#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/33/4513365.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_4513365
loop_
_publ_author_name
'Hu, Yu-Jing'
'Yang, Jin'
'Liu, Ying-Ying'
'Song, Shuyan'
'Ma, Jian-Fang'
_publ_section_title
;
 A Family of Capsule-Based Coordination Polymers Constructed from a New
 Tetrakis(1,2,4-triazol-ylmethyl)resorcin[4]arene Cavitand and Varied
 Dicarboxylates for Selective Metal-Ion Exchange and Luminescent
 Properties
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3822
_journal_paper_doi               10.1021/acs.cgd.5b00469
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C52 H51 Cd N12 O14.50'
_chemical_formula_sum            'C52 H51 Cd N12 O14.5'
_chemical_formula_weight         1188.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.672(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.4474(10)
_cell_length_b                   15.6808(8)
_cell_length_c                   17.7412(14)
_cell_measurement_reflns_used    5517
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2096
_cell_measurement_theta_min      3.0346
_cell_volume                     5982.3(7)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23228
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.9496
_exptl_absorpt_correction_T_min  0.8877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         10798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0744
_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)+(0.1253P)²+2.9138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2387
_reflns_number_gt                6884
_reflns_number_total             10798
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg5b00469_si_002.cif
_cod_data_source_block           Compound-1
_cod_depositor_comments
'Adding full bibliography for 4513365--4513370.cif.'
_cod_original_cell_volume        5982.3(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C52 H51 Cd N12 O14.50'
_cod_database_code               4513365
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.7634(3) 0.1606(5) 0.3311(4) 0.0697(18) Uani 1 1 d .
C2 C 0.7616(3) 0.0800(5) 0.3602(4) 0.0661(18) Uani 1 1 d .
C3 C 0.8136(3) 0.0289(5) 0.3825(3) 0.0698(19) Uani 1 1 d .
C4 C 0.8686(3) 0.0598(5) 0.3717(4) 0.0712(19) Uani 1 1 d .
H4 H 0.9039 0.0256 0.3856 0.085 Uiso 1 1 calc R
C5 C 0.8724(3) 0.1394(5) 0.3412(4) 0.073(2) Uani 1 1 d .
C6 C 0.8185(3) 0.1908(5) 0.3206(4) 0.0709(19) Uani 1 1 d .
C7 C 0.8988(3) 0.1874(5) 0.1038(5) 0.079(2) Uani 1 1 d .
C8 C 0.9015(3) 0.2036(5) 0.1817(4) 0.0693(18) Uani 1 1 d .
C9 C 0.9301(3) 0.1508(5) 0.2434(4) 0.0705(18) Uani 1 1 d .
C10 C 0.9557(3) 0.0770(6) 0.2238(4) 0.075(2) Uani 1 1 d .
H10 H 0.9757 0.0400 0.2640 0.090 Uiso 1 1 calc R
C11 C 0.9530(3) 0.0552(5) 0.1466(5) 0.075(2) Uani 1 1 d .
C12 C 0.9235(3) 0.1139(5) 0.0878(4) 0.073(2) Uani 1 1 d .
C13 C 0.8388(3) -0.1532(5) 0.0099(5) 0.0750(19) Uani 1 1 d .
C14 C 0.8881(3) -0.0957(5) 0.0305(5) 0.077(2) Uani 1 1 d .
C15 C 0.9284(3) -0.0928(6) 0.1057(5) 0.079(2) Uani 1 1 d .
C16 C 0.9175(3) -0.1451(5) 0.1623(5) 0.077(2) Uani 1 1 d .
H16 H 0.9438 -0.1417 0.2134 0.092 Uiso 1 1 calc R
C17 C 0.8676(3) -0.2040(5) 0.1454(5) 0.077(2) Uani 1 1 d .
C18 C 0.8280(3) -0.2045(5) 0.0696(5) 0.074(2) Uani 1 1 d .
C19 C 0.7035(2) -0.1810(4) 0.2411(3) 0.0513(14) Uani 1 1 d .
C20 C 0.7460(3) -0.2193(4) 0.2093(4) 0.0578(15) Uani 1 1 d .
C21 C 0.8095(3) -0.2125(4) 0.2448(5) 0.0677(18) Uani 1 1 d .
C22 C 0.8282(3) -0.1613(5) 0.3110(5) 0.072(2) Uani 1 1 d .
H22 H 0.8706 -0.1545 0.3348 0.086 Uiso 1 1 calc R
C23 C 0.7877(3) -0.1202(4) 0.3430(4) 0.0621(16) Uani 1 1 d .
C24 C 0.7253(3) -0.1296(4) 0.3070(3) 0.0531(14) Uani 1 1 d .
C25 C 0.8182(4) 0.2803(5) 0.2128(5) 0.086(2) Uani 1 1 d .
H25A H 0.7944 0.2327 0.1845 0.104 Uiso 1 1 calc R
H25B H 0.7959 0.3322 0.1923 0.104 Uiso 1 1 calc R
C26 C 0.9322(3) 0.1725(6) 0.3265(4) 0.082(2) Uani 1 1 d .
H26 H 0.9311 0.2349 0.3298 0.099 Uiso 1 1 calc R
C27 C 0.9906(4) 0.1428(7) 0.3893(5) 0.115(4) Uani 1 1 d .
H27A H 0.9881 0.1598 0.4403 0.173 Uiso 1 1 calc R
H27B H 1.0266 0.1682 0.3796 0.173 Uiso 1 1 calc R
H27C H 0.9937 0.0819 0.3874 0.173 Uiso 1 1 calc R
C28 C 0.8769(4) 0.0388(6) -0.0318(5) 0.091(2) Uani 1 1 d .
H28A H 0.8618 0.0569 -0.0863 0.110 Uiso 1 1 calc R
H28B H 0.8420 0.0399 -0.0099 0.110 Uiso 1 1 calc R
C29 C 0.9807(3) -0.0254(5) 0.1255(5) 0.081(2) Uani 1 1 d .
H29 H 0.9921 -0.0141 0.0771 0.097 Uiso 1 1 calc R
C30 C 1.0393(3) -0.0538(6) 0.1873(6) 0.100(3) Uani 1 1 d .
H30A H 1.0696 -0.0089 0.1964 0.150 Uiso 1 1 calc R
H30B H 1.0557 -0.1038 0.1691 0.150 Uiso 1 1 calc R
H30C H 1.0296 -0.0666 0.2353 0.150 Uiso 1 1 calc R
C31 C 0.7247(3) -0.2360(5) 0.0698(4) 0.0717(18) Uani 1 1 d .
H31A H 0.6883 -0.2553 0.0291 0.086 Uiso 1 1 calc R
H31B H 0.7227 -0.1743 0.0722 0.086 Uiso 1 1 calc R
C32 C 0.8545(3) -0.2593(5) 0.2087(5) 0.082(2) Uani 1 1 d .
H32 H 0.8323 -0.3097 0.1821 0.098 Uiso 1 1 calc R
C33 C 0.9117(4) -0.2919(7) 0.2702(7) 0.123(4) Uani 1 1 d .
H33A H 0.9385 -0.3202 0.2446 0.185 Uiso 1 1 calc R
H33B H 0.8994 -0.3314 0.3043 0.185 Uiso 1 1 calc R
H33C H 0.9334 -0.2449 0.3006 0.185 Uiso 1 1 calc R
C34 C 0.6693(3) -0.0031(5) 0.3158(4) 0.0693(18) Uani 1 1 d .
H34A H 0.6768 0.0068 0.2653 0.083 Uiso 1 1 calc R
H34B H 0.6257 0.0084 0.3098 0.083 Uiso 1 1 calc R
C35 C 0.8092(3) -0.0599(5) 0.4124(4) 0.0731(19) Uani 1 1 d .
H35 H 0.7761 -0.0587 0.4383 0.088 Uiso 1 1 calc R
C36 C 0.8686(4) -0.0896(7) 0.4749(5) 0.110(3) Uani 1 1 d .
H36A H 0.8627 -0.1464 0.4915 0.165 Uiso 1 1 calc R
H36B H 0.8773 -0.0518 0.5193 0.165 Uiso 1 1 calc R
H36C H 0.9030 -0.0891 0.4527 0.165 Uiso 1 1 calc R
C37 C 0.7084(3) 0.2193(5) 0.3157(4) 0.082(2) Uani 1 1 d .
H37A H 0.6907 0.2160 0.3594 0.098 Uiso 1 1 calc R
H37B H 0.7222 0.2774 0.3125 0.098 Uiso 1 1 calc R
C38 C 0.8696(4) 0.2516(6) 0.0406(5) 0.097(3) Uani 1 1 d .
C39 C 0.7992(3) -0.1626(6) -0.0727(5) 0.086(2) Uani 1 1 d .
H39A H 0.8196 -0.1357 -0.1078 0.103 Uiso 1 1 calc R
H39B H 0.7943 -0.2227 -0.0860 0.103 Uiso 1 1 calc R
C40 C 0.6346(2) -0.1976(4) 0.2063(3) 0.0551(14) Uani 1 1 d .
H40A H 0.6280 -0.2581 0.1957 0.066 Uiso 1 1 calc R
H40B H 0.6130 -0.1817 0.2443 0.066 Uiso 1 1 calc R
C41 C 0.6017(3) 0.1752(5) 0.2329(4) 0.0694(18) Uani 1 1 d .
H41 H 0.5840 0.1681 0.2739 0.083 Uiso 1 1 calc R
C42 C 0.6167(4) 0.1788(6) 0.1251(4) 0.087(2) Uani 1 1 d .
H42 H 0.6101 0.1732 0.0711 0.104 Uiso 1 1 calc R
C43' C 0.9553(15) 0.449(2) 0.1015(17) 0.150(9) Uiso 0.50 1 d P
C43 C 0.7097(7) 0.2102(10) -0.0029(9) 0.076(4) Uiso 0.50 1 d P
C44' C 0.9749(14) 0.325(2) 0.0664(18) 0.154(9) Uiso 0.50 1 d P
C44 C 0.7666(7) 0.3239(10) 0.0282(9) 0.076(4) Uiso 0.50 1 d P
C45 C 0.6823(3) -0.1602(5) -0.1072(4) 0.0659(17) Uani 1 1 d .
H45 H 0.6754 -0.2175 -0.1206 0.079 Uiso 1 1 calc R
C46 C 0.6716(4) -0.0321(5) -0.0835(6) 0.098(3) Uani 1 1 d .
H46 H 0.6527 0.0190 -0.0768 0.117 Uiso 1 1 calc R
C47 C 0.5758(3) -0.1798(4) 0.0653(3) 0.0530(14) Uani 1 1 d .
H47 H 0.5658 -0.2370 0.0547 0.064 Uiso 1 1 calc R
C48 C 0.5856(3) -0.0496(4) 0.0564(4) 0.0662(17) Uani 1 1 d .
H48 H 0.5829 0.0049 0.0350 0.079 Uiso 1 1 calc R
C49 C 0.4621(3) 0.3117(5) 0.1371(6) 0.082(2) Uani 1 1 d .
C52 C 0.5108(3) 0.4852(4) 0.2946(4) 0.0619(16) Uani 1 1 d .
N1 N 0.6597(2) 0.1978(4) 0.2417(3) 0.0662(14) Uani 1 1 d .
N2 N 0.6710(3) 0.2020(5) 0.1725(4) 0.099(2) Uani 1 1 d .
N3 N 0.5724(2) 0.1639(4) 0.1585(3) 0.0664(13) Uani 1 1 d .
N4 N 0.8021(5) 0.2545(7) 0.0255(7) 0.071(3) Uiso 0.50 1 d P
N4' N 0.9096(8) 0.3233(12) 0.0585(10) 0.119(5) Uiso 0.50 1 d P
N5' N 0.9003(15) 0.406(2) 0.0825(19) 0.208(11) Uiso 0.50 1 d P
N5 N 0.7655(7) 0.1868(9) 0.0054(9) 0.097(4) Uiso 0.50 1 d P
N6' N 0.9911(14) 0.398(2) 0.0951(17) 0.180(9) Uiso 0.50 1 d P
N6 N 0.7105(7) 0.2923(9) 0.0121(8) 0.094(4) Uiso 0.50 1 d P
N7 N 0.7376(3) -0.1240(4) -0.0842(3) 0.0702(15) Uani 1 1 d .
N8 N 0.7315(3) -0.0394(4) -0.0695(5) 0.094(2) Uani 1 1 d .
N9 N 0.6387(2) -0.1048(4) -0.1087(4) 0.0710(15) Uani 1 1 d .
N10 N 0.6082(2) -0.1496(3) 0.1330(3) 0.0487(11) Uani 1 1 d .
N11 N 0.6150(3) -0.0654(3) 0.1288(3) 0.0645(13) Uani 1 1 d .
N12 N 0.5592(2) -0.1174(3) 0.0142(3) 0.0584(12) Uani 1 1 d .
O1 O 0.4553(3) 0.2515(3) 0.1779(4) 0.0936(17) Uani 1 1 d .
O2 O 0.4596(4) 0.3060(4) 0.0664(4) 0.139(3) Uani 1 1 d .
O1W O 0.5815(5) 0.1713(7) -0.0703(6) 0.182(4) Uiso 1 1 d .
O3 O 0.5282(2) 0.4801(3) 0.3691(3) 0.0794(14) Uani 1 1 d .
O2W O 0.4875(8) -0.3152(13) 0.1333(10) 0.277(7) Uiso 1 1 d .
O4 O 0.5050(2) 0.5526(3) 0.2594(3) 0.0743(12) Uani 1 1 d .
O3W O 0.7806(15) 0.027(2) 0.145(2) 0.266(13) Uiso 0.50 1 d P
05 O 0.8214(2) 0.2728(3) 0.2928(3) 0.0814(14) Uani 1 1 d .
06 O 0.8764(2) 0.2821(3) 0.1977(3) 0.0850(14) Uani 1 1 d .
07 O 0.9220(2) 0.0975(4) 0.0095(3) 0.0826(14) Uani 1 1 d .
08 O 0.8988(2) -0.0462(4) -0.0297(3) 0.0856(14) Uani 1 1 d .
09 O 0.7786(2) -0.2597(3) 0.0492(3) 0.0819(14) Uani 1 1 d .
010 O 0.72321(19) -0.2708(3) 0.1437(3) 0.0675(11) Uani 1 1 d .
011 O 0.68207(18) -0.0898(3) 0.3375(2) 0.0619(10) Uani 1 1 d .
012 O 0.7062(2) 0.0540(3) 0.3721(3) 0.0756(13) Uani 1 1 d .
Cd01 Cd 0.467508(19) 0.13132(3) 0.11898(2) 0.0509(2) Uani 1 1 d .
C50 C 0.4766(3) 0.3968(4) 0.1751(4) 0.0647(16) Uani 1 1 d .
H50 H 0.477(3) 0.457(5) 0.154(5) 0.097 Uiso 1 1 d .
C51 C 0.4962(3) 0.4025(4) 0.2511(5) 0.0642(16) Uani 1 1 d .
H51 H 0.506(4) 0.344(5) 0.288(5) 0.096 Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 C6 119.3(7) . .
C2 C1 C37 121.5(6) . .
C6 C1 C37 119.0(7) . .
C1 C2 C3 122.1(6) . .
C1 C2 012 117.1(7) . .
C3 C2 012 120.7(6) . .
C2 C3 C4 118.0(7) . .
C2 C3 C35 120.3(6) . .
C4 C3 C35 121.5(7) . .
C5 C4 C3 122.0(7) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C4 C5 C6 118.3(6) . .
C4 C5 C26 122.2(7) . .
C6 C5 C26 119.4(6) . .
05 C6 C1 120.0(7) . .
05 C6 C5 119.8(6) . .
C1 C6 C5 120.1(7) . .
C12 C7 C8 117.6(7) . .
C12 C7 C38 122.2(8) . .
C8 C7 C38 120.2(8) . .
C9 C8 C7 124.1(8) . .
C9 C8 06 119.0(7) . .
C7 C8 06 116.9(6) . .
C8 C9 C10 115.8(7) . .
C8 C9 C26 121.5(7) . .
C10 C9 C26 122.7(7) . .
C9 C10 C11 123.4(7) . .
C9 C10 H10 118.3 . .
C11 C10 H10 118.3 . .
C10 C11 C12 116.4(8) . .
C10 C11 C29 123.2(7) . .
C12 C11 C29 120.4(7) . .
C7 C12 07 118.2(7) . .
C7 C12 C11 122.6(7) . .
07 C12 C11 119.1(7) . .
C14 C13 C18 118.0(7) . .
C14 C13 C39 121.9(7) . .
C18 C13 C39 120.1(7) . .
C15 C14 C13 121.8(7) . .
C15 C14 08 120.8(7) . .
C13 C14 08 117.2(7) . .
C16 C15 C14 118.8(7) . .
C16 C15 C29 121.8(7) . .
C14 C15 C29 119.1(7) . .
C15 C16 C17 122.0(8) . .
C15 C16 H16 119.0 . .
C17 C16 H16 119.0 . .
C18 C17 C16 117.3(7) . .
C18 C17 C32 120.8(7) . .
C16 C17 C32 121.7(8) . .
09 C18 C17 120.4(7) . .
09 C18 C13 117.7(7) . .
C17 C18 C13 121.9(7) . .
C20 C19 C24 118.7(5) . .
C20 C19 C40 120.3(6) . .
C24 C19 C40 121.1(5) . .
C19 C20 C21 121.5(6) . .
C19 C20 010 117.7(5) . .
C21 C20 010 120.6(6) . .
C22 C21 C20 116.9(6) . .
C22 C21 C32 123.8(6) . .
C20 C21 C32 119.3(7) . .
C23 C22 C21 123.4(6) . .
C23 C22 H22 118.3 . .
C21 C22 H22 118.3 . .
C22 C23 C24 118.0(6) . .
C22 C23 C35 122.5(6) . .
C24 C23 C35 119.3(6) . .
C23 C24 011 120.4(6) . .
C23 C24 C19 121.4(6) . .
011 C24 C19 118.2(5) . .
06 C25 05 114.5(6) . .
06 C25 H25A 108.6 . .
05 C25 H25A 108.6 . .
06 C25 H25B 108.6 . .
05 C25 H25B 108.6 . .
H25A C25 H25B 107.6 . .
C9 C26 C27 115.3(7) . .
C9 C26 C5 108.0(6) . .
C27 C26 C5 112.5(6) . .
C9 C26 H26 106.9 . .
C27 C26 H26 106.9 . .
C5 C26 H26 106.9 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
07 C28 08 114.1(7) . .
07 C28 H28A 108.7 . .
08 C28 H28A 108.7 . .
07 C28 H28B 108.7 . .
08 C28 H28B 108.7 . .
H28A C28 H28B 107.6 . .
C11 C29 C30 113.7(7) . .
C11 C29 C15 106.8(5) . .
C30 C29 C15 114.1(7) . .
C11 C29 H29 107.3 . .
C30 C29 H29 107.3 . .
C15 C29 H29 107.3 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
09 C31 010 112.6(6) . .
09 C31 H31A 109.1 . .
010 C31 H31A 109.1 . .
09 C31 H31B 109.1 . .
010 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
C17 C32 C33 115.0(6) . .
C17 C32 C21 109.1(5) . .
C33 C32 C21 112.7(8) . .
C17 C32 H32 106.5 . .
C33 C32 H32 106.5 . .
C21 C32 H32 106.5 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
012 C34 011 112.5(6) . .
012 C34 H34A 109.1 . .
011 C34 H34A 109.1 . .
012 C34 H34B 109.1 . .
011 C34 H34B 109.1 . .
H34A C34 H34B 107.8 . .
C3 C35 C23 109.2(5) . .
C3 C35 C36 113.8(6) . .
C23 C35 C36 113.7(7) . .
C3 C35 H35 106.5 . .
C23 C35 H35 106.5 . .
C36 C35 H35 106.5 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N1 C37 C1 112.4(5) . .
N1 C37 H37A 109.1 . .
C1 C37 H37A 109.1 . .
N1 C37 H37B 109.1 . .
C1 C37 H37B 109.1 . .
H37A C37 H37B 107.9 . .
N4' C38 N4 125.0(11) . .
N4' C38 C7 104.5(9) . .
N4 C38 C7 111.4(7) . .
N7 C39 C13 111.6(5) . .
N7 C39 H39A 109.3 . .
C13 C39 H39A 109.3 . .
N7 C39 H39B 109.3 . .
C13 C39 H39B 109.3 . .
H39A C39 H39B 108.0 . .
N10 C40 C19 112.1(4) . .
N10 C40 H40A 109.2 . .
C19 C40 H40A 109.2 . .
N10 C40 H40B 109.2 . .
C19 C40 H40B 109.2 . .
H40A C40 H40B 107.9 . .
N3 C41 N1 110.6(6) . .
N3 C41 C42 39.3(4) . .
N1 C41 C42 71.3(4) . .
N3 C41 H41 124.7 . .
N1 C41 H41 124.7 . .
C42 C41 H41 163.9 . .
N3 C42 N2 116.2(6) . .
N3 C42 C41 38.9(4) . .
N2 C42 C41 77.3(5) . .
N3 C42 H42 121.9 . .
N2 C42 H42 121.9 . .
C41 C42 H42 160.7 . .
N6' C43' N5' 104(3) . .
N5 C43 N6 107.6(14) . .
N6' C44' N4' 103(3) . .
N6 C44 N4 103.1(13) . .
N9 C45 N7 110.7(6) . .
N9 C45 H45 124.6 . .
N7 C45 H45 124.6 . .
N8 C46 N9 115.0(7) . .
N8 C46 H46 122.5 . .
N9 C46 H46 122.5 . .
N10 C47 N12 109.8(5) . .
N10 C47 H47 125.1 . .
N12 C47 H47 125.1 . .
N11 C48 N12 115.0(6) . .
N11 C48 H48 122.5 . .
N12 C48 H48 122.5 . .
O1 C49 O2 124.3(7) . .
O1 C49 C50 118.1(9) . .
O2 C49 C50 117.6(8) . .
O4 C52 O3 123.1(6) . .
O4 C52 C51 120.8(7) . .
O3 C52 C51 116.1(7) . .
O4 C52 Cd01 62.2(3) . 2_655
O3 C52 Cd01 61.0(3) . 2_655
C51 C52 Cd01 175.7(5) . 2_655
C41 N1 N2 110.4(5) . .
C41 N1 C37 128.3(5) . .
N2 N1 C37 121.3(5) . .
C42 N2 N1 101.0(5) . .
C41 N3 C42 101.8(6) . .
C41 N3 Cd01 120.6(4) . .
C42 N3 Cd01 137.5(5) . .
N5 N4 C44 109.0(12) . .
N5 N4 C38 123.7(11) . .
C44 N4 C38 127.3(11) . .
N5' N4' C38 132(2) . .
N5' N4' C44' 101(2) . .
C38 N4' C44' 127.0(19) . .
C43' N5' N4' 109(3) . .
C43 N5 N4 108.3(14) . .
C43' N6' C44' 122(3) . .
C44 N6 C43 111.8(14) . .
C45 N7 N8 109.9(5) . .
C45 N7 C39 129.0(6) . .
N8 N7 C39 121.0(6) . .
C46 N8 N7 101.7(6) . .
C45 N9 C46 102.5(6) . .
C45 N9 Cd01 128.1(5) . 3_655
C46 N9 Cd01 127.6(5) . 3_655
C47 N10 N11 110.5(5) . .
C47 N10 C40 127.3(5) . .
N11 N10 C40 122.2(5) . .
C48 N11 N10 102.2(5) . .
C47 N12 C48 102.4(5) . .
C47 N12 Cd01 125.7(4) . 3_655
C48 N12 Cd01 126.9(4) . 3_655
C49 O1 Cd01 108.9(5) . .
C52 O3 Cd01 91.3(4) . 2_655
C52 O4 Cd01 91.3(4) . 2_655
C6 05 C25 116.3(6) . .
C25 06 C8 117.8(6) . .
C12 07 C28 116.4(5) . .
C14 08 C28 114.1(5) . .
C18 09 C31 117.1(5) . .
C20 010 C31 116.5(5) . .
C24 011 C34 115.8(4) . .
C2 012 C34 116.7(5) . .
O1 Cd01 N12 122.8(2) . 3_655
O1 Cd01 N3 85.5(2) . .
N12 Cd01 N3 106.14(19) 3_655 .
O1 Cd01 N9 85.8(2) . 3_655
N12 Cd01 N9 86.79(19) 3_655 3_655
N3 Cd01 N9 166.9(2) . 3_655
O1 Cd01 O3 144.6(2) . 2_645
N12 Cd01 O3 89.32(18) 3_655 2_645
N3 Cd01 O3 100.47(18) . 2_645
N9 Cd01 O3 81.14(18) 3_655 2_645
O1 Cd01 O4 92.7(2) . 2_645
N12 Cd01 O4 143.62(17) 3_655 2_645
N3 Cd01 O4 82.24(19) . 2_645
N9 Cd01 O4 88.39(19) 3_655 2_645
O3 Cd01 O4 54.31(17) 2_645 2_645
O1 Cd01 C52 118.5(2) . 2_645
N12 Cd01 C52 117.1(2) 3_655 2_645
N3 Cd01 C52 90.77(19) . 2_645
N9 Cd01 C52 84.76(19) 3_655 2_645
O3 Cd01 C52 27.77(18) 2_645 2_645
O4 Cd01 C52 26.55(19) 2_645 2_645
C51 C50 C49 119.8(8) . .
C51 C50 H50 107(5) . .
C49 C50 H50 133(5) . .
C50 C51 C52 123.7(7) . .
C50 C51 H51 121(4) . .
C52 C51 H51 116(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.370(10) .
C1 C6 1.385(9) .
C1 C37 1.501(11) .
C2 C3 1.377(10) .
C2 012 1.382(7) .
C3 C4 1.389(9) .
C3 C35 1.502(10) .
C4 C5 1.373(10) .
C4 H4 0.9300 .
C5 C6 1.413(10) .
C5 C26 1.530(9) .
C6 05 1.385(9) .
C7 C12 1.344(11) .
C7 C8 1.389(10) .
C7 C38 1.509(11) .
C8 C9 1.376(9) .
C8 06 1.416(9) .
C9 C10 1.381(11) .
C9 C26 1.499(11) .
C10 C11 1.395(10) .
C10 H10 0.9300 .
C11 C12 1.407(10) .
C11 C29 1.503(11) .
C12 07 1.403(9) .
C13 C14 1.392(11) .
C13 C18 1.405(11) .
C13 C39 1.487(11) .
C14 C15 1.381(11) .
C14 08 1.397(9) .
C15 C16 1.371(11) .
C15 C29 1.544(11) .
C16 C17 1.418(10) .
C16 H16 0.9300 .
C17 C18 1.383(11) .
C17 C32 1.514(10) .
C18 09 1.371(8) .
C19 C20 1.378(8) .
C19 C24 1.388(8) .
C19 C40 1.514(7) .
C20 C21 1.387(9) .
C20 010 1.389(8) .
C21 C22 1.385(11) .
C21 C32 1.529(10) .
C22 C23 1.363(10) .
C22 H22 0.9300 .
C23 C24 1.371(8) .
C23 C35 1.518(10) .
C24 011 1.387(7) .
C25 06 1.406(9) .
C25 05 1.405(9) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.529(10) .
C26 H26 0.9800 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 07 1.409(10) .
C28 08 1.417(10) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.516(11) .
C29 H29 0.9800 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 09 1.410(7) .
C31 010 1.430(8) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.515(11) .
C32 H32 0.9800 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 012 1.418(7) .
C34 011 1.420(9) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.542(10) .
C35 H35 0.9800 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 N1 1.485(8) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 N4' 1.417(19) .
C38 N4 1.461(14) .
C39 N7 1.469(9) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 N10 1.472(7) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 N3 1.307(8) .
C41 N1 1.314(8) .
C41 C42 2.036(10) .
C41 H41 0.9300 .
C42 N3 1.316(9) .
C42 N2 1.317(9) .
C42 H42 0.9300 .
C43' N6' 1.16(3) .
C43' N5' 1.36(4) .
C43 N5 1.272(19) .
C43 N6 1.31(2) .
C44' N6' 1.26(4) .
C44' N4' 1.43(3) .
C44 N6 1.307(19) .
C44 N4 1.357(17) .
C45 N9 1.305(9) .
C45 N7 1.319(8) .
C45 H45 0.9300 .
C46 N8 1.301(9) .
C46 N9 1.363(9) .
C46 H46 0.9300 .
C47 N10 1.302(7) .
C47 N12 1.313(8) .
C47 H47 0.9300 .
C48 N11 1.289(8) .
C48 N12 1.336(8) .
C48 H48 0.9300 .
C49 O1 1.226(10) .
C49 O2 1.244(11) .
C49 C50 1.489(10) .
C52 O4 1.217(8) .
C52 O3 1.269(8) .
C52 C51 1.497(9) .
C52 Cd01 2.722(6) 2_655
N1 N2 1.326(8) .
N3 Cd01 2.314(5) .
N4 N5 1.327(17) .
N4' N5' 1.40(3) .
N7 N8 1.367(8) .
N9 Cd01 2.374(5) 3_655
N10 N11 1.334(6) .
N12 Cd01 2.275(5) 3_655
O1 Cd01 2.211(5) .
O3 Cd01 2.381(5) 2_655
O4 Cd01 2.408(5) 2_655
Cd01 N12 2.275(5) 3_655
Cd01 N9 2.374(5) 3_655
Cd01 O3 2.381(5) 2_645
Cd01 O4 2.408(5) 2_645
Cd01 C52 2.722(6) 2_645
C50 C51 1.295(10) .
C50 H50 1.02(8) .
C51 H51 1.11(8) .
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
C6 C1 C2 C3 2.5(10) . .
C37 C1 C2 C3 -173.0(6) . .
C6 C1 C2 012 177.9(5) . .
C37 C1 C2 012 2.4(8) . .
C1 C2 C3 C4 -2.5(9) . .
012 C2 C3 C4 -177.7(5) . .
C1 C2 C3 C35 -178.5(6) . .
012 C2 C3 C35 6.3(9) . .
C2 C3 C4 C5 1.1(10) . .
C35 C3 C4 C5 177.1(6) . .
C3 C4 C5 C6 0.2(10) . .
C3 C4 C5 C26 -177.8(6) . .
C2 C1 C6 05 -178.6(5) . .
C37 C1 C6 05 -3.0(9) . .
C2 C1 C6 C5 -1.0(9) . .
C37 C1 C6 C5 174.5(6) . .
C4 C5 C6 05 177.3(6) . .
C26 C5 C6 05 -4.7(9) . .
C4 C5 C6 C1 -0.3(10) . .
C26 C5 C6 C1 177.8(6) . .
C12 C7 C8 C9 2.7(10) . .
C38 C7 C8 C9 -176.6(6) . .
C12 C7 C8 06 178.9(6) . .
C38 C7 C8 06 -0.5(9) . .
C7 C8 C9 C10 -1.5(10) . .
06 C8 C9 C10 -177.5(5) . .
C7 C8 C9 C26 179.1(6) . .
06 C8 C9 C26 3.1(9) . .
C8 C9 C10 C11 -0.7(9) . .
C26 C9 C10 C11 178.7(6) . .
C9 C10 C11 C12 1.5(9) . .
C9 C10 C11 C29 -179.8(6) . .
C8 C7 C12 07 -178.9(6) . .
C38 C7 C12 07 0.4(10) . .
C8 C7 C12 C11 -1.8(10) . .
C38 C7 C12 C11 177.5(6) . .
C10 C11 C12 C7 -0.1(10) . .
C29 C11 C12 C7 -178.9(6) . .
C10 C11 C12 07 176.9(5) . .
C29 C11 C12 07 -1.9(9) . .
C18 C13 C14 C15 4.7(10) . .
C39 C13 C14 C15 -173.7(7) . .
C18 C13 C14 08 178.9(6) . .
C39 C13 C14 08 0.5(10) . .
C13 C14 C15 C16 -3.3(11) . .
08 C14 C15 C16 -177.3(6) . .
C13 C14 C15 C29 -177.9(7) . .
08 C14 C15 C29 8.1(11) . .
C14 C15 C16 C17 2.3(11) . .
C29 C15 C16 C17 176.7(6) . .
C15 C16 C17 C18 -2.7(10) . .
C15 C16 C17 C32 -177.8(7) . .
C16 C17 C18 09 -179.7(6) . .
C32 C17 C18 09 -4.5(9) . .
C16 C17 C18 C13 4.2(10) . .
C32 C17 C18 C13 179.4(6) . .
C14 C13 C18 09 178.6(6) . .
C39 C13 C18 09 -3.0(9) . .
C14 C13 C18 C17 -5.2(10) . .
C39 C13 C18 C17 173.3(6) . .
C24 C19 C20 C21 4.7(9) . .
C40 C19 C20 C21 -173.1(5) . .
C24 C19 C20 010 179.6(5) . .
C40 C19 C20 010 1.8(8) . .
C19 C20 C21 C22 -3.8(9) . .
010 C20 C21 C22 -178.6(5) . .
C19 C20 C21 C32 177.5(6) . .
010 C20 C21 C32 2.8(9) . .
C20 C21 C22 C23 1.8(9) . .
C32 C21 C22 C23 -179.6(6) . .
C21 C22 C23 C24 -0.8(10) . .
C21 C22 C23 C35 -176.0(6) . .
C22 C23 C24 011 179.5(5) . .
C35 C23 C24 011 -5.2(9) . .
C22 C23 C24 C19 1.6(9) . .
C35 C23 C24 C19 177.0(5) . .
C20 C19 C24 C23 -3.6(8) . .
C40 C19 C24 C23 174.2(5) . .
C20 C19 C24 011 178.5(5) . .
C40 C19 C24 011 -3.7(8) . .
C8 C9 C26 C27 -147.0(7) . .
C10 C9 C26 C27 33.7(9) . .
C8 C9 C26 C5 86.3(8) . .
C10 C9 C26 C5 -93.0(8) . .
C4 C5 C26 C9 92.1(8) . .
C6 C5 C26 C9 -85.9(8) . .
C4 C5 C26 C27 -36.2(11) . .
C6 C5 C26 C27 145.8(8) . .
C10 C11 C29 C30 -33.2(9) . .
C12 C11 C29 C30 145.5(6) . .
C10 C11 C29 C15 93.5(8) . .
C12 C11 C29 C15 -87.8(7) . .
C16 C15 C29 C11 -89.5(8) . .
C14 C15 C29 C11 84.8(8) . .
C16 C15 C29 C30 36.9(10) . .
C14 C15 C29 C30 -148.7(7) . .
C18 C17 C32 C33 147.5(8) . .
C16 C17 C32 C33 -37.6(10) . .
C18 C17 C32 C21 -84.7(9) . .
C16 C17 C32 C21 90.3(8) . .
C22 C21 C32 C17 -92.8(8) . .
C20 C21 C32 C17 85.8(8) . .
C22 C21 C32 C33 36.3(9) . .
C20 C21 C32 C33 -145.1(7) . .
C2 C3 C35 C23 84.3(8) . .
C4 C3 C35 C23 -91.6(7) . .
C2 C3 C35 C36 -147.4(7) . .
C4 C3 C35 C36 36.7(10) . .
C22 C23 C35 C3 89.6(8) . .
C24 C23 C35 C3 -85.6(7) . .
C22 C23 C35 C36 -38.7(9) . .
C24 C23 C35 C36 146.2(6) . .
C2 C1 C37 N1 -77.7(8) . .
C6 C1 C37 N1 106.8(7) . .
C12 C7 C38 N4' -113.0(11) . .
C8 C7 C38 N4' 66.2(11) . .
C12 C7 C38 N4 109.4(9) . .
C8 C7 C38 N4 -71.3(10) . .
C14 C13 C39 N7 -106.2(8) . .
C18 C13 C39 N7 75.4(9) . .
C20 C19 C40 N10 -77.0(7) . .
C24 C19 C40 N10 105.2(6) . .
N1 C41 C42 N3 -178.3(8) . .
N3 C41 C42 N2 177.5(9) . .
N1 C41 C42 N2 -0.8(6) . .
N3 C41 N1 N2 -0.3(9) . .
C42 C41 N1 N2 0.8(6) . .
N3 C41 N1 C37 178.1(7) . .
C42 C41 N1 C37 179.3(8) . .
C1 C37 N1 C41 119.2(8) . .
C1 C37 N1 N2 -62.5(9) . .
N3 C42 N2 N1 2.5(11) . .
C41 C42 N2 N1 0.8(6) . .
C41 N1 N2 C42 -1.3(9) . .
C37 N1 N2 C42 -179.8(7) . .
N1 C41 N3 C42 1.7(9) . .
N1 C41 N3 Cd01 -176.3(4) . .
C42 C41 N3 Cd01 -178.1(8) . .
N2 C42 N3 C41 -2.7(10) . .
N2 C42 N3 Cd01 174.8(6) . .
C41 C42 N3 Cd01 177.5(10) . .
N6 C44 N4 N5 2.2(16) . .
N6 C44 N4 C38 -178.5(11) . .
N4' C38 N4 N5 176.9(13) . .
C7 C38 N4 N5 -56.1(15) . .
N4' C38 N4 C44 -2.3(19) . .
C7 C38 N4 C44 124.7(13) . .
N4 C38 N4' N5' 16(3) . .
C7 C38 N4' N5' -114(2) . .
N4 C38 N4' C44' -173.6(19) . .
C7 C38 N4' C44' 57(2) . .
N6' C44' N4' N5' 4(3) . .
N6' C44' N4' C38 -169(2) . .
N6' C43' N5' N4' -4(4) . .
C38 N4' N5' C43' 173(2) . .
C44' N4' N5' C43' 0(3) . .
N6 C43 N5 N4 -0.3(17) . .
C44 N4 N5 C43 -1.2(17) . .
C38 N4 N5 C43 179.5(11) . .
N5' C43' N6' C44' 8(5) . .
N4' C44' N6' C43' -8(4) . .
N4 C44 N6 C43 -2.5(17) . .
N5 C43 N6 C44 1.9(19) . .
N9 C45 N7 N8 -0.3(8) . .
N9 C45 N7 C39 178.7(7) . .
C13 C39 N7 C45 -119.9(8) . .
C13 C39 N7 N8 59.0(10) . .
N9 C46 N8 N7 -2.2(10) . .
C45 N7 N8 C46 1.5(9) . .
C39 N7 N8 C46 -177.6(7) . .
N7 C45 N9 C46 -1.0(8) . .
N7 C45 N9 Cd01 -166.4(5) . 3_655
N8 C46 N9 C45 2.1(10) . .
N8 C46 N9 Cd01 167.6(6) . 3_655
N12 C47 N10 N11 -0.7(7) . .
N12 C47 N10 C40 178.7(5) . .
C19 C40 N10 C47 127.3(6) . .
C19 C40 N10 N11 -53.4(7) . .
N12 C48 N11 N10 1.5(8) . .
C47 N10 N11 C48 -0.5(6) . .
C40 N10 N11 C48 -179.8(5) . .
N10 C47 N12 C48 1.5(7) . .
N10 C47 N12 Cd01 157.5(4) . 3_655
N11 C48 N12 C47 -1.9(8) . .
N11 C48 N12 Cd01 -157.6(5) . 3_655
O2 C49 O1 Cd01 17.4(10) . .
C50 C49 O1 Cd01 -160.2(5) . .
O4 C52 O3 Cd01 2.3(7) . 2_655
C51 C52 O3 Cd01 -176.5(5) . 2_655
O3 C52 O4 Cd01 -2.3(7) . 2_655
C51 C52 O4 Cd01 176.5(5) . 2_655
C1 C6 05 C25 -101.4(7) . .
C5 C6 05 C25 81.0(8) . .
06 C25 05 C6 -93.1(8) . .
05 C25 06 C8 92.1(8) . .
C9 C8 06 C25 -79.2(8) . .
C7 C8 06 C25 104.4(7) . .
C7 C12 07 C28 -103.3(8) . .
C11 C12 07 C28 79.5(8) . .
08 C28 07 C12 -93.9(8) . .
C15 C14 08 C28 -83.6(9) . .
C13 C14 08 C28 102.2(8) . .
07 C28 08 C14 93.7(7) . .
C17 C18 09 C31 80.7(8) . .
C13 C18 09 C31 -103.1(7) . .
010 C31 09 C18 -93.8(8) . .
C19 C20 010 C31 104.8(6) . .
C21 C20 010 C31 -80.2(7) . .
09 C31 010 C20 94.3(6) . .
C23 C24 011 C34 82.8(7) . .
C19 C24 011 C34 -99.2(6) . .
012 C34 011 C24 -94.1(6) . .
C1 C2 012 C34 103.5(7) . .
C3 C2 012 C34 -81.0(8) . .
011 C34 012 C2 92.2(7) . .
C49 O1 Cd01 N12 -32.0(6) . 3_655
C49 O1 Cd01 N3 74.4(5) . .
C49 O1 Cd01 N9 -115.5(5) . 3_655
C49 O1 Cd01 O3 176.2(5) . 2_645
C49 O1 Cd01 O4 156.4(5) . 2_645
C49 O1 Cd01 C52 162.8(5) . 2_645
C41 N3 Cd01 O1 57.7(6) . .
C42 N3 Cd01 O1 -119.5(8) . .
C41 N3 Cd01 N12 -179.4(5) . 3_655
C42 N3 Cd01 N12 3.4(8) . 3_655
C41 N3 Cd01 N9 8.9(12) . 3_655
C42 N3 Cd01 N9 -168.3(9) . 3_655
C41 N3 Cd01 O3 -87.1(6) . 2_645
C42 N3 Cd01 O3 95.7(8) . 2_645
C41 N3 Cd01 O4 -35.7(6) . 2_645
C42 N3 Cd01 O4 147.1(8) . 2_645
C41 N3 Cd01 C52 -60.9(6) . 2_645
C42 N3 Cd01 C52 121.9(8) . 2_645
O1 C49 C50 C51 16.4(10) . .
O2 C49 C50 C51 -161.4(8) . .
C49 C50 C51 C52 -178.8(6) . .
O4 C52 C51 C50 -0.3(10) . .
O3 C52 C51 C50 178.5(6) . .
Cd01 C52 C51 C50 133(7) 2_655 .
