.064(2) Uani 1 1 d .
O10 O -0.1524(4) 0.1224(5) 0.6706(3) 0.0505(18) Uani 1 1 d .
O11 O -0.5751(3) -0.0229(7) 0.7386(3) 0.062(2) Uani 1 1 d .
O14 O -0.6177(3) -0.8012(7) 1.1829(3) 0.073(2) Uani 1 1 d .
O15 O -0.3134(3) -0.7307(6) 1.1743(3) 0.0465(16) Uani 1 1 d .
O20 O -0.3174(5) 0.2551(11) 0.6869(6) 0.165(5) Uani 1 1 d .
O21 O -0.3730(8) 0.4245(11) 0.7069(5) 0.202(9) Uani 1 1 d .
O25 O 0.1885(4) -0.0767(11) 0.7413(5) 0.155(5) Uani 1 1 d .
O26 O 0.1090(5) -0.2168(8) 0.7249(4) 0.101(3) Uani 1 1 d .
O30 O 0.1278(3) 0.5207(6) 0.8414(3) 0.067(2) Uani 1 1 d .
N1 N -0.2139(4) 0.1663(7) 0.8247(3) 0.0407(18) Uani 1 1 d .
N2 N -0.2994(4) -0.4341(8) 1.1494(4) 0.049(2) Uani 1 1 d .
N3 N -0.1952(4) 1.0451(7) 0.2919(4) 0.0438(19) Uani 1 1 d .
N4 N -0.2016(5) 0.4204(7) 0.6305(4) 0.046(2) Uani 1 1 d .
N5 N -0.2934(5) 1.3165(7) 0.3495(4) 0.055(2) Uani 1 1 d .
N6 N -0.3033(4) 0.6877(7) 0.6852(4) 0.0415(19) Uani 1 1 d .
C1 C -0.0894(5) 0.1662(10) 0.6869(4) 0.041(2) Uani 1 1 d .
C2 C -0.3452(5) -0.8171(10) 1.1312(4) 0.036(2) Uani 1 1 d .
C3 C -0.2642(6) 0.5169(11) 0.5228(5) 0.076(4) Uani 1 1 d .
H3A H -0.3067 0.5230 0.4872 0.091 Uiso 1 1 calc R
C4 C -0.3059(6) -0.3131(10) 1.1545(5) 0.070(3) Uani 1 1 d .
H4A H -0.3219 -0.2811 1.1936 0.084 Uiso 1 1 calc R
C5 C -0.4700(6) -1.0258(10) 1.0967(5) 0.077(4) Uani 1 1 d .
H5A H -0.5022 -1.0767 1.1168 0.115 Uiso 1 1 calc R
H5B H -0.4210 -1.0553 1.1125 0.115 Uiso 1 1 calc R
H5C H -0.4838 -1.0291 1.0452 0.115 Uiso 1 1 calc R
C6 C -0.0387(6) 0.7453(9) 0.8989(5) 0.075(3) Uani 1 1 d .
H6A H -0.0027 0.7965 0.8848 0.112 Uiso 1 1 calc R
H6B H -0.0322 0.7471 0.9502 0.112 Uiso 1 1 calc R
H6C H -0.0864 0.7754 0.8770 0.112 Uiso 1 1 calc R
C7 C -0.2269(6) 1.2174(11) 0.4536(5) 0.068(3) Uani 1 1 d .
H7A H -0.1828 1.2105 0.4868 0.082 Uiso 1 1 calc R
C8 C -0.2837(7) 1.1442(9) 0.4605(5) 0.057(3) Uani 1 1 d .
C9 C -0.1428(5) 0.5738(9) 0.5734(5) 0.062(3) Uani 1 1 d .
H9A H -0.1013 0.6203 0.5735 0.075 Uiso 1 1 calc R
C10 C -0.3096(6) 0.8692(9) 0.5801(5) 0.050(3) Uani 1 1 d .
C11 C -0.5513(4) -0.8356(11) 1.0912(4) 0.051(3) Uani 1 1 d .
H11A H -0.5688 -0.8690 1.0427 0.061 Uiso 1 1 calc R
C12 C -0.2511(6) 0.8598(9) 0.6361(5) 0.057(3) Uani 1 1 d .
H12B H -0.2123 0.9143 0.6402 0.068 Uiso 1 1 calc R
C13 C -0.2375(6) 0.8646(9) 0.3418(5) 0.058(3) Uani 1 1 d .
H13A H -0.2729 0.8037 0.3371 0.070 Uiso 1 1 calc R
C14 C -0.2133(5) 0.0428(11) 0.8161(4) 0.066(3) Uani 1 1 d .
H14A H -0.2020 0.0114 0.7745 0.079 Uiso 1 1 calc R
C15 C -0.2495(5) 0.1311(9) 0.9354(5) 0.051(3) Uani 1 1 d .
H15A H -0.2613 0.1656 0.9760 0.061 Uiso 1 1 calc R
C16 C -0.2334(7) 1.3003(11) 0.3989(5) 0.080(4) Uani 1 1 d .
H16A H -0.1931 1.3483 0.3963 0.096 Uiso 1 1 calc R
C17 C -0.1277(6) 0.9549(11) 0.4005(5) 0.066(3) Uani 1 1 d .
H17A H -0.0861 0.9574 0.4373 0.079 Uiso 1 1 calc R
C18 C -0.2787(6) -0.4772(9) 1.0925(5) 0.067(3) Uani 1 1 d .
H18A H -0.2741 -0.5621 1.0882 0.080 Uiso 1 1 calc R
C19 C -0.3172(6) 0.9640(9) 0.5229(5) 0.060(3) Uani 1 1 d .
H19A H -0.3582 0.9587 0.4855 0.072 Uiso 1 1 calc R
C20 C -0.1386(6) 1.0410(9) 0.3466(5) 0.059(3) Uani 1 1 d .
H20A H -0.1031 1.1015 0.3488 0.070 Uiso 1 1 calc R
C21 C 0.0412(4) 0.5512(10) 0.9152(4) 0.051(3) Uani 1 1 d .
C22 C -0.4565(4) -0.8919(10) 1.2035(4) 0.057(3) Uani 1 1 d .
H22A H -0.4883 -0.9477 1.2208 0.085 Uiso 1 1 calc R
H22B H -0.4628 -0.8100 1.2204 0.085 Uiso 1 1 calc R
H22C H -0.4070 -0.9174 1.2209 0.085 Uiso 1 1 calc R
C23 C -0.4246(4) -0.8023(8) 1.0917(4) 0.035(2) Uani 1 1 d .
C24 C -0.2685(5) -0.2763(9) 1.0441(4) 0.043(2) Uani 1 1 d .
C26 C -0.2748(6) 1.0491(11) 0.5201(5) 0.066(3) Uani 1 1 d .
H26A H -0.2340 1.0556 0.5575 0.079 Uiso 1 1 calc R
C27 C -0.1438(6) 0.4855(9) 0.6275(5) 0.057(3) Uani 1 1 d .
H27A H -0.1015 0.4728 0.6625 0.068 Uiso 1 1 calc R
C28 C -0.2479(5) 0.0041(8) 0.9274(4) 0.038(2) Uani 1 1 d .
C29 C -0.3654(6) 0.7849(11) 0.5779(5) 0.069(3) Uani 1 1 d .
H29A H -0.4059 0.7866 0.5398 0.082 Uiso 1 1 calc R
C30 C -0.1690(6) 0.7733(11) 0.4583(5) 0.064(3) Uani 1 1 d .
H30A H -0.1291 0.7835 0.4965 0.076 Uiso 1 1 calc R
C31 C -0.2284(6) -0.0382(9) 0.8657(5) 0.061(3) Uani 1 1 d .
H31A H -0.2256 -0.1227 0.8580 0.073 Uiso 1 1 calc R
C32 C -0.4746(5) -0.8927(8) 1.1217(4) 0.040(2) Uani 1 1 d .
C33 C -0.0306(5) 0.6118(8) 0.8741(4) 0.039(3) Uani 1 1 d .
C34 C -0.2611(6) 0.4352(10) 0.5777(5) 0.060(3) Uani 1 1 d .
H34A H -0.3020 0.3877 0.5786 0.072 Uiso 1 1 calc R
C35 C -0.2435(5) 0.9576(10) 0.2897(5) 0.060(3) Uani 1 1 d .
H35A H -0.2840 0.9570 0.2516 0.072 Uiso 1 1 calc R
C36 C -0.2635(5) -0.4023(9) 1.0391(5) 0.056(3) Uani 1 1 d .
H36A H -0.2498 -0.4373 0.9996 0.067 Uiso 1 1 calc R
C37 C -0.2112(6) 0.6821(12) 0.4600(5) 0.067(3) Uani 1 1 d .
H37A H -0.2492 0.6718 0.4201 0.080 Uiso 1 1 calc R
C38 C -0.2544(4) -0.1942(10) 0.9868(4) 0.049(2) Uani 1 1 d .
H38A H -0.2390 -0.2319 0.9490 0.058 Uiso 1 1 calc R
C39 C -0.2613(4) -0.0741(10) 0.9838(4) 0.042(2) Uani 1 1 d .
H39A H -0.2763 -0.0359 1.0217 0.050 Uiso 1 1 calc R
C41 C -0.5973(6) 0.0701(12) 0.6995(5) 0.056(3) Uani 1 1 d .
C42 C -0.5705(6) 0.2850(12) 0.6435(8) 0.160(7) Uani 1 1 d .
H42A H -0.6081 0.2907 0.5996 0.193 Uiso 1 1 calc R
H42B H -0.5892 0.3191 0.6828 0.193 Uiso 1 1 calc R
C43 C -0.5064(6) 0.3491(12) 0.6358(8) 0.131(5) Uani 1 1 d .
H43A H -0.4973 0.4183 0.6689 0.157 Uiso 1 1 calc R
H43B H -0.5126 0.3805 0.5872 0.157 Uiso 1 1 calc R
C44 C -0.4631(7) 0.2103(15) 0.7723(5) 0.164(9) Uani 1 1 d .
H44A H -0.4886 0.2872 0.7708 0.246 Uiso 1 1 calc R
H44B H -0.4126 0.2228 0.7942 0.246 Uiso 1 1 calc R
H44C H -0.4835 0.1515 0.8000 0.246 Uiso 1 1 calc R
C45 C -0.4318(7) 0.0313(13) 0.6939(8) 0.164(7) Uani 1 1 d .
H45A H -0.4382 0.0069 0.6444 0.245 Uiso 1 1 calc R
H45B H -0.4536 -0.0292 0.7193 0.245 Uiso 1 1 calc R
H45C H -0.3808 0.0375 0.7152 0.245 Uiso 1 1 calc R
C46 C -0.3758(7) 0.3298(18) 0.6875(6) 0.096(5) Uani 1 1 d .
C47 C -0.5443(6) 0.1363(11) 0.6606(5) 0.086(4) Uani 1 1 d .
H47A H -0.5440 0.0937 0.6153 0.103 Uiso 1 1 calc R
C48 C -0.4701(7) 0.1630(14) 0.6982(6) 0.094(4) Uani 1 1 d .
C49 C -0.4377(6) 0.2521(10) 0.6536(5) 0.066(3) Uani 1 1 d .
C50 C -0.0086(6) 0.2067(12) 0.6060(7) 0.141(6) Uani 1 1 d .
H50A H -0.0509 0.2295 0.5703 0.212 Uiso 1 1 calc R
H50B H 0.0272 0.1719 0.5830 0.212 Uiso 1 1 calc R
H50C H 0.0111 0.2784 0.6329 0.212 Uiso 1 1 calc R
C51 C -0.0497(6) 0.0027(14) 0.6138(6) 0.123(6) Uani 1 1 d .
H51A H -0.0720 0.0275 0.5650 0.148 Uiso 1 1 calc R
H51B H -0.0850 -0.0451 0.6324 0.148 Uiso 1 1 calc R
C52 C 0.0209(6) -0.0811(14) 0.6133(6) 0.121(5) Uani 1 1 d .
H52A H 0.0127 -0.1667 0.6241 0.145 Uiso 1 1 calc R
H52B H 0.0351 -0.0762 0.5675 0.145 Uiso 1 1 calc R
C53 C 0.0875(6) 0.1699(12) 0.7515(7) 0.125(5) Uani 1 1 d .
H53A H 0.1264 0.1356 0.7874 0.187 Uiso 1 1 calc R
H53B H 0.0601 0.2266 0.7738 0.187 Uiso 1 1 calc R
H53C H 0.1073 0.2127 0.7161 0.187 Uiso 1 1 calc R
C54 C 0.1297(6) -0.1112(11) 0.7172(5) 0.058(3) Uani 1 1 d .
C55 C 0.0112(6) -0.0024(11) 0.7730(5) 0.095(4) Uani 1 1 d .
H55A H 0.0524 -0.0278 0.8094 0.143 Uiso 1 1 calc R
H55B H -0.0163 -0.0737 0.7532 0.143 Uiso 1 1 calc R
H55C H -0.0191 0.0513 0.7939 0.143 Uiso 1 1 calc R
C56 C -0.0300(6) 0.1103(10) 0.6574(5) 0.059(3) Uani 1 1 d .
C57 C 0.0751(5) -0.0234(8) 0.6710(5) 0.050(3) Uani 1 1 d .
H57A H 0.1041 0.0300 0.6467 0.060 Uiso 1 1 calc R
C58 C 0.0369(5) 0.0646(10) 0.7147(5) 0.052(3) Uani 1 1 d .
C60 C -0.0361(5) 0.6074(9) 0.7937(4) 0.059(3) Uani 1 1 d .
H60A H -0.0001 0.6610 0.7814 0.089 Uiso 1 1 calc R
H60B H -0.0837 0.6338 0.7690 0.089 Uiso 1 1 calc R
H60C H -0.0279 0.5244 0.7796 0.089 Uiso 1 1 calc R
C61 C -0.1632(4) 0.5392(9) 0.8493(4) 0.034(2) Uani 1 1 d .
C62 C 0.0588(4) 0.5779(10) 0.9958(4) 0.093(4) Uani 1 1 d .
H62A H 0.0694 0.6641 1.0036 0.140 Uiso 1 1 calc R
H62B H 0.1003 0.5302 1.0189 0.140 Uiso 1 1 calc R
H62C H 0.0178 0.5563 1.0155 0.140 Uiso 1 1 calc R
C63 C 0.1048(5) 0.5892(10) 0.8829(5) 0.048(3) Uani 1 1 d .
C64 C -0.0574(6) 0.3975(12) 0.8995(6) 0.090(4) Uani 1 1 d .
H64A H -0.0660 0.3551 0.9417 0.108 Uiso 1 1 calc R
H64B H -0.0805 0.3505 0.8573 0.108 Uiso 1 1 calc R
C65 C 0.0230(5) 0.4068(9) 0.9035(5) 0.069(3) Uani 1 1 d .
H65A H 0.0348 0.3776 0.8594 0.083 Uiso 1 1 calc R
H65B H 0.0502 0.3587 0.9435 0.083 Uiso 1 1 calc R
C67 C -0.4257(4) -0.8215(9) 1.0117(4) 0.065(3) Uani 1 1 d .
H67A H -0.4044 -0.9000 1.0052 0.098 Uiso 1 1 calc R
H67B H -0.3985 -0.7570 0.9953 0.098 Uiso 1 1 calc R
H67C H -0.4751 -0.8196 0.9844 0.098 Uiso 1 1 calc R
C68 C -0.6063(5) -0.8750(11) 1.1364(5) 0.047(3) Uani 1 1 d .
C69 C -0.4586(4) -0.6746(8) 1.1009(5) 0.047(2) Uani 1 1 d .
H69A H -0.4423 -0.6446 1.1498 0.056 Uiso 1 1 calc R
H69B H -0.4459 -0.6146 1.0681 0.056 Uiso 1 1 calc R
C70 C -0.5406(5) -0.6986(10) 1.0835(5) 0.062(3) Uani 1 1 d .
H70A H -0.5635 -0.6533 1.1164 0.075 Uiso 1 1 calc R
H70B H -0.5621 -0.6722 1.0348 0.075 Uiso 1 1 calc R
C72 C -0.2498(5) 0.7672(9) 0.6876(4) 0.049(3) Uani 1 1 d .
H72A H -0.2091 0.7614 0.7253 0.058 Uiso 1 1 calc R
C74 C -0.1801(6) 0.8632(9) 0.3992(5) 0.049(3) Uani 1 1 d .
C75 C -0.3477(6) 1.1644(12) 0.4107(5) 0.082(4) Uani 1 1 d .
H75A H -0.3888 1.1187 0.4130 0.098 Uiso 1 1 calc R
C76 C -0.2334(5) 0.2061(9) 0.8824(4) 0.046(3) Uani 1 1 d .
H76A H -0.2368 0.2910 0.8881 0.055 Uiso 1 1 calc R
C77 C -0.3513(7) 1.2527(10) 0.3566(5) 0.077(4) Uani 1 1 d .
H77A H -0.3956 1.2671 0.3248 0.092 Uiso 1 1 calc R
C80 C -0.2063(6) 0.5898(9) 0.5192(5) 0.058(3) Uani 1 1 d .
C81 C -0.4346(8) 0.2074(14) 0.5775(7) 0.178(7) Uani 1 1 d .
H81A H -0.3957 0.1492 0.5807 0.267 Uiso 1 1 calc R
H81B H -0.4265 0.2766 0.5488 0.267 Uiso 1 1 calc R
H81C H -0.4799 0.1685 0.5555 0.267 Uiso 1 1 calc R
C82 C -0.2899(6) -0.2325(9) 1.1042(5) 0.069(3) Uani 1 1 d .
H82A H -0.2935 -0.1479 1.1108 0.083 Uiso 1 1 calc R
C83 C -0.3608(6) 0.6968(10) 0.6328(5) 0.065(3) Uani 1 1 d .
H83A H -0.3998 0.6438 0.6318 0.078 Uiso 1 1 calc R
C125 C -0.0892(4) 0.5255(9) 0.8955(4) 0.042(2) Uani 1 1 d .
H12A H -0.0924 0.5483 0.9444 0.051 Uiso 1 1 calc 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
O25 Cd1 O15 84.7(4) 2_547 .
O25 Cd1 N2 84.4(3) 2_547 .
O15 Cd1 N2 90.9(3) . .
O25 Cd1 O11 165.0(3) 2_547 2_447
O15 Cd1 O11 107.0(2) . 2_447
N2 Cd1 O11 104.3(3) . 2_447
O25 Cd1 N5 85.5(3) 2_547 1_536
O15 Cd1 N5 90.4(2) . 1_536
N2 Cd1 N5 169.6(3) . 1_536
O11 Cd1 N5 85.1(3) 2_447 1_536
O25 Cd1 O7 111.7(4) 2_547 2_447
O15 Cd1 O7 163.5(2) . 2_447
N2 Cd1 O7 92.8(3) . 2_447
O11 Cd1 O7 56.5(2) 2_447 2_447
N5 Cd1 O7 88.9(2) 1_536 2_447
O25 Cd1 C41 138.8(4) 2_547 2_447
O15 Cd1 C41 135.4(3) . 2_447
N2 Cd1 C41 100.5(3) . 2_447
O11 Cd1 C41 28.5(3) 2_447 2_447
N5 Cd1 C41 85.7(3) 1_536 2_447
O7 Cd1 C41 28.1(3) 2_447 2_447
O21 Cd2 O14 109.7(5) . 2_467
O21 Cd2 O1 94.6(3) . 2_467
O14 Cd2 O1 56.8(2) 2_467 2_467
O21 Cd2 N6 91.0(4) . .
O14 Cd2 N6 87.7(2) 2_467 .
O1 Cd2 N6 143.8(2) 2_467 .
O21 Cd2 O9 155.5(5) . .
O14 Cd2 O9 94.5(2) 2_467 .
O1 Cd2 O9 95.4(2) 2_467 .
N6 Cd2 O9 94.0(3) . .
O21 Cd2 O8 101.4(5) . .
O14 Cd2 O8 146.7(2) 2_467 .
O1 Cd2 O8 110.3(2) 2_467 .
N6 Cd2 O8 103.5(2) . .
O9 Cd2 O8 54.1(2) . .
O21 Cd2 C68 103.5(4) . 2_467
O14 Cd2 C68 28.3(3) 2_467 2_467
O1 Cd2 C68 28.4(2) 2_467 2_467
N6 Cd2 C68 115.8(3) . 2_467
O9 Cd2 C68 95.8(2) . 2_467
O8 Cd2 C68 132.4(3) . 2_467
O21 Cd2 C61 128.4(5) . .
O14 Cd2 C61 120.2(3) 2_467 .
O1 Cd2 C61 101.7(2) 2_467 .
N6 Cd2 C61 102.5(3) . .
O9 Cd2 C61 27.3(2) . .
O8 Cd2 C61 27.1(2) . .
C68 Cd2 C61 113.9(3) 2_467 .
O30 Cd3 O2 55.8(2) 2_537 2_537
O30 Cd3 O26 101.4(3) 2_537 2_547
O2 Cd3 O26 91.0(2) 2_537 2_547
O30 Cd3 N3 83.9(2) 2_537 1_536
O2 Cd3 N3 137.4(3) 2_537 1_536
O26 Cd3 N3 83.5(3) 2_547 1_536
O30 Cd3 O15 146.1(2) 2_537 .
O2 Cd3 O15 117.6(2) 2_537 .
O26 Cd3 O15 112.2(3) 2_547 .
N3 Cd3 O15 103.3(2) 1_536 .
O30 Cd3 O5 93.2(2) 2_537 .
O2 Cd3 O5 100.1(2) 2_537 .
O26 Cd3 O5 164.9(3) 2_547 .
N3 Cd3 O5 94.9(3) 1_536 .
O15 Cd3 O5 53.5(2) . .
O30 Cd3 C63 27.5(2) 2_537 2_537
O2 Cd3 C63 28.4(2) 2_537 2_537
O26 Cd3 C63 95.1(3) 2_547 2_537
N3 Cd3 C63 109.9(3) 1_536 2_537
O15 Cd3 C63 138.9(2) . 2_537
O5 Cd3 C63 99.5(2) . 2_537
O20 Cd4 N1 84.5(3) . .
O20 Cd4 O8 105.2(4) . .
N1 Cd4 O8 89.5(3) . .
O20 Cd4 O6 150.6(4) . .
N1 Cd4 O6 105.3(2) . .
O8 Cd4 O6 102.5(2) . .
O20 Cd4 N4 86.8(3) . .
N1 Cd4 N4 170.6(3) . .
O8 Cd4 N4 89.2(2) . .
O6 Cd4 N4 84.1(2) . .
O20 Cd4 O10 97.8(4) . .
N1 Cd4 O10 93.9(2) . .
O8 Cd4 O10 156.9(2) . .
O6 Cd4 O10 54.5(2) . .
N4 Cd4 O10 90.9(2) . .
O20 Cd4 C1 124.5(4) . .
N1 Cd4 C1 101.6(3) . .
O8 Cd4 C1 129.6(3) . .
O6 Cd4 C1 27.1(3) . .
N4 Cd4 C1 86.3(3) . .
O10 Cd4 C1 27.5(2) . .
C68 O1 Cd2 90.2(6) . 2_437
C63 O2 Cd3 91.1(5) . 2_567
C2 O5 Cd3 94.2(5) . .
C1 O6 Cd4 94.9(6) . .
C41 O7 Cd1 88.5(6) . 2_457
C61 O8 Cd4 157.7(6) . .
C61 O8 Cd2 93.5(5) . .
Cd4 O8 Cd2 108.7(2) . .
C61 O9 Cd2 94.1(5) . .
C1 O10 Cd4 90.9(5) . .
C41 O11 Cd1 90.6(6) . 2_457
C68 O14 Cd2 90.3(6) . 2_437
C2 O15 Cd1 155.8(6) . .
C2 O15 Cd3 93.8(5) . .
Cd1 O15 Cd3 110.1(2) . .
C46 O20 Cd4 130.1(11) . .
C46 O21 Cd2 144.5(16) . .
C54 O25 Cd1 158.5(7) . 2_557
C54 O26 Cd3 110.8(8) . 2_557
C63 O30 Cd3 93.0(6) . 2_567
C76 N1 C14 116.2(8) . .
C76 N1 Cd4 125.2(7) . .
C14 N1 Cd4 117.9(6) . .
C18 N2 C4 117.5(8) . .
C18 N2 Cd1 122.0(7) . .
C4 N2 Cd1 119.8(6) . .
C35 N3 C20 115.9(8) . .
C35 N3 Cd3 121.6(6) . 1_574
C20 N3 Cd3 121.3(6) . 1_574
C27 N4 C34 117.9(8) . .
C27 N4 Cd4 118.8(6) . .
C34 N4 Cd4 123.3(7) . .
C16 N5 C77 117.1(9) . .
C16 N5 Cd1 126.7(7) . 1_574
C77 N5 Cd1 116.1(7) . 1_574
C83 N6 C72 118.4(8) . .
C83 N6 Cd2 118.5(7) . .
C72 N6 Cd2 122.2(6) . .
O6 C1 O10 119.6(8) . .
O6 C1 C56 120.2(10) . .
O10 C1 C56 120.2(10) . .
O6 C1 Cd4 58.0(4) . .
O10 C1 Cd4 61.6(4) . .
C56 C1 Cd4 174.0(7) . .
O5 C2 O15 118.3(8) . .
O5 C2 C23 121.7(8) . .
O15 C2 C23 120.0(9) . .
C34 C3 C80 121.2(10) . .
C34 C3 H3A 119.4 . .
C80 C3 H3A 119.4 . .
N2 C4 C82 122.5(8) . .
N2 C4 H4A 118.7 . .
C82 C4 H4A 118.7 . .
C32 C5 H5A 109.5 . .
C32 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C32 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C33 C6 H6A 109.5 . .
C33 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C33 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C16 C7 C8 121.3(11) . .
C16 C7 H7A 119.4 . .
C8 C7 H7A 119.4 . .
C7 C8 C75 115.3(9) . .
C7 C8 C26 120.7(10) . .
C75 C8 C26 124.1(11) . .
C80 C9 C27 118.3(9) . .
C80 C9 H9A 120.9 . .
C27 C9 H9A 120.9 . .
C12 C10 C29 116.9(9) . .
C12 C10 C19 124.1(10) . .
C29 C10 C19 119.0(10) . .
C70 C11 C68 116.5(9) . .
C70 C11 C32 107.1(7) . .
C68 C11 C32 111.2(7) . .
C70 C11 H11A 107.2 . .
C68 C11 H11A 107.2 . .
C32 C11 H11A 107.2 . .
C10 C12 C72 119.3(10) . .
C10 C12 H12B 120.3 . .
C72 C12 H12B 120.3 . .
C74 C13 C35 120.3(10) . .
C74 C13 H13A 119.9 . .
C35 C13 H13A 119.9 . .
N1 C14 C31 123.0(8) . .
N1 C14 H14A 118.5 . .
C31 C14 H14A 118.5 . .
C76 C15 C28 119.3(9) . .
C76 C15 H15A 120.3 . .
C28 C15 H15A 120.3 . .
N5 C16 C7 123.7(12) . .
N5 C16 H16A 118.2 . .
C7 C16 H16A 118.2 . .
C20 C17 C74 118.9(10) . .
C20 C17 H17A 120.6 . .
C74 C17 H17A 120.6 . .
N2 C18 C36 123.1(10) . .
N2 C18 H18A 118.4 . .
C36 C18 H18A 118.4 . .
C26 C19 C10 126.5(11) . .
C26 C19 H19A 116.8 . .
C10 C19 H19A 116.8 . .
N3 C20 C17 125.3(10) . .
N3 C20 H20A 117.4 . .
C17 C20 H20A 117.4 . .
C63 C21 C62 109.9(7) . .
C63 C21 C33 111.0(7) . .
C62 C21 C33 113.5(7) . .
C63 C21 C65 111.8(8) . .
C62 C21 C65 108.4(8) . .
C33 C21 C65 101.9(7) . .
C32 C22 H22A 109.5 . .
C32 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C32 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C2 C23 C67 105.8(6) . .
C2 C23 C69 114.9(7) . .
C67 C23 C69 108.6(7) . .
C2 C23 C32 111.1(7) . .
C67 C23 C32 113.9(7) . .
C69 C23 C32 102.8(6) . .
C36 C24 C82 115.9(9) . .
C36 C24 C38 121.4(9) . .
C82 C24 C38 122.7(9) . .
C19 C26 C8 125.3(11) . .
C19 C26 H26A 117.3 . .
C8 C26 H26A 117.3 . .
N4 C27 C9 122.9(9) . .
N4 C27 H27A 118.5 . .
C9 C27 H27A 118.5 . .
C15 C28 C31 116.0(9) . .
C15 C28 C39 119.5(9) . .
C31 C28 C39 124.4(9) . .
C10 C29 C83 120.3(9) . .
C10 C29 H29A 119.9 . .
C83 C29 H29A 119.9 . .
C37 C30 C74 123.4(10) . .
C37 C30 H30A 118.3 . .
C74 C30 H30A 118.3 . .
C14 C31 C28 120.7(9) . .
C14 C31 H31A 119.7 . .
C28 C31 H31A 119.7 . .
C22 C32 C5 108.1(7) . .
C22 C32 C23 111.0(7) . .
C5 C32 C23 113.5(7) . .
C22 C32 C11 111.0(7) . .
C5 C32 C11 111.7(8) . .
C23 C32 C11 101.5(7) . .
C60 C33 C6 110.6(8) . .
C60 C33 C21 110.8(7) . .
C6 C33 C21 112.2(8) . .
C60 C33 C125 110.5(7) . .
C6 C33 C125 110.9(7) . .
C21 C33 C125 101.6(7) . .
N4 C34 C3 122.8(10) . .
N4 C34 H34A 118.6 . .
C3 C34 H34A 118.6 . .
N3 C35 C13 123.4(9) . .
N3 C35 H35A 118.3 . .
C13 C35 H35A 118.3 . .
C24 C36 C18 120.3(9) . .
C24 C36 H36A 119.9 . .
C18 C36 H36A 119.9 . .
C30 C37 C80 127.1(11) . .
C30 C37 H37A 116.4 . .
C80 C37 H37A 116.4 . .
C39 C38 C24 126.8(8) . .
C39 C38 H38A 116.6 . .
C24 C38 H38A 116.6 . .
C38 C39 C28 126.0(8) . .
C38 C39 H39A 117.0 . .
C28 C39 H39A 117.0 . .
O7 C41 O11 124.3(9) . .
O7 C41 C47 116.6(11) . .
O11 C41 C47 119.1(11) . .
O7 C41 Cd1 63.5(5) . 2_457
O11 C41 Cd1 60.9(5) . 2_457
C47 C41 Cd1 174.4(7) . 2_457
C43 C42 C47 105.3(9) . .
C43 C42 H42A 110.7 . .
C47 C42 H42A 110.7 . .
C43 C42 H42B 110.7 . .
C47 C42 H42B 110.7 . .
H42A C42 H42B 108.8 . .
C42 C43 C49 108.3(10) . .
C42 C43 H43A 110.0 . .
C49 C43 H43A 110.0 . .
C42 C43 H43B 110.0 . .
C49 C43 H43B 110.0 . .
H43A C43 H43B 108.4 . .
C48 C44 H44A 109.5 . .
C48 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C48 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C48 C45 H45A 109.5 . .
C48 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C48 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O21 C46 O20 125.7(14) . .
O21 C46 C49 131.5(19) . .
O20 C46 C49 102.7(16) . .
C48 C47 C41 120.6(9) . .
C48 C47 C42 96.5(9) . .
C41 C47 C42 109.9(10) . .
C48 C47 H47A 109.6 . .
C41 C47 H47A 109.6 . .
C42 C47 H47A 109.6 . .
C47 C48 C44 114.3(10) . .
C47 C48 C49 108.4(9) . .
C44 C48 C49 110.9(11) . .
C47 C48 C45 101.0(12) . .
C44 C48 C45 114.1(11) . .
C49 C48 C45 107.4(10) . .
C46 C49 C48 120.1(10) . .
C46 C49 C81 113.7(10) . .
C48 C49 C81 115.8(10) . .
C46 C49 C43 103.8(11) . .
C48 C49 C43 97.3(9) . .
C81 C49 C43 101.5(10) . .
C56 C50 H50A 109.5 . .
C56 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C56 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C56 C51 C52 110.6(10) . .
C56 C51 H51A 109.5 . .
C52 C51 H51A 109.5 . .
C56 C51 H51B 109.5 . .
C52 C51 H51B 109.5 . .
H51A C51 H51B 108.1 . .
C57 C52 C51 101.3(9) . .
C57 C52 H52A 111.5 . .
C51 C52 H52A 111.5 . .
C57 C52 H52B 111.5 . .
C51 C52 H52B 111.5 . .
H52A C52 H52B 109.3 . .
C58 C53 H53A 109.5 . .
C58 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C58 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O25 C54 O26 123.6(13) . .
O25 C54 C57 119.2(13) . .
O26 C54 C57 117.2(10) . .
C58 C55 H55A 109.5 . .
C58 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C58 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C51 C56 C1 115.5(10) . .
C51 C56 C50 104.6(9) . .
C1 C56 C50 106.7(8) . .
C51 C56 C58 102.4(9) . .
C1 C56 C58 115.1(7) . .
C50 C56 C58 112.1(9) . .
C52 C57 C54 115.9(9) . .
C52 C57 C58 109.7(8) . .
C54 C57 C58 114.1(7) . .
C52 C57 H57A 105.4 . .
C54 C57 H57A 105.4 . .
C58 C57 H57A 105.4 . .
C55 C58 C57 111.5(8) . .
C55 C58 C53 106.8(9) . .
C57 C58 C53 112.6(8) . .
C55 C58 C56 109.4(8) . .
C57 C58 C56 102.7(7) . .
C53 C58 C56 113.9(9) . .
C33 C60 H60A 109.5 . .
C33 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C33 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O8 C61 O9 117.2(8) . .
O8 C61 C125 122.8(9) . .
O9 C61 C125 120.0(8) . .
O8 C61 Cd2 59.4(4) . .
O9 C61 Cd2 58.6(4) . .
C125 C61 Cd2 172.2(5) . .
C21 C62 H62A 109.5 . .
C21 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C21 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O30 C63 O2 119.5(9) . .
O30 C63 C21 121.2(9) . .
O2 C63 C21 119.1(9) . .
O30 C63 Cd3 59.4(5) . 2_567
O2 C63 Cd3 60.5(5) . 2_567
C21 C63 Cd3 169.0(6) . 2_567
C65 C64 C125 109.0(9) . .
C65 C64 H64A 109.9 . .
C125 C64 H64A 109.9 . .
C65 C64 H64B 109.9 . .
C125 C64 H64B 109.9 . .
H64A C64 H64B 108.3 . .
C64 C65 C21 104.7(9) . .
C64 C65 H65A 110.8 . .
C21 C65 H65A 110.8 . .
C64 C65 H65B 110.8 . .
C21 C65 H65B 110.8 . .
H65A C65 H65B 108.9 . .
C23 C67 H67A 109.5 . .
C23 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C23 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
O14 C68 O1 122.7(8) . .
O14 C68 C11 117.5(10) . .
O1 C68 C11 119.7(10) . .
O14 C68 Cd2 61.4(5) . 2_437
O1 C68 Cd2 61.4(5) . 2_437
C11 C68 Cd2 176.3(6) . 2_437
C70 C69 C23 104.3(8) . .
C70 C69 H69A 110.9 . .
C23 C69 H69A 110.9 . .
C70 C69 H69B 110.9 . .
C23 C69 H69B 110.9 . .
H69A C69 H69B 108.9 . .
C11 C70 C69 107.2(8) . .
C11 C70 H70A 110.3 . .
C69 C70 H70A 110.3 . .
C11 C70 H70B 110.3 . .
C69 C70 H70B 110.3 . .
H70A C70 H70B 108.5 . .
N6 C72 C12 123.3(9) . .
N6 C72 H72A 118.3 . .
C12 C72 H72A 118.3 . .
C13 C74 C17 116.1(9) . .
C13 C74 C30 125.3(11) . .
C17 C74 C30 118.6(10) . .
C8 C75 C77 120.8(10) . .
C8 C75 H75A 119.6 . .
C77 C75 H75A 119.6 . .
N1 C76 C15 124.7(9) . .
N1 C76 H76A 117.7 . .
C15 C76 H76A 117.7 . .
N5 C77 C75 121.7(10) . .
N5 C77 H77A 119.1 . .
C75 C77 H77A 119.1 . .
C3 C80 C9 116.9(9) . .
C3 C80 C37 120.7(10) . .
C9 C80 C37 122.4(10) . .
C49 C81 H81A 109.5 . .
C49 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C49 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C4 C82 C24 120.6(9) . .
C4 C82 H82A 119.7 . .
C24 C82 H82A 119.7 . .
N6 C83 C29 121.6(10) . .
N6 C83 H83A 119.2 . .
C29 C83 H83A 119.2 . .
C61 C125 C64 115.7(9) . .
C61 C125 C33 114.1(7) . .
C64 C125 C33 105.5(7) . .
C61 C125 H12A 107.0 . .
C64 C125 H12A 107.0 . .
C33 C125 H12A 107.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O25 2.217(8) 2_547
Cd1 O15 2.293(6) .
Cd1 N2 2.294(7) .
Cd1 O11 2.327(6) 2_447
Cd1 N5 2.383(7) 1_536
Cd1 O7 2.383(6) 2_447
Cd1 C41 2.663(9) 2_447
Cd2 O21 2.180(8) .
Cd2 O14 2.304(6) 2_467
Cd2 O1 2.305(5) 2_467
Cd2 N6 2.311(7) .
Cd2 O9 2.359(6) .
Cd2 O8 2.377(6) .
Cd2 C68 2.625(9) 2_467
Cd2 C61 2.756(8) .
Cd3 O30 2.296(6) 2_537
Cd3 O2 2.319(5) 2_537
Cd3 O26 2.326(8) 2_547
Cd3 N3 2.333(7) 1_536
Cd3 O15 2.384(6) .
Cd3 O5 2.423(6) .
Cd3 C63 2.663(9) 2_537
Cd4 O20 2.256(10) .
Cd4 N1 2.294(7) .
Cd4 O8 2.308(6) .
Cd4 O6 2.310(6) .
Cd4 N4 2.383(7) .
Cd4 O10 2.388(6) .
Cd4 C1 2.713(8) .
O1 C68 1.250(11) .
O1 Cd2 2.305(5) 2_437
O2 C63 1.268(10) .
O2 Cd3 2.319(5) 2_567
O5 C2 1.220(10) .
O6 C1 1.241(11) .
O7 C41 1.253(11) .
O7 Cd1 2.383(6) 2_457
O8 C61 1.258(10) .
O9 C61 1.265(10) .
O10 C1 1.252(10) .
O11 C41 1.269(12) .
O11 Cd1 2.327(6) 2_457
O14 C68 1.246(11) .
O14 Cd2 2.304(6) 2_437
O15 C2 1.301(10) .
O20 C46 1.369(18) .
O21 C46 1.09(2) .
O25 C54 1.163(11) .
O25 Cd1 2.217(8) 2_557
O26 C54 1.229(12) .
O26 Cd3 2.326(8) 2_557
O30 C63 1.233(10) .
O30 Cd3 2.296(6) 2_567
N1 C76 1.307(9) .
N1 C14 1.349(12) .
N2 C18 1.316(10) .
N2 C4 1.323(12) .
N3 C35 1.309(11) .
N3 C20 1.318(10) .
N3 Cd3 2.333(7) 1_574
N4 C27 1.311(11) .
N4 C34 1.341(10) .
N5 C16 1.314(11) .
N5 C77 1.324(12) .
N5 Cd1 2.383(7) 1_574
N6 C83 1.306(10) .
N6 C72 1.319(10) .
C1 C56 1.490(12) .
C2 C23 1.528(10) .
C3 C34 1.361(13) .
C3 C80 1.363(13) .
C3 H3A 0.9300 .
C4 C82 1.380(12) .
C4 H4A 0.9300 .
C5 C32 1.528(12) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C33 1.540(12) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C16 1.362(13) .
C7 C8 1.363(13) .
C7 H7A 0.9300 .
C8 C75 1.378(12) .
C8 C26 1.515(13) .
C9 C80 1.408(12) .
C9 C27 1.411(12) .
C9 H9A 0.9300 .
C10 C12 1.359(12) .
C10 C29 1.386(13) .
C10 C19 1.482(13) .
C11 C70 1.510(14) .
C11 C68 1.548(11) .
C11 C32 1.562(11) .
C11 H11A 0.9800 .
C12 C72 1.400(12) .
C12 H12B 0.9300 .
C13 C74 1.358(12) .
C13 C35 1.402(12) .
C13 H13A 0.9300 .
C14 C31 1.367(12) .
C14 H14A 0.9300 .
C15 C76 1.382(12) .
C15 C28 1.386(11) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C20 1.369(13) .
C17 C74 1.398(13) .
C17 H17A 0.9300 .
C18 C36 1.382(12) .
C18 H18A 0.9300 .
C19 C26 1.229(13) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C63 1.520(12) .
C21 C62 1.526(10) .
C21 C33 1.553(11) .
C21 C65 1.607(14) .
C22 C32 1.521(10) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C67 1.535(9) .
C23 C69 1.552(12) .
C23 C32 1.554(11) .
C24 C36 1.373(11) .
C24 C82 1.381(11) .
C24 C38 1.478(11) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 C31 1.386(11) .
C28 C39 1.435(11) .
C29 C83 1.406(13) .
C29 H29A 0.9300 .
C30 C37 1.272(13) .
C30 C74 1.471(13) .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
C33 C60 1.514(10) .
C33 C125 1.569(11) .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
C37 C80 1.496(13) .
C37 H37A 0.9300 .
C38 C39 1.308(8) .
C38 H38A 0.9300 .
C39 H39A 0.9300 .
C41 C47 1.546(12) .
C41 Cd1 2.663(9) 2_457
C42 C43 1.429(14) .
C42 C47 1.696(16) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C49 1.644(15) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C48 1.482(15) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C48 1.610(18) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 C49 1.468(15) .
C47 C48 1.453(13) .
C47 H47A 0.9800 .
C48 C49 1.502(14) .
C49 C81 1.543(14) .
C50 C56 1.545(13) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 C56 1.432(15) .
C51 C52 1.613(14) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C57 1.465(13) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C58 1.552(13) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 C57 1.529(13) .
C55 C58 1.495(12) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 C58 1.554(12) .
C57 C58 1.546(12) .
C57 H57A 0.9800 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 C125 1.483(10) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C63 Cd3 2.663(9) 2_567
C64 C65 1.504(13) .
C64 C125 1.507(14) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 Cd2 2.625(9) 2_437
C69 C70 1.528(11) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C72 H72A 0.9300 .
C75 C77 1.397(13) .
C75 H75A 0.9300 .
C76 H76A 0.9300 .
C77 H77A 0.9300 .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C82 H82A 0.9300 .
C83 H83A 0.9300 .
C125 H12A 0.9800 .
