#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:35:19 +0100 (vie 25 de mar de 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014826.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_7014826
loop_
_publ_author_name
'Zhang, Wei Hong'
'Dong, Zhe'
'Wang, Yao Yu'
'Hou, Lei'
'Jin, Jun Cheng'
'Huang, Wen Huan'
'Shi, Qi Zhen'
_publ_section_title
;
 Synthesis, structural diversity and fluorescent characterisation of a
 series of d10 metal--organic frameworks (MOFs): reaction conditions,
 secondary ligand and metal effects
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2509
_journal_paper_doi               10.1039/c0dt01206h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C67 H84 Cd3 N4 O14'
_chemical_formula_sum            'C67 H84 Cd3 N4 O14'
_chemical_formula_weight         1506.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                94.6770(10)
_cell_angle_beta                 103.5900(10)
_cell_angle_gamma                114.4180(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0525(7)
_cell_length_b                   13.6256(8)
_cell_length_c                   22.0015(13)
_cell_measurement_reflns_used    3100
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.490
_cell_measurement_theta_min      2.278
_cell_volume                     3132.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15883
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.8636
_exptl_absorpt_correction_T_min  0.8378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         10969
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0408
_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)+(0.0549P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                7679
_reflns_number_total             10969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01206H.TXT
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014826
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.83860(3) 0.58644(3) 0.552759(16) 0.03006(10) Uani 1 1 d . . .
Cd2 Cd 0.98124(3) 0.68314(3) 0.778678(16) 0.03087(10) Uani 1 1 d . . .
Cd3 Cd 0.18067(4) 0.77122(3) 1.002988(18) 0.04486(12) Uani 1 1 d . . .
N1 N 0.6848(3) 0.4253(3) 0.57098(18) 0.0350(9) Uani 1 1 d . . .
N2 N -0.0079(4) -0.2459(3) 0.5390(2) 0.0435(10) Uani 1 1 d . . .
N3 N 0.7975(4) 0.5268(3) 0.78159(18) 0.0357(9) Uani 1 1 d . . .
N4 N 0.1624(4) -0.1609(3) 0.77679(18) 0.0344(9) Uani 1 1 d . . .
O1 O 0.9900(3) 0.5372(3) 0.59962(15) 0.0546(10) Uani 1 1 d . . .
H1WA H 1.0364 0.5260 0.5824 0.066 Uiso 1 1 d R . .
H1WB H 1.0137 0.5476 0.6377 0.066 Uiso 1 1 d R . .
O2 O 0.7476(3) 0.6884(3) 0.58797(15) 0.0363(8) Uani 1 1 d . . .
O3 O 0.8784(3) 0.6761(2) 0.67174(14) 0.0337(7) Uani 1 1 d . . .
O4 O 0.3086(3) 0.4609(3) 0.55195(15) 0.0436(8) Uani 1 1 d . . .
O5 O 0.1471(3) 0.4992(3) 0.54231(14) 0.0395(8) Uani 1 1 d . . .
O6 O 0.9260(3) 0.7933(3) 0.83224(16) 0.0472(9) Uani 1 1 d . . .
O7 O 1.0357(4) 0.7616(3) 0.91452(17) 0.0587(11) Uani 1 1 d . . .
O8 O 0.3533(4) 0.8506(3) 0.97090(19) 0.0592(10) Uani 1 1 d . . .
O9 O 0.3982(4) 0.7782(4) 1.05348(18) 0.0649(11) Uani 1 1 d . . .
O10 O 0.1115(4) 0.5927(3) 0.95221(16) 0.0564(10) Uani 1 1 d . . .
H10 H 0.1102 0.5973 0.9160 0.068 Uiso 1 1 d R . .
O11 O 0.1112(4) 0.7115(3) 1.08786(17) 0.0585(10) Uani 1 1 d U . .
O12 O 0.2050(4) 0.8878(3) 1.0946(2) 0.0755(12) Uani 1 1 d U . .
O13 O -0.1068(3) 0.3921(3) 1.16887(14) 0.0383(8) Uani 1 1 d . . .
O14 O -0.0711(3) 0.4277(3) 1.27125(15) 0.0447(9) Uani 1 1 d . . .
C1 C 0.8018(4) 0.7133(3) 0.6474(2) 0.0306(11) Uani 1 1 d . . .
C2 C 0.7824(4) 0.7929(4) 0.6897(2) 0.0375(12) Uani 1 1 d . . .
H2A H 0.8459 0.8663 0.6908 0.045 Uiso 1 1 calc R . .
H2B H 0.8010 0.7792 0.7326 0.045 Uiso 1 1 calc R . .
C3 C 0.6527(4) 0.7942(3) 0.6739(2) 0.0299(10) Uani 1 1 d . . .
C4 C 0.5425(4) 0.6792(4) 0.6633(2) 0.0319(11) Uani 1 1 d . . .
H4A H 0.5579 0.6469 0.7002 0.038 Uiso 1 1 calc R . .
H4B H 0.5390 0.6327 0.6264 0.038 Uiso 1 1 calc R . .
C5 C 0.4138(4) 0.6833(4) 0.6528(2) 0.0319(11) Uani 1 1 d . . .
C6 C 0.4221(5) 0.7581(4) 0.7124(2) 0.0438(13) Uani 1 1 d . . .
H6A H 0.3416 0.7615 0.7069 0.053 Uiso 1 1 calc R . .
H6B H 0.4379 0.7270 0.7498 0.053 Uiso 1 1 calc R . .
C7 C 0.5287(5) 0.8733(4) 0.7224(2) 0.0434(13) Uani 1 1 d . . .
H7 H 0.5329 0.9196 0.7602 0.052 Uiso 1 1 calc R . .
C8 C 0.6557(4) 0.8676(4) 0.7318(2) 0.0376(12) Uani 1 1 d . . .
H8A H 0.6737 0.8386 0.7698 0.045 Uiso 1 1 calc R . .
H8B H 0.7237 0.9412 0.7381 0.045 Uiso 1 1 calc R . .
C9 C 0.6254(4) 0.8449(4) 0.6145(2) 0.0358(11) Uani 1 1 d . . .
H9A H 0.6940 0.9181 0.6204 0.043 Uiso 1 1 calc R . .
H9B H 0.6213 0.7999 0.5768 0.043 Uiso 1 1 calc R . .
C10 C 0.5040(5) 0.9237(4) 0.6628(3) 0.0507(14) Uani 1 1 d . . .
H10A H 0.4238 0.9281 0.6560 0.061 Uiso 1 1 calc R . .
H10B H 0.5717 0.9974 0.6693 0.061 Uiso 1 1 calc R . .
C11 C 0.4992(4) 0.8514(4) 0.6053(2) 0.0392(12) Uani 1 1 d . . .
H11 H 0.4827 0.8825 0.5675 0.047 Uiso 1 1 calc R . .
C12 C 0.3916(4) 0.7361(4) 0.5952(2) 0.0375(11) Uani 1 1 d . . .
H12A H 0.3863 0.6907 0.5573 0.045 Uiso 1 1 calc R . .
H12B H 0.3112 0.7401 0.5886 0.045 Uiso 1 1 calc R . .
C13 C 0.3060(4) 0.5670(4) 0.6439(2) 0.0378(12) Uani 1 1 d . . .
H13A H 0.3387 0.5260 0.6706 0.045 Uiso 1 1 calc R . .
H13B H 0.2384 0.5729 0.6584 0.045 Uiso 1 1 calc R . .
C14 C 0.2498(4) 0.5031(4) 0.5752(2) 0.0324(11) Uani 1 1 d . . .
C15 C 0.9648(4) 0.8020(4) 0.8909(2) 0.0358(11) Uani 1 1 d . . .
C16 C 0.9185(4) 0.8611(4) 0.9332(2) 0.0418(12) Uani 1 1 d . . .
H16A H 0.9147 0.9230 0.9155 0.050 Uiso 1 1 calc R . .
H16B H 0.9806 0.8903 0.9752 0.050 Uiso 1 1 calc R . .
C17 C 0.7864(4) 0.7883(4) 0.9407(2) 0.0343(11) Uani 1 1 d . . .
C18 C 0.7945(5) 0.7078(5) 0.9846(3) 0.0522(14) Uani 1 1 d . . .
H18A H 0.8234 0.6590 0.9662 0.063 Uiso 1 1 calc R . .
H18B H 0.8555 0.7484 1.0259 0.063 Uiso 1 1 calc R . .
C19 C 0.6625(6) 0.6401(5) 0.9927(3) 0.0676(19) Uani 1 1 d . . .
H19 H 0.6694 0.5895 1.0209 0.081 Uiso 1 1 calc R . .
C20 C 0.5690(7) 0.5746(5) 0.9305(4) 0.083(2) Uani 1 1 d . . .
H20A H 0.4866 0.5308 0.9363 0.100 Uiso 1 1 calc R . .
H20B H 0.5968 0.5252 0.9118 0.100 Uiso 1 1 calc R . .
C21 C 0.5577(5) 0.6522(5) 0.8865(3) 0.0603(17) Uani 1 1 d . . .
H21 H 0.4960 0.6093 0.8451 0.072 Uiso 1 1 calc R . .
C22 C 0.6879(4) 0.7215(4) 0.8770(2) 0.0475(13) Uani 1 1 d . . .
H22A H 0.7160 0.6734 0.8572 0.057 Uiso 1 1 calc R . .
H22B H 0.6798 0.7708 0.8487 0.057 Uiso 1 1 calc R . .
C23 C 0.7392(4) 0.8620(4) 0.9711(2) 0.0408(12) Uani 1 1 d . . .
H23A H 0.7348 0.9143 0.9444 0.049 Uiso 1 1 calc R . .
H23B H 0.8001 0.9033 1.0124 0.049 Uiso 1 1 calc R . .
C24 C 0.5124(5) 0.7302(4) 0.9154(2) 0.0460(13) Uani 1 1 d . . .
H24A H 0.5055 0.7796 0.8870 0.055 Uiso 1 1 calc R . .
H24B H 0.4288 0.6878 0.9204 0.055 Uiso 1 1 calc R . .
C25 C 0.6068(4) 0.7967(4) 0.9802(2) 0.0364(11) Uani 1 1 d . . .
C26 C 0.6182(5) 0.7165(5) 1.0236(3) 0.0539(15) Uani 1 1 d . . .
H26A H 0.6790 0.7573 1.0650 0.065 Uiso 1 1 calc R . .
H26B H 0.5361 0.6733 1.0300 0.065 Uiso 1 1 calc R . .
C27 C 0.5680(5) 0.8785(4) 1.0091(3) 0.0531(15) Uani 1 1 d . . .
H27A H 0.5805 0.9358 0.9843 0.064 Uiso 1 1 calc R . .
H27B H 0.6253 0.9128 1.0520 0.064 Uiso 1 1 calc R . .
C28 C 0.4306(5) 0.8314(4) 1.0126(3) 0.0467(13) Uani 1 1 d . . .
C29 C 0.1628(6) 0.8075(5) 1.1195(3) 0.0519(12) Uani 1 1 d U . .
C30 C 0.1849(5) 0.8269(4) 1.1919(2) 0.0464(13) Uani 1 1 d . . .
H30A H 0.2352 0.7904 1.2099 0.056 Uiso 1 1 calc R . .
H30B H 0.2362 0.9052 1.2088 0.056 Uiso 1 1 calc R . .
C31 C 0.0684(4) 0.7892(4) 1.2159(2) 0.0389(12) Uani 1 1 d . . .
C32 C -0.0088(4) 0.6632(4) 1.1994(2) 0.0370(11) Uani 1 1 d . . .
H32A H -0.0406 0.6388 1.1534 0.044 Uiso 1 1 calc R . .
H32B H 0.0468 0.6304 1.2159 0.044 Uiso 1 1 calc R . .
C33 C -0.1209(4) 0.6237(4) 1.2271(2) 0.0330(11) Uani 1 1 d . . .
C34 C -0.0716(5) 0.6633(4) 1.2994(2) 0.0441(13) Uani 1 1 d . . .
H34A H -0.0162 0.6313 1.3177 0.053 Uiso 1 1 calc R . .
H34B H -0.1428 0.6391 1.3170 0.053 Uiso 1 1 calc R . .
C35 C 0.0021(5) 0.7887(4) 1.3169(2) 0.0503(14) Uani 1 1 d . . .
H35 H 0.0338 0.8130 1.3635 0.060 Uiso 1 1 calc R . .
C36 C 0.1153(5) 0.8244(4) 1.2888(2) 0.0448(13) Uani 1 1 d . . .
H36A H 0.1651 0.9037 1.3007 0.054 Uiso 1 1 calc R . .
H36B H 0.1701 0.7914 1.3063 0.054 Uiso 1 1 calc R . .
C37 C -0.0846(6) 0.8398(4) 1.2886(3) 0.0573(16) Uani 1 1 d . . .
H37A H -0.1566 0.8171 1.3057 0.069 Uiso 1 1 calc R . .
H37B H -0.0378 0.9194 1.3001 0.069 Uiso 1 1 calc R . .
C38 C -0.1314(5) 0.8038(4) 1.2174(3) 0.0475(13) Uani 1 1 d . . .
H38 H -0.1875 0.8365 1.1997 0.057 Uiso 1 1 calc R . .
C39 C -0.2071(5) 0.6779(4) 1.1993(3) 0.0457(13) Uani 1 1 d . . .
H39A H -0.2387 0.6546 1.1532 0.055 Uiso 1 1 calc R . .
H39B H -0.2798 0.6543 1.2159 0.055 Uiso 1 1 calc R . .
C40 C -0.0200(5) 0.8407(4) 1.1893(2) 0.0443(13) Uani 1 1 d . . .
H40A H 0.0273 0.9203 1.2000 0.053 Uiso 1 1 calc R . .
H40B H -0.0519 0.8182 1.1431 0.053 Uiso 1 1 calc R . .
C41 C -0.1999(4) 0.4985(3) 1.2073(2) 0.0329(11) Uani 1 1 d . . .
H41A H -0.2605 0.4750 1.2317 0.040 Uiso 1 1 calc R . .
H41B H -0.2482 0.4801 1.1626 0.040 Uiso 1 1 calc R . .
C42 C -0.1220(4) 0.4350(4) 1.2170(2) 0.0327(11) Uani 1 1 d . . .
C43 C 0.7063(5) 0.3412(4) 0.5887(2) 0.0454(13) Uani 1 1 d . . .
H43 H 0.7891 0.3485 0.5980 0.055 Uiso 1 1 calc R . .
C44 C 0.6120(5) 0.2455(4) 0.5935(3) 0.0532(15) Uani 1 1 d . . .
H44 H 0.6317 0.1896 0.6060 0.064 Uiso 1 1 calc R . .
C45 C 0.4873(4) 0.2304(4) 0.5802(2) 0.0408(12) Uani 1 1 d . . .
C46 C 0.4655(4) 0.3184(4) 0.5621(2) 0.0433(13) Uani 1 1 d . . .
H46 H 0.3836 0.3131 0.5528 0.052 Uiso 1 1 calc R . .
C47 C 0.5640(4) 0.4119(4) 0.5581(2) 0.0376(12) Uani 1 1 d . . .
H47 H 0.5470 0.4692 0.5459 0.045 Uiso 1 1 calc R . .
C48 C 0.3809(5) 0.1263(4) 0.5855(3) 0.0572(16) Uani 1 1 d . . .
H48A H 0.4177 0.0845 0.6092 0.069 Uiso 1 1 calc R . .
H48B H 0.3326 0.1456 0.6097 0.069 Uiso 1 1 calc R . .
C49 C 0.2917(6) 0.0550(5) 0.5225(3) 0.0709(19) Uani 1 1 d . . .
H49A H 0.3403 0.0368 0.4980 0.085 Uiso 1 1 calc R . .
H49B H 0.2540 0.0964 0.4991 0.085 Uiso 1 1 calc R . .
C50 C 0.1862(5) -0.0503(5) 0.5276(3) 0.0510(15) Uani 1 1 d . . .
C51 C 0.1819(5) -0.1507(5) 0.5092(3) 0.0571(15) Uani 1 1 d . . .
H51 H 0.2439 -0.1551 0.4923 0.069 Uiso 1 1 calc R . .
C52 C 0.0863(5) -0.2439(4) 0.5157(3) 0.0512(14) Uani 1 1 d . . .
H52 H 0.0864 -0.3107 0.5031 0.061 Uiso 1 1 calc R . .
C53 C -0.0040(5) -0.1495(4) 0.5561(3) 0.0523(14) Uani 1 1 d . . .
H53 H -0.0678 -0.1468 0.5721 0.063 Uiso 1 1 calc R . .
C54 C 0.0924(6) -0.0505(5) 0.5512(3) 0.0621(17) Uani 1 1 d . . .
H54 H 0.0917 0.0158 0.5644 0.075 Uiso 1 1 calc R . .
C55 C 0.8010(5) 0.4778(4) 0.8323(2) 0.0421(12) Uani 1 1 d . . .
H55 H 0.8773 0.5059 0.8651 0.051 Uiso 1 1 calc R . .
C56 C 0.6991(5) 0.3894(4) 0.8381(2) 0.0408(12) Uani 1 1 d . . .
H56 H 0.7076 0.3590 0.8742 0.049 Uiso 1 1 calc R . .
C57 C 0.5829(4) 0.3442(4) 0.7911(2) 0.0339(11) Uani 1 1 d . . .
C58 C 0.5778(5) 0.3956(4) 0.7398(2) 0.0468(13) Uani 1 1 d . . .
H58 H 0.5016 0.3702 0.7071 0.056 Uiso 1 1 calc R . .
C59 C 0.6857(5) 0.4852(4) 0.7365(2) 0.0475(13) Uani 1 1 d . . .
H59 H 0.6794 0.5177 0.7011 0.057 Uiso 1 1 calc R . .
C60 C 0.4715(4) 0.2432(4) 0.7949(3) 0.0418(12) Uani 1 1 d . . .
H60A H 0.3949 0.2344 0.7635 0.050 Uiso 1 1 calc R . .
H60B H 0.4599 0.2525 0.8368 0.050 Uiso 1 1 calc R . .
C61 C 0.4898(4) 0.1397(4) 0.7833(3) 0.0430(13) Uani 1 1 d . . .
H61A H 0.5085 0.1342 0.7430 0.052 Uiso 1 1 calc R . .
H61B H 0.5629 0.1467 0.8167 0.052 Uiso 1 1 calc R . .
C62 C 0.3750(4) 0.0350(4) 0.7818(2) 0.0362(11) Uani 1 1 d . . .
C63 C 0.3752(5) -0.0250(4) 0.8293(2) 0.0438(13) Uani 1 1 d . . .
H63 H 0.4478 -0.0009 0.8641 0.053 Uiso 1 1 calc R . .
C64 C 0.2686(5) -0.1203(4) 0.8255(2) 0.0454(13) Uani 1 1 d . . .
H64 H 0.2711 -0.1581 0.8587 0.054 Uiso 1 1 calc R . .
C65 C 0.1628(5) -0.1049(4) 0.7302(3) 0.0460(13) Uani 1 1 d . . .
H65 H 0.0900 -0.1323 0.6953 0.055 Uiso 1 1 calc R . .
C66 C 0.2639(5) -0.0094(4) 0.7304(2) 0.0465(14) Uani 1 1 d . . .
H66 H 0.2586 0.0260 0.6962 0.056 Uiso 1 1 calc R . .
C67 C 0.1548(7) 0.5235(5) 0.9788(3) 0.074(2) Uani 1 1 d . . .
H67A H 0.2455 0.5543 0.9867 0.111 Uiso 1 1 calc R . .
H67B H 0.1146 0.4535 0.9500 0.111 Uiso 1 1 calc R . .
H67C H 0.1348 0.5141 1.0183 0.111 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
_geom_angle_publ_flag
O1 Cd1 O2 134.78(11) . . ?
O1 Cd1 N1 88.61(13) . . ?
O2 Cd1 N1 91.09(12) . . ?
O1 Cd1 N2 92.20(14) . 1_665 ?
O2 Cd1 N2 86.21(13) . 1_665 ?
N1 Cd1 N2 176.90(14) . 1_665 ?
O1 Cd1 O5 82.45(11) . 2_666 ?
O2 Cd1 O5 142.34(11) . 2_666 ?
N1 Cd1 O5 96.10(12) . 2_666 ?
N2 Cd1 O5 86.98(13) 1_665 2_666 ?
O1 Cd1 O4 135.20(11) . 2_666 ?
O2 Cd1 O4 89.76(11) . 2_666 ?
N1 Cd1 O4 85.45(12) . 2_666 ?
N2 Cd1 O4 96.06(13) 1_665 2_666 ?
O5 Cd1 O4 54.27(10) 2_666 2_666 ?
O1 Cd1 O3 82.61(10) . . ?
O2 Cd1 O3 52.26(10) . . ?
N1 Cd1 O3 86.56(11) . . ?
N2 Cd1 O3 90.57(12) 1_665 . ?
O5 Cd1 O3 164.76(10) 2_666 . ?
O4 Cd1 O3 140.97(10) 2_666 . ?
O1 Cd1 C14 108.80(13) . 2_666 ?
O2 Cd1 C14 116.42(13) . 2_666 ?
N1 Cd1 C14 89.71(13) . 2_666 ?
N2 Cd1 C14 92.86(14) 1_665 2_666 ?
O5 Cd1 C14 27.26(11) 2_666 2_666 ?
O4 Cd1 C14 27.06(12) 2_666 2_666 ?
O3 Cd1 C14 167.93(12) . 2_666 ?
O6 Cd2 O13 121.43(12) . 2_667 ?
O6 Cd2 N4 88.83(13) . 1_665 ?
O13 Cd2 N4 91.13(12) 2_667 1_665 ?
O6 Cd2 O3 101.75(11) . . ?
O13 Cd2 O3 136.81(10) 2_667 . ?
N4 Cd2 O3 90.36(12) 1_665 . ?
O6 Cd2 N3 90.41(13) . . ?
O13 Cd2 N3 89.14(13) 2_667 . ?
N4 Cd2 N3 179.23(13) 1_665 . ?
O3 Cd2 N3 89.94(12) . . ?
O6 Cd2 O14 172.66(12) . 2_667 ?
O13 Cd2 O14 53.20(10) 2_667 2_667 ?
N4 Cd2 O14 86.37(12) 1_665 2_667 ?
O3 Cd2 O14 83.85(10) . 2_667 ?
N3 Cd2 O14 94.36(12) . 2_667 ?
O8 Cd3 O7 97.88(14) . 1_455 ?
O8 Cd3 O11 143.94(14) . . ?
O7 Cd3 O11 118.09(14) 1_455 . ?
O8 Cd3 O10 98.36(14) . . ?
O7 Cd3 O10 79.82(13) 1_455 . ?
O11 Cd3 O10 90.96(13) . . ?
O8 Cd3 O12 108.05(15) . . ?
O7 Cd3 O12 115.32(15) 1_455 . ?
O11 Cd3 O12 55.67(13) . . ?
O10 Cd3 O12 146.59(14) . . ?
O8 Cd3 O9 54.26(13) . . ?
O7 Cd3 O9 148.08(13) 1_455 . ?
O11 Cd3 O9 91.53(13) . . ?
O10 Cd3 O9 88.60(13) . . ?
O12 Cd3 O9 90.49(15) . . ?
C43 N1 C47 116.9(4) . . ?
C43 N1 Cd1 124.7(3) . . ?
C47 N1 Cd1 118.2(3) . . ?
C53 N2 C52 115.5(4) . . ?
C53 N2 Cd1 123.7(4) . 1_445 ?
C52 N2 Cd1 120.7(3) . 1_445 ?
C59 N3 C55 116.0(4) . . ?
C59 N3 Cd2 123.9(3) . . ?
C55 N3 Cd2 120.1(3) . . ?
C65 N4 C64 116.6(4) . . ?
C65 N4 Cd2 122.8(3) . 1_445 ?
C64 N4 Cd2 120.5(3) . 1_445 ?
Cd1 O1 H1WA 124.5 . . ?
Cd1 O1 H1WB 118.7 . . ?
H1WA O1 H1WB 114.5 . . ?
C1 O2 Cd1 102.0(3) . . ?
C1 O3 Cd2 132.2(3) . . ?
C1 O3 Cd1 85.1(3) . . ?
Cd2 O3 Cd1 142.38(13) . . ?
C14 O4 Cd1 91.8(3) . 2_666 ?
C14 O5 Cd1 92.1(3) . 2_666 ?
C15 O6 Cd2 111.8(3) . . ?
C15 O7 Cd3 144.6(3) . 1_655 ?
C28 O8 Cd3 98.7(3) . . ?
C28 O9 Cd3 84.3(3) . . ?
C67 O10 Cd3 122.5(3) . . ?
C67 O10 H10 118.2 . . ?
Cd3 O10 H10 104.0 . . ?
C29 O11 Cd3 91.8(3) . . ?
C29 O12 Cd3 89.9(3) . . ?
C42 O13 Cd2 97.7(3) . 2_667 ?
C42 O14 Cd2 88.6(3) . 2_667 ?
O3 C1 O2 120.5(4) . . ?
O3 C1 C2 118.8(4) . . ?
O2 C1 C2 120.5(4) . . ?
C1 C2 C3 119.2(4) . . ?
C1 C2 H2A 107.5 . . ?
C3 C2 H2A 107.5 . . ?
C1 C2 H2B 107.5 . . ?
C3 C2 H2B 107.5 . . ?
H2A C2 H2B 107.0 . . ?
C2 C3 C4 112.3(4) . . ?
C2 C3 C8 106.4(3) . . ?
C4 C3 C8 108.8(4) . . ?
C2 C3 C9 113.4(4) . . ?
C4 C3 C9 108.4(3) . . ?
C8 C3 C9 107.3(4) . . ?
C3 C4 C5 111.6(4) . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C12 C5 C13 112.1(4) . . ?
C12 C5 C4 108.8(4) . . ?
C13 C5 C4 110.2(4) . . ?
C12 C5 C6 107.9(4) . . ?
C13 C5 C6 109.6(4) . . ?
C4 C5 C6 108.2(4) . . ?
C7 C6 C5 110.5(4) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 C8 109.4(4) . . ?
C6 C7 C10 109.9(4) . . ?
C8 C7 C10 108.5(4) . . ?
C6 C7 H7 109.7 . . ?
C8 C7 H7 109.7 . . ?
C10 C7 H7 109.7 . . ?
C7 C8 C3 111.4(4) . . ?
C7 C8 H8A 109.3 . . ?
C3 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C3 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C11 C9 C3 109.9(4) . . ?
C11 C9 H9A 109.7 . . ?
C3 C9 H9A 109.7 . . ?
C11 C9 H9B 109.7 . . ?
C3 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C7 108.7(4) . . ?
C11 C10 H10A 109.9 . . ?
C7 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
C7 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C10 C11 C12 109.5(4) . . ?
C10 C11 C9 110.9(4) . . ?
C12 C11 C9 109.4(4) . . ?
C10 C11 H11 109.0 . . ?
C12 C11 H11 109.0 . . ?
C9 C11 H11 109.0 . . ?
C11 C12 C5 111.1(4) . . ?
C11 C12 H12A 109.4 . . ?
C5 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C5 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C5 113.7(4) . . ?
C14 C13 H13A 108.8 . . ?
C5 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C5 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
O4 C14 O5 121.6(4) . . ?
O4 C14 C13 120.1(4) . . ?
O5 C14 C13 118.2(4) . . ?
O4 C14 Cd1 61.2(2) . 2_666 ?
O5 C14 Cd1 60.6(2) . 2_666 ?
C13 C14 Cd1 172.7(3) . 2_666 ?
O7 C15 O6 121.7(4) . . ?
O7 C15 C16 120.6(5) . . ?
O6 C15 C16 117.7(4) . . ?
C15 C16 C17 114.6(4) . . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C23 C17 C22 108.4(4) . . ?
C23 C17 C18 107.8(4) . . ?
C22 C17 C18 108.0(4) . . ?
C23 C17 C16 108.9(4) . . ?
C22 C17 C16 112.3(4) . . ?
C18 C17 C16 111.3(4) . . ?
C19 C18 C17 109.6(4) . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C26 110.6(5) . . ?
C20 C19 C18 110.7(5) . . ?
C26 C19 C18 110.0(5) . . ?
C20 C19 H19 108.5 . . ?
C26 C19 H19 108.5 . . ?
C18 C19 H19 108.5 . . ?
C19 C20 C21 108.9(5) . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C20 C21 C22 110.0(5) . . ?
C20 C21 C24 110.2(5) . . ?
C22 C21 C24 108.7(4) . . ?
C20 C21 H21 109.3 . . ?
C22 C21 H21 109.3 . . ?
C24 C21 H21 109.3 . . ?
C17 C22 C21 110.6(4) . . ?
C17 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C17 C23 C25 112.8(4) . . ?
C17 C23 H23A 109.0 . . ?
C25 C23 H23A 109.0 . . ?
C17 C23 H23B 109.0 . . ?
C25 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C21 109.9(4) . . ?
C25 C24 H24A 109.7 . . ?
C21 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
C21 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C27 C25 C24 111.4(4) . . ?
C27 C25 C26 112.5(4) . . ?
C24 C25 C26 108.6(4) . . ?
C27 C25 C23 108.2(4) . . ?
C24 C25 C23 108.6(4) . . ?
C26 C25 C23 107.5(4) . . ?
C19 C26 C25 109.4(4) . . ?
C19 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C19 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C25 C27 C28 116.2(4) . . ?
C25 C27 H27A 108.2 . . ?
C28 C27 H27A 108.2 . . ?
C25 C27 H27B 108.2 . . ?
C28 C27 H27B 108.2 . . ?
H27A C27 H27B 107.4 . . ?
O9 C28 O8 122.7(5) . . ?
O9 C28 C27 121.5(5) . . ?
O8 C28 C27 115.7(5) . . ?
O12 C29 O11 121.3(5) . . ?
O12 C29 C30 118.7(5) . . ?
O11 C29 C30 119.7(5) . . ?
C31 C30 C29 117.9(4) . . ?
C31 C30 H30A 107.8 . . ?
C29 C30 H30A 107.8 . . ?
C31 C30 H30B 107.8 . . ?
C29 C30 H30B 107.8 . . ?
H30A C30 H30B 107.2 . . ?
C30 C31 C36 107.8(4) . . ?
C30 C31 C32 111.5(4) . . ?
C36 C31 C32 107.6(4) . . ?
C30 C31 C40 112.4(4) . . ?
C36 C31 C40 108.6(4) . . ?
C32 C31 C40 108.9(4) . . ?
C33 C32 C31 112.1(4) . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C32 109.4(4) . . ?
C34 C33 C41 112.4(4) . . ?
C32 C33 C41 111.0(4) . . ?
C34 C33 C39 108.2(4) . . ?
C32 C33 C39 107.3(4) . . ?
C41 C33 C39 108.4(4) . . ?
C33 C34 C35 110.7(4) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C37 C35 C34 109.9(5) . . ?
C37 C35 C36 109.3(4) . . ?
C34 C35 C36 108.2(4) . . ?
C37 C35 H35 109.8 . . ?
C34 C35 H35 109.8 . . ?
C36 C35 H35 109.8 . . ?
C31 C36 C35 110.9(4) . . ?
C31 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C35 109.7(4) . . ?
C38 C37 H37A 109.7 . . ?
C35 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C35 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C37 C38 C40 110.7(5) . . ?
C37 C38 C39 109.6(4) . . ?
C40 C38 C39 109.4(4) . . ?
C37 C38 H38 109.0 . . ?
C40 C38 H38 109.0 . . ?
C39 C38 H38 109.0 . . ?
C38 C39 C33 110.3(4) . . ?
C38 C39 H39A 109.6 . . ?
C33 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
C33 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C38 C40 C31 109.8(4) . . ?
C38 C40 H40A 109.7 . . ?
C31 C40 H40A 109.7 . . ?
C38 C40 H40B 109.7 . . ?
C31 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 C33 114.3(4) . . ?
C42 C41 H41A 108.7 . . ?
C33 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C33 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
O14 C42 O13 120.4(4) . . ?
O14 C42 C41 121.1(4) . . ?
O13 C42 C41 118.5(4) . . ?
N1 C43 C44 122.8(5) . . ?
N1 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C43 C44 C45 120.9(5) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C46 116.1(4) . . ?
C44 C45 C48 122.3(5) . . ?
C46 C45 C48 121.5(5) . . ?
C47 C46 C45 120.1(5) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
N1 C47 C46 123.2(4) . . ?
N1 C47 H47 118.4 . . ?
C46 C47 H47 118.4 . . ?
C49 C48 C45 113.8(5) . . ?
C49 C48 H48A 108.8 . . ?
C45 C48 H48A 108.8 . . ?
C49 C48 H48B 108.8 . . ?
C45 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C48 C49 C50 114.0(5) . . ?
C48 C49 H49A 108.7 . . ?
C50 C49 H49A 108.7 . . ?
C48 C49 H49B 108.7 . . ?
C50 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C54 C50 C51 116.7(5) . . ?
C54 C50 C49 121.9(6) . . ?
C51 C50 C49 121.4(6) . . ?
C52 C51 C50 119.7(5) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
N2 C52 C51 124.5(5) . . ?
N2 C52 H52 117.7 . . ?
C51 C52 H52 117.7 . . ?
N2 C53 C54 122.8(5) . . ?
N2 C53 H53 118.6 . . ?
C54 C53 H53 118.6 . . ?
C50 C54 C53 120.7(6) . . ?
C50 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
N3 C55 C56 123.5(5) . . ?
N3 C55 H55 118.2 . . ?
C56 C55 H55 118.2 . . ?
C55 C56 C57 121.0(5) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C58 C57 C56 115.8(4) . . ?
C58 C57 C60 122.4(4) . . ?
C56 C57 C60 121.8(4) . . ?
C57 C58 C59 120.4(5) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
N3 C59 C58 123.3(5) . . ?
N3 C59 H59 118.4 . . ?
C58 C59 H59 118.4 . . ?
C57 C60 C61 112.2(4) . . ?
C57 C60 H60A 109.2 . . ?
C61 C60 H60A 109.2 . . ?
C57 C60 H60B 109.2 . . ?
C61 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C62 C61 C60 113.6(4) . . ?
C62 C61 H61A 108.8 . . ?
C60 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
C60 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C63 C62 C66 115.8(4) . . ?
C63 C62 C61 122.5(4) . . ?
C66 C62 C61 121.7(4) . . ?
C64 C63 C62 120.3(5) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
N4 C64 C63 123.3(5) . . ?
N4 C64 H64 118.3 . . ?
C63 C64 H64 118.3 . . ?
N4 C65 C66 123.9(5) . . ?
N4 C65 H65 118.0 . . ?
C66 C65 H65 118.1 . . ?
C65 C66 C62 120.1(5) . . ?
C65 C66 H66 120.0 . . ?
C62 C66 H66 120.0 . . ?
O10 C67 H67A 109.5 . . ?
O10 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O10 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.255(3) . ?
Cd1 O2 2.283(3) . ?
Cd1 N1 2.354(4) . ?
Cd1 N2 2.369(4) 1_665 ?
Cd1 O5 2.388(3) 2_666 ?
Cd1 O4 2.400(3) 2_666 ?
Cd1 O3 2.642(3) . ?
Cd1 C14 2.739(5) 2_666 ?
Cd2 O6 2.234(3) . ?
Cd2 O13 2.309(3) 2_667 ?
Cd2 N4 2.347(4) 1_665 ?
Cd2 O3 2.362(3) . ?
Cd2 N3 2.373(4) . ?
Cd2 O14 2.510(3) 2_667 ?
Cd3 O8 2.225(4) . ?
Cd3 O7 2.242(4) 1_455 ?
Cd3 O11 2.295(4) . ?
Cd3 O10 2.302(4) . ?
Cd3 O12 2.342(4) . ?
Cd3 O9 2.554(4) . ?
N1 C43 1.343(6) . ?
N1 C47 1.345(5) . ?
N2 C53 1.316(6) . ?
N2 C52 1.343(6) . ?
N2 Cd1 2.369(4) 1_445 ?
N3 C59 1.330(6) . ?
N3 C55 1.348(6) . ?
N4 C65 1.327(6) . ?
N4 C64 1.329(6) . ?
N4 Cd2 2.347(4) 1_445 ?
O1 H1WA 0.8000 . ?
O1 H1WB 0.7999 . ?
O2 C1 1.264(5) . ?
O3 C1 1.262(5) . ?
O4 C14 1.247(5) . ?
O4 Cd1 2.400(3) 2_666 ?
O5 C14 1.255(5) . ?
O5 Cd1 2.388(3) 2_666 ?
O6 C15 1.242(5) . ?
O7 C15 1.238(5) . ?
O7 Cd3 2.242(4) 1_655 ?
O8 C28 1.271(6) . ?
O9 C28 1.234(6) . ?
O10 C67 1.363(6) . ?
O10 H10 0.8000 . ?
O11 C29 1.248(6) . ?
O12 C29 1.236(6) . ?
O13 C42 1.255(5) . ?
O13 Cd2 2.309(3) 2_667 ?
O14 C42 1.240(5) . ?
O14 Cd2 2.510(3) 2_667 ?
C1 C2 1.498(6) . ?
C2 C3 1.527(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.533(6) . ?
C3 C8 1.537(6) . ?
C3 C9 1.558(6) . ?
C4 C5 1.539(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C12 1.531(6) . ?
C5 C13 1.537(6) . ?
C5 C6 1.550(6) . ?
C6 C7 1.518(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.531(6) . ?
C7 C10 1.553(7) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C11 1.527(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.513(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.524(6) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.524(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 Cd1 2.739(5) 2_666 ?
C15 C16 1.523(6) . ?
C16 C17 1.546(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C23 1.523(6) . ?
C17 C22 1.524(6) . ?
C17 C18 1.537(7) . ?
C18 C19 1.536(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.479(9) . ?
C19 C26 1.532(8) . ?
C19 H19 0.9800 . ?
C20 C21 1.515(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.536(7) . ?
C21 C24 1.537(7) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C25 1.543(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.524(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C27 1.522(7) . ?
C25 C26 1.536(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.534(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C29 C30 1.532(7) . ?
C30 C31 1.521(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C36 1.530(6) . ?
C31 C32 1.537(6) . ?
C31 C40 1.538(7) . ?
C32 C33 1.526(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.524(6) . ?
C33 C41 1.532(6) . ?
C33 C39 1.551(6) . ?
C34 C35 1.528(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C37 1.527(7) . ?
C35 C36 1.543(7) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.498(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C40 1.523(7) . ?
C38 C39 1.535(7) . ?
C38 H38 0.9800 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.511(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C43 C44 1.363(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.384(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.397(7) . ?
C45 C48 1.505(7) . ?
C46 C47 1.363(6) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.497(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.507(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C54 1.350(8) . ?
C50 C51 1.371(8) . ?
C51 C52 1.363(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.402(7) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.361(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.383(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.379(6) . ?
C57 C60 1.500(6) . ?
C58 C59 1.390(7) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.524(6) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.513(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.379(7) . ?
C62 C66 1.394(7) . ?
C63 C64 1.377(7) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.364(6) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cd1 N1 C43 -12.9(4) . . . . ?
O2 Cd1 N1 C43 -147.6(4) . . . . ?
N2 Cd1 N1 C43 -118(2) 1_665 . . . ?
O5 Cd1 N1 C43 69.4(4) 2_666 . . . ?
O4 Cd1 N1 C43 122.7(4) 2_666 . . . ?
O3 Cd1 N1 C43 -95.5(4) . . . . ?
C14 Cd1 N1 C43 96.0(4) 2_666 . . . ?
O1 Cd1 N1 C47 172.6(3) . . . . ?
O2 Cd1 N1 C47 37.8(3) . . . . ?
N2 Cd1 N1 C47 67(3) 1_665 . . . ?
O5 Cd1 N1 C47 -105.1(3) 2_666 . . . ?
O4 Cd1 N1 C47 -51.8(3) 2_666 . . . ?
O3 Cd1 N1 C47 89.9(3) . . . . ?
C14 Cd1 N1 C47 -78.6(3) 2_666 . . . ?
O6 Cd2 N3 C59 90.8(4) . . . . ?
O13 Cd2 N3 C59 -147.7(4) 2_667 . . . ?
N4 Cd2 N3 C59 102(11) 1_665 . . . ?
O3 Cd2 N3 C59 -10.9(4) . . . . ?
O14 Cd2 N3 C59 -94.7(4) 2_667 . . . ?
O6 Cd2 N3 C55 -86.2(4) . . . . ?
O13 Cd2 N3 C55 35.3(4) 2_667 . . . ?
N4 Cd2 N3 C55 -75(11) 1_665 . . . ?
O3 Cd2 N3 C55 172.1(4) . . . . ?
O14 Cd2 N3 C55 88.2(4) 2_667 . . . ?
O1 Cd1 O2 C1 -2.4(3) . . . . ?
N1 Cd1 O2 C1 86.8(3) . . . . ?
N2 Cd1 O2 C1 -91.7(3) 1_665 . . . ?
O5 Cd1 O2 C1 -171.8(2) 2_666 . . . ?
O4 Cd1 O2 C1 172.2(3) 2_666 . . . ?
O3 Cd1 O2 C1 2.0(2) . . . . ?
C14 Cd1 O2 C1 177.0(3) 2_666 . . . ?
O6 Cd2 O3 C1 -6.1(4) . . . . ?
O13 Cd2 O3 C1 173.0(3) 2_667 . . . ?
N4 Cd2 O3 C1 -95.0(4) 1_665 . . . ?
N3 Cd2 O3 C1 84.3(4) . . . . ?
O14 Cd2 O3 C1 178.7(4) 2_667 . . . ?
O6 Cd2 O3 Cd1 -178.2(2) . . . . ?
O13 Cd2 O3 Cd1 0.9(3) 2_667 . . . ?
N4 Cd2 O3 Cd1 92.9(2) 1_665 . . . ?
N3 Cd2 O3 Cd1 -87.8(2) . . . . ?
O14 Cd2 O3 Cd1 6.6(2) 2_667 . . . ?
O1 Cd1 O3 C1 175.0(3) . . . . ?
O2 Cd1 O3 C1 -1.9(2) . . . . ?
N1 Cd1 O3 C1 -96.0(2) . . . . ?
N2 Cd1 O3 C1 82.8(3) 1_665 . . . ?
O5 Cd1 O3 C1 163.4(4) 2_666 . . . ?
O4 Cd1 O3 C1 -17.5(3) 2_666 . . . ?
C14 Cd1 O3 C1 -23.7(6) 2_666 . . . ?
O1 Cd1 O3 Cd2 -10.9(2) . . . . ?
O2 Cd1 O3 Cd2 172.2(3) . . . . ?
N1 Cd1 O3 Cd2 78.1(2) . . . . ?
N2 Cd1 O3 Cd2 -103.0(2) 1_665 . . . ?
O5 Cd1 O3 Cd2 -22.5(5) 2_666 . . . ?
O4 Cd1 O3 Cd2 156.58(18) 2_666 . . . ?
C14 Cd1 O3 Cd2 150.4(5) 2_666 . . . ?
O13 Cd2 O6 C15 -3.6(4) 2_667 . . . ?
N4 Cd2 O6 C15 -94.2(3) 1_665 . . . ?
O3 Cd2 O6 C15 175.7(3) . . . . ?
N3 Cd2 O6 C15 85.6(3) . . . . ?
O14 Cd2 O6 C15 -45.0(11) 2_667 . . . ?
O7 Cd3 O8 C28 -164.3(3) 1_455 . . . ?
O11 Cd3 O8 C28 19.9(4) . . . . ?
O10 Cd3 O8 C28 -83.5(3) . . . . ?
O12 Cd3 O8 C28 75.8(3) . . . . ?
O9 Cd3 O8 C28 -1.3(3) . . . . ?
O8 Cd3 O9 C28 1.3(3) . . . . ?
O7 Cd3 O9 C28 34.6(5) 1_455 . . . ?
O11 Cd3 O9 C28 -166.4(3) . . . . ?
O10 Cd3 O9 C28 102.7(3) . . . . ?
O12 Cd3 O9 C28 -110.7(3) . . . . ?
O8 Cd3 O10 C67 86.3(5) . . . . ?
O7 Cd3 O10 C67 -177.2(5) 1_455 . . . ?
O11 Cd3 O10 C67 -58.8(5) . . . . ?
O12 Cd3 O10 C67 -56.1(6) . . . . ?
O9 Cd3 O10 C67 32.7(5) . . . . ?
O8 Cd3 O11 C29 66.2(4) . . . . ?
O7 Cd3 O11 C29 -109.2(3) 1_455 . . . ?
O10 Cd3 O11 C29 171.9(3) . . . . ?
O12 Cd3 O11 C29 -6.3(3) . . . . ?
O9 Cd3 O11 C29 83.2(3) . . . . ?
O8 Cd3 O12 C29 -137.4(4) . . . . ?
O7 Cd3 O12 C29 114.3(4) 1_455 . . . ?
O11 Cd3 O12 C29 6.4(3) . . . . ?
O10 Cd3 O12 C29 3.1(5) . . . . ?
O9 Cd3 O12 C29 -85.1(4) . . . . ?
Cd2 O3 C1 O2 -172.0(3) . . . . ?
Cd1 O3 C1 O2 3.2(4) . . . . ?
Cd2 O3 C1 C2 11.8(6) . . . . ?
Cd1 O3 C1 C2 -173.1(4) . . . . ?
Cd1 O2 C1 O3 -3.8(5) . . . . ?
Cd1 O2 C1 C2 172.4(3) . . . . ?
O3 C1 C2 C3 -148.8(4) . . . . ?
O2 C1 C2 C3 34.9(6) . . . . ?
C1 C2 C3 C4 50.9(6) . . . . ?
C1 C2 C3 C8 169.8(4) . . . . ?
C1 C2 C3 C9 -72.5(5) . . . . ?
C2 C3 C4 C5 175.4(4) . . . . ?
C8 C3 C4 C5 57.9(5) . . . . ?
C9 C3 C4 C5 -58.5(5) . . . . ?
C3 C4 C5 C12 58.1(5) . . . . ?
C3 C4 C5 C13 -178.7(4) . . . . ?
C3 C4 C5 C6 -58.9(5) . . . . ?
C12 C5 C6 C7 -58.1(5) . . . . ?
C13 C5 C6 C7 179.6(4) . . . . ?
C4 C5 C6 C7 59.5(5) . . . . ?
C5 C6 C7 C8 -59.7(5) . . . . ?
C5 C6 C7 C10 59.3(5) . . . . ?
C6 C7 C8 C3 58.9(5) . . . . ?
C10 C7 C8 C3 -61.0(5) . . . . ?
C2 C3 C8 C7 -178.6(4) . . . . ?
C4 C3 C8 C7 -57.4(5) . . . . ?
C9 C3 C8 C7 59.7(5) . . . . ?
C2 C3 C9 C11 -175.5(4) . . . . ?
C4 C3 C9 C11 59.0(5) . . . . ?
C8 C3 C9 C11 -58.3(5) . . . . ?
C6 C7 C10 C11 -60.0(5) . . . . ?
C8 C7 C10 C11 59.6(5) . . . . ?
C7 C10 C11 C12 60.2(5) . . . . ?
C7 C10 C11 C9 -60.6(5) . . . . ?
C3 C9 C11 C10 60.8(5) . . . . ?
C3 C9 C11 C12 -60.1(5) . . . . ?
C10 C11 C12 C5 -61.5(5) . . . . ?
C9 C11 C12 C5 60.2(5) . . . . ?
C13 C5 C12 C11 179.7(4) . . . . ?
C4 C5 C12 C11 -58.2(5) . . . . ?
C6 C5 C12 C11 58.9(5) . . . . ?
C12 C5 C13 C14 34.5(5) . . . . ?
C4 C5 C13 C14 -86.7(5) . . . . ?
C6 C5 C13 C14 154.3(4) . . . . ?
Cd1 O4 C14 O5 4.6(5) 2_666 . . . ?
Cd1 O4 C14 C13 -171.7(4) 2_666 . . . ?
Cd1 O5 C14 O4 -4.6(5) 2_666 . . . ?
Cd1 O5 C14 C13 171.8(3) 2_666 . . . ?
C5 C13 C14 O4 77.1(5) . . . . ?
C5 C13 C14 O5 -99.4(5) . . . . ?
C5 C13 C14 Cd1 -21(3) . . . 2_666 ?
Cd3 O7 C15 O6 157.1(4) 1_655 . . . ?
Cd3 O7 C15 C16 -25.1(9) 1_655 . . . ?
Cd2 O6 C15 O7 6.4(6) . . . . ?
Cd2 O6 C15 C16 -171.4(3) . . . . ?
O7 C15 C16 C17 -94.7(6) . . . . ?
O6 C15 C16 C17 83.2(6) . . . . ?
C15 C16 C17 C23 -167.5(4) . . . . ?
C15 C16 C17 C22 -47.4(6) . . . . ?
C15 C16 C17 C18 73.8(5) . . . . ?
C23 C17 C18 C19 58.7(6) . . . . ?
C22 C17 C18 C19 -58.3(6) . . . . ?
C16 C17 C18 C19 178.0(4) . . . . ?
C17 C18 C19 C20 61.3(6) . . . . ?
C17 C18 C19 C26 -61.2(6) . . . . ?
C26 C19 C20 C21 61.1(6) . . . . ?
C18 C19 C20 C21 -61.0(6) . . . . ?
C19 C20 C21 C22 59.7(6) . . . . ?
C19 C20 C21 C24 -60.1(6) . . . . ?
C23 C17 C22 C21 -58.5(6) . . . . ?
C18 C17 C22 C21 58.0(6) . . . . ?
C16 C17 C22 C21 -178.9(4) . . . . ?
C20 C21 C22 C17 -59.3(6) . . . . ?
C24 C21 C22 C17 61.4(6) . . . . ?
C22 C17 C23 C25 57.0(5) . . . . ?
C18 C17 C23 C25 -59.7(5) . . . . ?
C16 C17 C23 C25 179.5(4) . . . . ?
C20 C21 C24 C25 59.3(6) . . . . ?
C22 C21 C24 C25 -61.3(6) . . . . ?
C21 C24 C25 C27 177.6(4) . . . . ?
C21 C24 C25 C26 -58.0(5) . . . . ?
C21 C24 C25 C23 58.5(5) . . . . ?
C17 C23 C25 C27 -178.5(4) . . . . ?
C17 C23 C25 C24 -57.5(5) . . . . ?
C17 C23 C25 C26 59.8(5) . . . . ?
C20 C19 C26 C25 -61.2(6) . . . . ?
C18 C19 C26 C25 61.4(6) . . . . ?
C27 C25 C26 C19 -177.8(5) . . . . ?
C24 C25 C26 C19 58.5(6) . . . . ?
C23 C25 C26 C19 -58.7(6) . . . . ?
C24 C25 C27 C28 51.9(7) . . . . ?
C26 C25 C27 C28 -70.3(6) . . . . ?
C23 C25 C27 C28 171.1(5) . . . . ?
Cd3 O9 C28 O8 -2.3(5) . . . . ?
Cd3 O9 C28 C27 177.9(5) . . . . ?
Cd3 O8 C28 O9 2.6(6) . . . . ?
Cd3 O8 C28 C27 -177.6(4) . . . . ?
C25 C27 C28 O9 76.5(7) . . . . ?
C25 C27 C28 O8 -103.3(6) . . . . ?
Cd3 O12 C29 O11 -11.4(6) . . . . ?
Cd3 O12 C29 C30 163.4(4) . . . . ?
Cd3 O11 C29 O12 11.6(6) . . . . ?
Cd3 O11 C29 C30 -163.1(4) . . . . ?
O12 C29 C30 C31 119.4(6) . . . . ?
O11 C29 C30 C31 -65.7(7) . . . . ?
C29 C30 C31 C36 -176.3(4) . . . . ?
C29 C30 C31 C32 65.8(6) . . . . ?
C29 C30 C31 C40 -56.8(6) . . . . ?
C30 C31 C32 C33 176.2(4) . . . . ?
C36 C31 C32 C33 58.2(5) . . . . ?
C40 C31 C32 C33 -59.3(5) . . . . ?
C31 C32 C33 C34 -58.1(5) . . . . ?
C31 C32 C33 C41 177.3(4) . . . . ?
C31 C32 C33 C39 59.1(5) . . . . ?
C32 C33 C34 C35 58.4(5) . . . . ?
C41 C33 C34 C35 -177.8(4) . . . . ?
C39 C33 C34 C35 -58.2(5) . . . . ?
C33 C34 C35 C37 59.5(5) . . . . ?
C33 C34 C35 C36 -59.8(5) . . . . ?
C30 C31 C36 C35 -179.9(4) . . . . ?
C32 C31 C36 C35 -59.6(5) . . . . ?
C40 C31 C36 C35 58.1(5) . . . . ?
C37 C35 C36 C31 -58.5(5) . . . . ?
C34 C35 C36 C31 61.1(5) . . . . ?
C34 C35 C37 C38 -59.9(6) . . . . ?
C36 C35 C37 C38 58.7(6) . . . . ?
C35 C37 C38 C40 -60.5(6) . . . . ?
C35 C37 C38 C39 60.2(6) . . . . ?
C37 C38 C39 C33 -60.3(6) . . . . ?
C40 C38 C39 C33 61.3(5) . . . . ?
C34 C33 C39 C38 58.5(5) . . . . ?
C32 C33 C39 C38 -59.4(5) . . . . ?
C41 C33 C39 C38 -179.4(4) . . . . ?
C37 C38 C40 C31 60.6(5) . . . . ?
C39 C38 C40 C31 -60.2(5) . . . . ?
C30 C31 C40 C38 -177.5(4) . . . . ?
C36 C31 C40 C38 -58.4(5) . . . . ?
C32 C31 C40 C38 58.5(5) . . . . ?
C34 C33 C41 C42 -74.5(5) . . . . ?
C32 C33 C41 C42 48.4(5) . . . . ?
C39 C33 C41 C42 166.0(4) . . . . ?
Cd2 O14 C42 O13 -1.0(4) 2_667 . . . ?
Cd2 O14 C42 C41 -179.0(4) 2_667 . . . ?
Cd2 O13 C42 O14 1.1(5) 2_667 . . . ?
Cd2 O13 C42 C41 179.2(3) 2_667 . . . ?
C33 C41 C42 O14 72.3(6) . . . . ?
C33 C41 C42 O13 -105.8(5) . . . . ?
C47 N1 C43 C44 0.3(8) . . . . ?
Cd1 N1 C43 C44 -174.3(4) . . . . ?
N1 C43 C44 C45 0.0(9) . . . . ?
C43 C44 C45 C46 -0.3(8) . . . . ?
C43 C44 C45 C48 -179.5(5) . . . . ?
C44 C45 C46 C47 0.4(8) . . . . ?
C48 C45 C46 C47 179.5(5) . . . . ?
C43 N1 C47 C46 -0.2(7) . . . . ?
Cd1 N1 C47 C46 174.7(4) . . . . ?
C45 C46 C47 N1 -0.1(8) . . . . ?
C44 C45 C48 C49 -107.1(6) . . . . ?
C46 C45 C48 C49 73.8(7) . . . . ?
C45 C48 C49 C50 179.1(5) . . . . ?
C48 C49 C50 C54 68.0(8) . . . . ?
C48 C49 C50 C51 -111.2(7) . . . . ?
C54 C50 C51 C52 -0.5(9) . . . . ?
C49 C50 C51 C52 178.7(5) . . . . ?
C53 N2 C52 C51 0.0(8) . . . . ?
Cd1 N2 C52 C51 -176.7(4) 1_445 . . . ?
C50 C51 C52 N2 0.6(9) . . . . ?
C52 N2 C53 C54 -0.7(8) . . . . ?
Cd1 N2 C53 C54 175.9(4) 1_445 . . . ?
C51 C50 C54 C53 -0.2(9) . . . . ?
C49 C50 C54 C53 -179.3(5) . . . . ?
N2 C53 C54 C50 0.8(9) . . . . ?
C59 N3 C55 C56 1.3(7) . . . . ?
Cd2 N3 C55 C56 178.6(4) . . . . ?
N3 C55 C56 C57 -0.3(8) . . . . ?
C55 C56 C57 C58 -1.3(7) . . . . ?
C55 C56 C57 C60 176.6(4) . . . . ?
C56 C57 C58 C59 1.7(7) . . . . ?
C60 C57 C58 C59 -176.2(5) . . . . ?
C55 N3 C59 C58 -0.9(8) . . . . ?
Cd2 N3 C59 C58 -178.0(4) . . . . ?
C57 C58 C59 N3 -0.6(8) . . . . ?
C58 C57 C60 C61 105.8(6) . . . . ?
C56 C57 C60 C61 -71.9(6) . . . . ?
C57 C60 C61 C62 -175.5(4) . . . . ?
C60 C61 C62 C63 -110.1(6) . . . . ?
C60 C61 C62 C66 72.9(6) . . . . ?
C66 C62 C63 C64 -2.3(7) . . . . ?
C61 C62 C63 C64 -179.5(5) . . . . ?
C65 N4 C64 C63 0.3(7) . . . . ?
Cd2 N4 C64 C63 -175.5(4) 1_445 . . . ?
C62 C63 C64 N4 1.3(8) . . . . ?
C64 N4 C65 C66 -0.9(8) . . . . ?
Cd2 N4 C65 C66 174.9(4) 1_445 . . . ?
N4 C65 C66 C62 -0.3(9) . . . . ?
C63 C62 C66 C65 1.8(8) . . . . ?
C61 C62 C66 C65 179.0(5) . . . . ?
