#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:29:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180396 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/65/7206551.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_7206551
loop_
_publ_author_name
'Xiang, Hua'
'Gao, Wen-Yang'
'Zhong, Di-Chang'
'Jiang, Long'
'Lu, Tong-Bu'
_publ_section_title
;
 The diverse structures of Cd(ii) coordination polymers with
 1,3,5-benzenetribenzoate tuned by organic bases
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5825
_journal_paper_doi               10.1039/c1ce05541k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '(C54 H30 Cd3 O12), 7(C3 H7 N O)'
_chemical_formula_sum            'C75 H79 Cd3 N7 O19'
_chemical_formula_weight         1719.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 97.121(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.713(11)
_cell_length_b                   17.135(7)
_cell_length_c                   15.277(6)
_cell_measurement_reflns_used    3494
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.38
_cell_volume                     7718(5)
_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      110(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17251
_diffrn_reflns_theta_full        26.94
_diffrn_reflns_theta_max         26.94
_diffrn_reflns_theta_min         1.37
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.7574
_exptl_absorpt_correction_T_min  0.7058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.620
_refine_diff_density_min         -1.753
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         8070
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0759
_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)+(0.0722P)²+195.8524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2191
_reflns_number_gt                5529
_reflns_number_total             8070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05541k.txt
_cod_data_source_block           1
_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      C2/c
_cod_database_code               7206551
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8450(3) 0.6851(5) 0.5889(6) 0.0313(13) Uani 1 1 d U . .
C2 C 0.8763(3) 0.6161(5) 0.5925(6) 0.0310(15) Uani 1 1 d U . .
C3 C 0.9212(3) 0.6219(5) 0.6317(6) 0.0345(19) Uani 1 1 d . . .
H3 H 0.9329 0.6706 0.6538 0.041 Uiso 1 1 calc R . .
C4 C 0.9481(2) 0.5568(5) 0.6381(6) 0.0360(19) Uani 1 1 d . . .
H4 H 0.9786 0.5612 0.6645 0.043 Uiso 1 1 calc R . .
C5 C 0.9320(2) 0.4843(5) 0.6072(6) 0.0347(19) Uani 1 1 d . . .
C6 C 0.8877(3) 0.4808(5) 0.5663(7) 0.043(2) Uani 1 1 d . . .
H6 H 0.8759 0.4326 0.5429 0.052 Uiso 1 1 calc R . .
C7 C 0.8606(3) 0.5465(5) 0.5590(6) 0.041(2) Uani 1 1 d . . .
H7 H 0.8305 0.5429 0.5301 0.049 Uiso 1 1 calc R . .
C8 C 1.2279(3) 0.3419(5) 0.6771(6) 0.0324(18) Uani 1 1 d . . .
C9 C 1.1773(2) 0.3415(5) 0.6662(6) 0.0337(19) Uani 1 1 d . . .
C10 C 1.1541(3) 0.4046(5) 0.6964(6) 0.037(2) Uani 1 1 d . . .
H10 H 1.1706 0.4467 0.7253 0.044 Uiso 1 1 calc R . .
C11 C 1.1072(3) 0.4063(5) 0.6843(6) 0.0375(12) Uani 1 1 d U . .
H11 H 1.0917 0.4496 0.7053 0.045 Uiso 1 1 calc R . .
C12 C 1.0828(3) 0.3462(5) 0.6423(6) 0.0378(11) Uani 1 1 d U . .
C13 C 1.1058(3) 0.2838(5) 0.6087(6) 0.0380(11) Uani 1 1 d U . .
H13 H 1.0893 0.2433 0.5768 0.046 Uiso 1 1 calc R . .
C14 C 1.1529(3) 0.2812(5) 0.6222(6) 0.0377(12) Uani 1 1 d U . .
H14 H 1.1685 0.2380 0.6012 0.045 Uiso 1 1 calc R . .
C15 C 0.8700(5) -0.0206(8) 0.6625(16) 0.0318(18) Uani 0.528(10) 1 d PDU . 1
C16 C 0.8954(3) 0.0563(4) 0.6666(8) 0.0318(17) Uani 0.528(10) 1 d PGDU . 1
C17 C 0.9368(3) 0.0588(4) 0.6332(7) 0.0319(17) Uani 0.528(10) 1 d PGU . 1
H17A H 0.9496 0.0122 0.6135 0.038 Uiso 0.528(10) 1 calc PR . 1
C18 C 0.9594(3) 0.1294(6) 0.6286(7) 0.0318(18) Uani 0.528(10) 1 d PGU . 1
H18A H 0.9877 0.1311 0.6058 0.038 Uiso 0.528(10) 1 calc PR . 1
C19 C 0.9406(3) 0.1976(4) 0.6574(7) 0.0313(18) Uani 0.528(10) 1 d PGDU . 1
C20 C 0.8991(3) 0.1951(5) 0.6908(7) 0.0317(18) Uani 0.528(10) 1 d PGU . 1
H20A H 0.8863 0.2417 0.7105 0.038 Uiso 0.528(10) 1 calc PR . 1
C21 C 0.8765(3) 0.1245(6) 0.6954(7) 0.0319(17) Uani 0.528(10) 1 d PGU . 1
H21A H 0.8482 0.1228 0.7182 0.038 Uiso 0.528(10) 1 calc PR . 1
O5 O 0.8892(4) -0.0810(7) 0.6496(11) 0.048(3) Uani 0.528(10) 1 d PDU . 1
O6 O 0.8305(4) -0.0201(8) 0.6866(11) 0.042(3) Uani 0.528(10) 1 d PDU . 1
C15' C 0.8699(5) -0.0231(8) 0.6774(16) 0.031(2) Uani 0.472(10) 1 d PDU . 2
C16' C 0.8939(3) 0.0526(5) 0.6599(8) 0.030(4) Uani 0.472(10) 1 d PGDU . 2
C17' C 0.9396(3) 0.0614(5) 0.6910(8) 0.035(4) Uani 0.472(10) 1 d PGU . 2
H17B H 0.9558 0.0197 0.7213 0.042 Uiso 0.472(10) 1 calc PR . 2
C18' C 0.9615(3) 0.1313(6) 0.6778(8) 0.032(2) Uani 0.472(10) 1 d PGU . 2
H18B H 0.9927 0.1374 0.6990 0.038 Uiso 0.472(10) 1 calc PR . 2
C19' C 0.9377(3) 0.1924(5) 0.6334(8) 0.032(2) Uani 0.472(10) 1 d PGDU . 2
C20' C 0.8920(3) 0.1835(5) 0.6024(7) 0.033(2) Uani 0.472(10) 1 d PGU . 2
H20B H 0.8758 0.2252 0.5721 0.039 Uiso 0.472(10) 1 calc PR . 2
C21' C 0.8701(3) 0.1136(6) 0.6156(8) 0.033(2) Uani 0.472(10) 1 d PGU . 2
H21B H 0.8389 0.1075 0.5944 0.040 Uiso 0.472(10) 1 calc PR . 2
O5' O 0.8904(5) -0.0797(8) 0.7086(12) 0.044(4) Uani 0.472(10) 1 d PDU . 2
O6' O 0.8291(5) -0.0277(10) 0.6398(12) 0.041(4) Uani 0.472(10) 1 d PDU . 2
C22 C 0.9596(3) 0.4121(5) 0.6180(7) 0.042(2) Uani 1 1 d . . .
C23 C 1.0073(3) 0.4142(5) 0.6205(6) 0.0370(19) Uani 1 1 d U . .
H23 H 1.0223 0.4624 0.6132 0.044 Uiso 1 1 calc R . .
C24 C 1.0325(3) 0.3453(5) 0.6337(6) 0.040(2) Uani 1 1 d U . .
C25 C 1.0103(3) 0.2747(6) 0.6397(6) 0.044(2) Uani 1 1 d U . .
H25 H 1.0274 0.2277 0.6456 0.053 Uiso 1 1 calc R . .
C26 C 0.9625(3) 0.2713(6) 0.6372(6) 0.041(2) Uani 1 1 d DU . .
C27 C 0.9388(3) 0.3411(5) 0.6282(6) 0.039(2) Uani 1 1 d U . .
H27 H 0.9069 0.3400 0.6290 0.046 Uiso 1 1 calc R . .
C28 C 0.7885(4) 0.9253(6) 0.4715(7) 0.051(2) Uani 1 1 d U . .
H28 H 0.7586 0.9450 0.4708 0.062 Uiso 1 1 calc R . .
C29 C 0.8082(6) 1.0454(10) 0.4025(11) 0.103(5) Uani 1 1 d U . .
H29A H 0.8113 1.0455 0.3393 0.155 Uiso 1 1 calc R . .
H29B H 0.8291 1.0839 0.4327 0.155 Uiso 1 1 calc R . .
H29C H 0.7770 1.0588 0.4109 0.155 Uiso 1 1 calc R . .
C30 C 0.8651(4) 0.9445(8) 0.4358(9) 0.073(3) Uani 1 1 d U . .
H30A H 0.8700 0.8938 0.4651 0.109 Uiso 1 1 calc R . .
H30B H 0.8858 0.9831 0.4664 0.109 Uiso 1 1 calc R . .
H30C H 0.8710 0.9400 0.3743 0.109 Uiso 1 1 calc R . .
C31 C 0.8711(9) 0.7425(15) 0.8104(18) 0.080(4) Uani 0.334(11) 1 d PDU A 1
H31A H 0.8797 0.7193 0.7585 0.096 Uiso 0.334(11) 1 calc PR A 1
C32 C 0.9042(13) 0.6317(16) 0.907(2) 0.088(5) Uani 0.334(11) 1 d PDU A 1
H32A H 0.9153 0.6166 0.8514 0.132 Uiso 0.334(11) 1 d PR A 1
H32B H 0.8821 0.5930 0.9219 0.132 Uiso 0.334(11) 1 d PR A 1
H32C H 0.9297 0.6340 0.9540 0.132 Uiso 0.334(11) 1 d PR A 1
C33 C 0.8663(14) 0.743(2) 0.9740(18) 0.083(5) Uani 0.334(11) 1 d PDU A 1
H33A H 0.8566 0.7971 0.9600 0.124 Uiso 0.334(11) 1 d PR A 1
H33B H 0.8933 0.7439 1.0178 0.124 Uiso 0.334(11) 1 d PR A 1
H33C H 0.8418 0.7152 0.9978 0.124 Uiso 0.334(11) 1 d PR A 1
N2 N 0.8804(8) 0.7073(13) 0.8942(16) 0.084(4) Uani 0.334(11) 1 d PDU A 1
O8 O 0.8487(9) 0.8128(15) 0.809(2) 0.075(3) Uani 0.334(11) 1 d PDU A 1
C31' C 0.8850(5) 0.7777(10) 0.8315(10) 0.079(3) Uani 0.666(11) 1 d PDU A 2
H31B H 0.9052 0.8209 0.8363 0.095 Uiso 0.666(11) 1 calc PR A 2
C32' C 0.9476(5) 0.6896(13) 0.8840(13) 0.089(4) Uani 0.666(11) 1 d PDU A 2
H32D H 0.9658 0.7307 0.8609 0.133 Uiso 0.666(11) 1 calc PR A 2
H32E H 0.9569 0.6386 0.8633 0.133 Uiso 0.666(11) 1 calc PR A 2
H32F H 0.9522 0.6907 0.9487 0.133 Uiso 0.666(11) 1 calc PR A 2
C33' C 0.8699(6) 0.6331(12) 0.8427(15) 0.097(4) Uani 0.666(11) 1 d PDU A 2
H33D H 0.8433 0.6444 0.8000 0.146 Uiso 0.666(11) 1 calc PR A 2
H33E H 0.8600 0.6198 0.8998 0.146 Uiso 0.666(11) 1 calc PR A 2
H33F H 0.8866 0.5890 0.8216 0.146 Uiso 0.666(11) 1 calc PR A 2
N2' N 0.8996(5) 0.7024(8) 0.8530(9) 0.083(3) Uani 0.666(11) 1 d PDU A 2
O8' O 0.8396(5) 0.7862(9) 0.8029(10) 0.075(3) Uani 0.666(11) 1 d PDU A 2
C34 C 0.7667(6) 0.4311(10) 0.3976(12) 0.107(2) Uani 1 1 d DU . .
H34 H 0.7682 0.4827 0.3753 0.129 Uiso 1 1 calc R . .
C35 C 0.7439(6) 0.3949(11) 0.2476(9) 0.110(3) Uani 1 1 d DU . .
H35A H 0.7540 0.4488 0.2413 0.164 Uiso 1 1 calc R . .
H35B H 0.7113 0.3912 0.2275 0.164 Uiso 1 1 calc R . .
H35C H 0.7605 0.3603 0.2120 0.164 Uiso 1 1 calc R . .
C36 C 0.7455(6) 0.2906(8) 0.3721(12) 0.108(3) Uani 1 1 d DU . .
H36A H 0.7493 0.2889 0.4368 0.162 Uiso 1 1 calc R . .
H36B H 0.7676 0.2558 0.3499 0.162 Uiso 1 1 calc R . .
H36C H 0.7147 0.2735 0.3495 0.162 Uiso 1 1 calc R . .
Cd1 Cd 0.820337(16) 0.84720(3) 0.67035(4) 0.02619(18) Uani 1 1 d U . .
Cd2 Cd 0.7500 0.7500 0.5000 0.0267(2) Uani 1 2 d SU . .
N1 N 0.8191(4) 0.9690(6) 0.4384(6) 0.064(3) Uani 1 1 d U . .
N3 N 0.7527(5) 0.3712(8) 0.3424(8) 0.108(2) Uani 1 1 d DU . .
O1 O 0.85904(19) 0.7474(3) 0.6226(4) 0.0375(13) Uani 1 1 d U A .
O2 O 0.80504(18) 0.6719(3) 0.5519(4) 0.0329(12) Uani 1 1 d U A .
O3 O 1.2495(2) 0.3955(4) 0.7162(5) 0.0486(17) Uani 1 1 d . . .
O4 O 1.24859(16) 0.2852(3) 0.6428(4) 0.0342(13) Uani 1 1 d . . .
O7 O 0.7974(2) 0.8598(3) 0.5035(4) 0.0399(14) Uani 1 1 d U A .
O9 O 0.7774(4) 0.4179(7) 0.4769(8) 0.110(2) Uani 1 1 d U . .
C37 C 1.0182(15) 0.804(3) 0.911(3) 0.116(6) Uani 0.22 1 d PDU B 1
H37A H 1.0288 0.7518 0.9200 0.139 Uiso 0.22 1 calc PR B 1
C38 C 0.9616(17) 0.913(3) 0.875(6) 0.115(6) Uani 0.22 1 d PDU B 1
H38A H 0.9359 0.9233 0.9070 0.173 Uiso 0.22 1 d PR B 1
H38B H 0.9531 0.9242 0.8118 0.173 Uiso 0.22 1 d PR B 1
H38C H 0.9874 0.9454 0.8978 0.173 Uiso 0.22 1 d PR B 1
C39 C 0.9359(17) 0.773(3) 0.866(5) 0.116(6) Uani 0.22 1 d PDU B 1
H39A H 0.9207 0.7816 0.8058 0.173 Uiso 0.22 1 d PR B 1
H39B H 0.9142 0.7813 0.9082 0.173 Uiso 0.22 1 d PR B 1
H39C H 0.9479 0.7201 0.8713 0.173 Uiso 0.22 1 d PR B 1
N4 N 0.9741(13) 0.829(2) 0.884(3) 0.116(6) Uani 0.22 1 d PDU B 1
O10 O 1.0407(13) 0.866(3) 0.922(3) 0.116(6) Uani 0.22 1 d PDU B 1
C37' C 1.0354(12) 0.847(2) 0.935(3) 0.117(6) Uani 0.28 1 d PDU C 2
H37B H 1.0557 0.8057 0.9268 0.140 Uiso 0.28 1 calc PR C 2
C38' C 0.9691(16) 0.937(3) 0.898(3) 0.117(6) Uani 0.28 1 d PDU C 2
H38D H 0.9470 0.9212 0.9375 0.175 Uiso 0.28 1 d PR C 2
H38E H 0.9532 0.9580 0.8435 0.175 Uiso 0.28 1 d PR C 2
H38F H 0.9892 0.9770 0.9275 0.175 Uiso 0.28 1 d PR C 2
N4' N 0.9990(11) 0.8715(19) 0.878(2) 0.117(6) Uani 0.28 1 d PDU C 2
C39' C 0.9859(18) 0.834(3) 0.790(2) 0.117(6) Uani 0.28 1 d PDU . 2
H39D H 0.9528 0.8364 0.7766 0.175 Uiso 0.28 1 d PR . 2
H39E H 0.9961 0.7800 0.7910 0.175 Uiso 0.28 1 d PR . 2
H39F H 0.9999 0.8632 0.7500 0.175 Uiso 0.56 2 d SPR . 2
O10' O 1.0360(12) 0.891(2) 1.001(2) 0.117(6) Uani 0.28 1 d PDU C 2
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
O1 C1 O2 126.1(7) . .
O1 C1 C2 119.3(7) . .
O2 C1 C2 114.5(7) . .
C7 C2 C3 119.3(7) . .
C7 C2 C1 119.8(7) . .
C3 C2 C1 120.9(7) . .
C4 C3 C2 119.4(8) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 122.1(7) . .
C3 C4 H4 119.0 . .
C5 C4 H4 119.0 . .
C6 C5 C4 117.2(7) . .
C6 C5 C22 119.6(8) . .
C4 C5 C22 123.2(7) . .
C7 C6 C5 120.8(8) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C2 C7 C6 121.1(8) . .
C2 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
O3 C8 O4 120.6(7) . .
O3 C8 C9 121.0(7) . .
O4 C8 C9 118.3(7) . .
C14 C9 C10 119.4(7) . .
C14 C9 C8 121.0(7) . .
C10 C9 C8 119.5(8) . .
C11 C10 C9 120.2(8) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C12 C11 C10 120.8(8) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C13 119.4(8) . .
C11 C12 C24 121.2(8) . .
C13 C12 C24 119.4(8) . .
C14 C13 C12 119.9(9) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C9 C14 C13 120.2(8) . .
C9 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
O5 C15 O6 121.6(14) . .
O5 C15 C16 120.7(13) . .
O6 C15 C16 116.9(14) . .
O5 C15 Cd1 64.1(8) . 1_545
O6 C15 Cd1 57.8(8) . 1_545
C16 C15 Cd1 173.8(13) . 1_545
C17 C16 C21 120.0 . .
C17 C16 C15 118.0(9) . .
C21 C16 C15 121.8(9) . .
C18 C17 C16 120.0 . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 H18A 120.0 . .
C19 C18 H18A 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 C26 122.6(7) . .
C18 C19 C26 116.7(7) . .
C21 C20 C19 120.0 . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C20 C21 C16 120.0 . .
C20 C21 H21A 120.0 . .
C16 C21 H21A 120.0 . .
C15 O5 Cd1 89.5(9) . 1_545
C15 O6 Cd1 94.2(10) . 1_545
O5' C15' O6' 122.0(15) . .
O5' C15' C16' 122.0(14) . .
O6' C15' C16' 114.4(14) . .
O5' C15' Cd1 66.2(9) . 1_545
O6' C15' Cd1 56.0(9) . 1_545
C16' C15' Cd1 167.2(15) . 1_545
C17' C16' C21' 120.0 . .
C17' C16' C15' 119.5(9) . .
C21' C16' C15' 120.5(9) . .
C18' C17' C16' 120.0 . .
C18' C17' H17B 120.0 . .
C16' C17' H17B 120.0 . .
C17' C18' C19' 120.0 . .
C17' C18' H18B 120.0 . .
C19' C18' H18B 120.0 . .
C18' C19' C20' 120.0 . .
C18' C19' C26 115.5(8) . .
C20' C19' C26 123.5(8) . .
C21' C20' C19' 120.0 . .
C21' C20' H20B 120.0 . .
C19' C20' H20B 120.0 . .
C20' C21' C16' 120.0 . .
C20' C21' H21B 120.0 . .
C16' C21' H21B 120.0 . .
C15' O5' Cd1 86.8(10) . 1_545
C15' O6' Cd1 95.4(11) . 1_545
C27 C22 C23 118.7(8) . .
C27 C22 C5 120.0(7) . .
C23 C22 C5 121.3(8) . .
C24 C23 C22 119.9(8) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C25 C24 C23 119.7(8) . .
C25 C24 C12 119.1(8) . .
C23 C24 C12 121.2(8) . .
C24 C25 C26 121.2(9) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C27 C26 C25 117.6(9) . .
C27 C26 C19 121.9(8) . .
C25 C26 C19 119.8(9) . .
C27 C26 C19' 121.3(8) . .
C25 C26 C19' 120.7(9) . .
C19 C26 C19' 14.2(6) . .
C22 C27 C26 122.8(8) . .
C22 C27 H27 118.6 . .
C26 C27 H27 118.6 . .
O7 C28 N1 122.7(10) . .
O7 C28 H28 118.6 . .
N1 C28 H28 118.6 . .
N1 C29 H29A 109.5 . .
N1 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N1 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N1 C30 H30A 109.5 . .
N1 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N1 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O8 C31 N2 115(2) . .
O8 C31 H31A 122.4 . .
N2 C31 H31A 122.4 . .
N2 C32 H32A 109.0 . .
N2 C32 H32B 107.4 . .
H32A C32 H32B 109.5 . .
N2 C32 H32C 112.0 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N2 C33 H33A 108.6 . .
N2 C33 H33B 106.1 . .
H33A C33 H33B 109.5 . .
N2 C33 H33C 113.6 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 N2 C33 121.9(11) . .
C31 N2 C32 122.0(11) . .
C33 N2 C32 116.1(11) . .
C31 O8 Cd1 111(2) . .
O8' C31' N2' 116.2(16) . .
O8' C31' H31B 121.9 . .
N2' C31' H31B 121.9 . .
O8' C31' H39A 141.1 . .
N2' C31' H39A 82.1 . .
H31B C31' H39A 52.8 . .
O8' C31' H39B 139.5 . .
N2' C31' H39B 72.1 . .
H31B C31' H39B 64.6 . .
H39A C31' H39B 77.4 . .
N2' C32' H32C 85.0 . .
N2' C32' H32D 109.5 . .
N2' C32' H32E 109.5 . .
H32D C32' H32E 109.5 . .
N2' C32' H32F 109.5 . .
H32D C32' H32F 109.5 . .
H32E C32' H32F 109.5 . .
N2' C32' H39C 78.6 . .
H32C C32' H39C 145.6 . .
H32D C32' H39C 33.7 . .
H32E C32' H39C 134.7 . .
H32F C32' H39C 109.0 . .
N2' C33' H32A 65.5 . .
N2' C33' H32B 102.4 . .
H32A C33' H32B 70.6 . .
N2' C33' H33D 109.5 . .
N2' C33' H33E 109.5 . .
H33D C33' H33E 109.5 . .
N2' C33' H33F 109.5 . .
H33D C33' H33F 109.5 . .
H33E C33' H33F 109.5 . .
C31' N2' C32' 118.8(14) . .
C31' N2' C33' 123.8(15) . .
C32' N2' C33' 117.4(10) . .
C31' N2' H39C 97.1 . .
C32' N2' H39C 22.1 . .
C33' N2' H39C 138.5 . .
C31' O8' Cd1 117.3(9) . .
O9 C34 N3 119.4(17) . .
O9 C34 H34 120.3 . .
N3 C34 H34 120.3 . .
N3 C35 H35A 109.5 . .
N3 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N3 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N3 C36 H36A 109.5 . .
N3 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N3 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O6' Cd1 O1 126.4(5) 1_565 .
O6' Cd1 O8 114.2(8) 1_565 .
O1 Cd1 O8 87.7(7) . .
O6' Cd1 O8' 127.2(6) 1_565 .
O1 Cd1 O8' 81.7(4) . .
O8 Cd1 O8' 13.4(8) . .
O6' Cd1 O6 18.3(4) 1_565 1_565
O1 Cd1 O6 136.5(3) . 1_565
O8 Cd1 O6 97.3(8) . 1_565
O8' Cd1 O6 109.9(6) . 1_565
O6' Cd1 O4 121.5(4) 1_565 3_455
O1 Cd1 O4 95.0(2) . 3_455
O8 Cd1 O4 105.8(7) . 3_455
O8' Cd1 O4 94.2(4) . 3_455
O6 Cd1 O4 124.3(4) 1_565 3_455
O6' Cd1 O5' 55.5(4) 1_565 1_565
O1 Cd1 O5' 90.7(4) . 1_565
O8 Cd1 O5' 72.6(8) . 1_565
O8' Cd1 O5' 84.8(5) . 1_565
O6 Cd1 O5' 51.0(5) 1_565 1_565
O4 Cd1 O5' 174.0(4) 3_455 1_565
O6' Cd1 O5 50.4(5) 1_565 1_565
O1 Cd1 O5 82.5(3) . 1_565
O8 Cd1 O5 91.8(8) . 1_565
O8' Cd1 O5 102.9(5) . 1_565
O6 Cd1 O5 54.3(4) 1_565 1_565
O4 Cd1 O5 162.1(4) 3_455 1_565
O5' Cd1 O5 21.2(4) 1_565 1_565
O6' Cd1 O3 82.0(4) 1_565 3_455
O1 Cd1 O3 148.2(2) . 3_455
O8 Cd1 O3 93.1(7) . 3_455
O8' Cd1 O3 91.8(4) . 3_455
O6 Cd1 O3 75.0(3) 1_565 3_455
O4 Cd1 O3 54.2(2) 3_455 3_455
O5' Cd1 O3 119.8(4) 1_565 3_455
O5 Cd1 O3 129.2(3) 1_565 3_455
O6' Cd1 O7 74.5(5) 1_565 .
O1 Cd1 O7 79.8(2) . .
O8 Cd1 O7 167.5(7) . .
O8' Cd1 O7 157.6(4) . .
O6 Cd1 O7 92.2(4) 1_565 .
O4 Cd1 O7 74.9(2) 3_455 .
O5' Cd1 O7 108.0(4) 1_565 .
O5 Cd1 O7 87.3(4) 1_565 .
O3 Cd1 O7 97.1(2) 3_455 .
O6' Cd1 C15' 28.6(4) 1_565 1_565
O1 Cd1 C15' 110.3(4) . 1_565
O8 Cd1 C15' 92.3(9) . 1_565
O8' Cd1 C15' 105.6(6) . 1_565
O6 Cd1 C15' 26.7(5) 1_565 1_565
O4 Cd1 C15' 149.5(4) 3_455 1_565
O5' Cd1 C15' 27.0(4) 1_565 1_565
O5 Cd1 C15' 27.8(6) 1_565 1_565
O3 Cd1 C15' 101.4(4) 3_455 1_565
O7 Cd1 C15' 92.7(5) . 1_565
O6' Cd1 C15 26.5(6) 1_565 1_565
O1 Cd1 C15 108.6(4) . 1_565
O8 Cd1 C15 96.7(9) . 1_565
O8' Cd1 C15 110.0(6) . 1_565
O6 Cd1 C15 27.9(4) 1_565 1_565
O4 Cd1 C15 148.0(4) 3_455 1_565
O5' Cd1 C15 29.4(5) 1_565 1_565
O5 Cd1 C15 26.4(4) 1_565 1_565
O3 Cd1 C15 102.9(4) 3_455 1_565
O7 Cd1 C15 88.0(5) . 1_565
C15' Cd1 C15 4.8(10) 1_565 1_565
O2 Cd2 O2 180.000(1) . 7_666
O2 Cd2 O4 85.2(2) . 3_455
O2 Cd2 O4 94.8(2) 7_666 3_455
O2 Cd2 O4 94.8(2) . 5_766
O2 Cd2 O4 85.2(2) 7_666 5_766
O4 Cd2 O4 180.000(1) 3_455 5_766
O2 Cd2 O7 93.6(2) . .
O2 Cd2 O7 86.4(2) 7_666 .
O4 Cd2 O7 81.2(2) 3_455 .
O4 Cd2 O7 98.8(2) 5_766 .
O2 Cd2 O7 86.4(2) . 7_666
O2 Cd2 O7 93.6(2) 7_666 7_666
O4 Cd2 O7 98.8(2) 3_455 7_666
O4 Cd2 O7 81.2(2) 5_766 7_666
O7 Cd2 O7 180.000(1) . 7_666
C28 N1 C30 123.0(10) . .
C28 N1 C29 121.9(12) . .
C30 N1 C29 115.1(11) . .
C34 N3 C36 124.1(15) . .
C34 N3 C35 113.4(14) . .
C36 N3 C35 122.5(14) . .
C1 O1 Cd1 129.6(5) . .
C1 O2 Cd2 131.9(5) . .
C8 O3 Cd1 91.4(5) . 3_545
C8 O4 Cd2 130.9(5) . 3_545
C8 O4 Cd1 93.1(5) . 3_545
Cd2 O4 Cd1 99.6(2) 3_545 3_545
C28 O7 Cd2 128.2(6) . .
C28 O7 Cd1 119.0(6) . .
Cd2 O7 Cd1 92.3(2) . .
O10 C37 N4 103.8(12) . .
O10 C37 H37A 128.1 . .
N4 C37 H37A 128.1 . .
N4 C38 H38A 109.4 . .
N4 C38 H38B 109.0 . .
H38A C38 H38B 109.5 . .
N4 C38 H38C 110.0 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N4 C38 H38D 99.3 . .
H38A C38 H38D 28.8 . .
H38B C38 H38D 137.3 . .
H38C C38 H38D 89.0 . .
N4 C38 H38E 155.3 . .
H38A C38 H38E 85.5 . .
H38B C38 H38E 46.4 . .
H38C C38 H38E 81.7 . .
H38D C38 H38E 102.7 . .
N4 C38 H38F 121.9 . .
H38A C38 H38F 89.8 . .
H38B C38 H38F 115.0 . .
H38C C38 H38F 19.9 . .
H38D C38 H38F 72.0 . .
H38E C38 H38F 76.2 . .
N4 C39 H39A 109.9 . .
N4 C39 H39B 109.6 . .
H39A C39 H39B 109.5 . .
N4 C39 H39C 109.0 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 N4 C38 123.0(11) . .
C37 N4 C39 121.6(11) . .
C38 N4 C39 115.4(10) . .
O10' C37' N4' 105.4(12) . .
O10' C37' H37B 127.3 . .
N4' C37' H37B 127.3 . .
N4' C38' H38A 117.4 . .
N4' C38' H38B 79.5 . .
H38A C38' H38B 82.2 . .
N4' C38' H38C 65.6 . .
H38A C38' H38C 173.5 . .
H38B C38' H38C 104.1 . .
N4' C38' H38D 112.8 . .
H38A C38' H38D 30.7 . .
H38B C38' H38D 111.5 . .
H38C C38' H38D 143.4 . .
N4' C38' H38E 109.4 . .
H38A C38' H38E 79.9 . .
H38B C38' H38E 32.5 . .
H38C C38' H38E 104.8 . .
H38D C38' H38E 109.5 . .
N4' C38' H38F 106.2 . .
H38A C38' H38F 129.4 . .
H38B C38' H38F 132.1 . .
H38C C38' H38F 45.1 . .
H38D C38' H38F 109.5 . .
H38E C38' H38F 109.5 . .
C37' N4' C39' 122.9(11) . .
C37' N4' C38' 122.4(11) . .
C39' N4' C38' 114.6(10) . .
C37' N4' H38C 110.0 . .
C39' N4' H38C 123.8 . .
C38' N4' H38C 22.2 . .
N4' C39' C39' 127(4) . 2_756
N4' C39' H39D 108.5 . .
C39' C39' H39D 117.2 2_756 .
N4' C39' H39E 110.2 . .
C39' C39' H39E 79.6 2_756 .
H39D C39' H39E 109.5 . .
N4' C39' H39F 106.2 . .
C39' C39' H39F 32.2 2_756 .
H39D C39' H39F 111.5 . .
H39E C39' H39F 110.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.235(10) .
C1 O2 1.270(9) .
C1 C2 1.502(11) .
C2 C7 1.356(12) .
C2 C3 1.396(11) .
C3 C4 1.369(11) .
C3 H3 0.9500 .
C4 C5 1.391(12) .
C4 H4 0.9500 .
C5 C6 1.387(11) .
C5 C22 1.481(11) .
C6 C7 1.381(11) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 O3 1.232(10) .
C8 O4 1.296(10) .
C8 C9 1.492(10) .
C9 C14 1.386(12) .
C9 C10 1.389(11) .
C10 C11 1.385(11) .
C10 H10 0.9500 .
C11 C12 1.372(13) .
C11 H11 0.9500 .
C12 C13 1.401(12) .
C12 C24 1.484(12) .
C13 C14 1.390(12) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 O5 1.208(16) .
C15 O6 1.275(16) .
C15 C16 1.515(13) .
C15 Cd1 2.714(13) 1_545
C16 C17 1.3900 .
C16 C21 1.3900 .
C17 C18 1.3900 .
C17 H17A 0.9500 .
C18 C19 1.3900 .
C18 H18A 0.9500 .
C19 C20 1.3900 .
C19 C26 1.472(11) .
C20 C21 1.3900 .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
O5 Cd1 2.441(13) 1_545
O6 Cd1 2.304(15) 1_545
C15' O5' 1.209(16) .
C15' O6' 1.279(17) .
C15' C16' 1.519(13) .
C15' Cd1 2.660(14) 1_545
C16' C17' 1.3900 .
C16' C21' 1.3900 .
C17' C18' 1.3900 .
C17' H17B 0.9500 .
C18' C19' 1.3900 .
C18' H18B 0.9500 .
C19' C20' 1.3900 .
C19' C26 1.538(12) .
C20' C21' 1.3900 .
C20' H20B 0.9500 .
C21' H21B 0.9500 .
O5' Cd1 2.437(14) 1_545
O6' Cd1 2.215(17) 1_545
C22 C27 1.382(12) .
C22 C23 1.416(11) .
C23 C24 1.399(12) .
C23 H23 0.9500 .
C24 C25 1.387(13) .
C25 C26 1.417(13) .
C25 H25 0.9500 .
C26 C27 1.386(13) .
C27 H27 0.9500 .
C28 O7 1.240(12) .
C28 N1 1.325(14) .
C28 H28 0.9500 .
C29 N1 1.440(18) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 N1 1.437(16) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 O8 1.375(10) .
C31 N2 1.411(10) .
C31 H31A 0.9500 .
C32 N2 1.478(10) .
C32 H32A 0.9801 .
C32 H32B 0.9799 .
C32 H32C 0.9801 .
C33 N2 1.473(10) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9802 .
O8 Cd1 2.26(3) .
C31' O8' 1.372(9) .
C31' N2' 1.389(9) .
C31' H31B 0.9500 .
C31' H39A 1.1784 .
C31' H39B 1.3707 .
C32' N2' 1.461(9) .
C32' H32C 1.5725 .
C32' H32D 0.9800 .
C32' H32E 0.9800 .
C32' H32F 0.9800 .
C32' H39C 0.5589 .
C33' N2' 1.478(9) .
C33' H32A 1.3697 .
C33' H32B 1.3985 .
C33' H33D 0.9800 .
C33' H33E 0.9800 .
C33' H33F 0.9800 .
N2' H39C 1.4575 .
O8' Cd1 2.287(15) .
C34 O9 1.236(19) .
C34 N3 1.361(9) .
C34 H34 0.9500 .
C35 N3 1.495(9) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 N3 1.478(9) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
Cd1 O6' 2.215(17) 1_565
Cd1 O1 2.233(6) .
Cd1 O6 2.304(15) 1_565
Cd1 O4 2.372(5) 3_455
Cd1 O5' 2.437(14) 1_565
Cd1 O5 2.441(13) 1_565
Cd1 O3 2.444(6) 3_455
Cd1 O7 2.565(7) .
Cd1 C15' 2.660(14) 1_565
Cd1 C15 2.714(13) 1_565
Cd2 O2 2.185(5) .
Cd2 O2 2.185(5) 7_666
Cd2 O4 2.269(6) 3_455
Cd2 O4 2.269(6) 5_766
Cd2 O7 2.347(6) .
Cd2 O7 2.347(6) 7_666
O3 Cd1 2.444(6) 3_545
O4 Cd2 2.269(6) 3_545
O4 Cd1 2.372(5) 3_545
C37 O10 1.260(7) .
C37 N4 1.394(7) .
C37 H37A 0.9500 .
C38 N4 1.479(10) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C38 H38D 1.1148 .
C38 H38E 0.9295 .
C38 H38F 1.5431 .
C39 N4 1.483(10) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C37' O10' 1.256(10) .
C37' N4' 1.372(9) .
C37' H37B 0.9500 .
C38' N4' 1.490(10) .
C38' H38A 1.0387 .
C38' H38B 1.3662 .
C38' H38C 0.5639 .
C38' H38D 0.9800 .
C38' H38E 0.9800 .
C38' H38F 0.9800 .
N4' C39' 1.487(10) .
N4' H38C 1.3580 .
C39' C39' 1.56(9) 2_756
C39' H39D 0.9800 .
C39' H39E 0.9800 .
C39' H39F 0.9210 .
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
O1 C1 C2 C7 177.1(8) . .
O2 C1 C2 C7 -1.1(12) . .
O1 C1 C2 C3 -1.3(13) . .
O2 C1 C2 C3 -179.5(8) . .
C7 C2 C3 C4 -1.9(14) . .
C1 C2 C3 C4 176.5(8) . .
C2 C3 C4 C5 -0.5(14) . .
C3 C4 C5 C6 2.2(14) . .
C3 C4 C5 C22 -176.2(9) . .
C4 C5 C6 C7 -1.6(15) . .
C22 C5 C6 C7 176.9(9) . .
C3 C2 C7 C6 2.6(15) . .
C1 C2 C7 C6 -175.9(9) . .
C5 C6 C7 C2 -0.7(16) . .
O3 C8 C9 C14 179.9(9) . .
O4 C8 C9 C14 1.4(13) . .
O3 C8 C9 C10 3.5(13) . .
O4 C8 C9 C10 -175.0(8) . .
C14 C9 C10 C11 1.5(13) . .
C8 C9 C10 C11 178.0(8) . .
C9 C10 C11 C12 -0.2(14) . .
C10 C11 C12 C13 -2.2(14) . .
C10 C11 C12 C24 176.4(8) . .
C11 C12 C13 C14 3.4(13) . .
C24 C12 C13 C14 -175.2(8) . .
C10 C9 C14 C13 -0.3(13) . .
C8 C9 C14 C13 -176.7(8) . .
C12 C13 C14 C9 -2.2(13) . .
O5 C15 C16 C17 16(3) . .
O6 C15 C16 C17 -174.3(16) . .
Cd1 C15 C16 C17 155(11) 1_545 .
O5 C15 C16 C21 -169.3(16) . .
O6 C15 C16 C21 0(2) . .
Cd1 C15 C16 C21 -31(12) 1_545 .
C21 C16 C17 C18 0.0 . .
C15 C16 C17 C18 174.6(13) . .
C16 C17 C18 C19 0.0 . .
C17 C18 C19 C20 0.0 . .
C17 C18 C19 C26 -170.2(10) . .
C18 C19 C20 C21 0.0 . .
C26 C19 C20 C21 169.6(10) . .
C19 C20 C21 C16 0.0 . .
C17 C16 C21 C20 0.0 . .
C15 C16 C21 C20 -174.3(14) . .
O6 C15 O5 Cd1 6(2) . 1_545
C16 C15 O5 Cd1 175.4(18) . 1_545
O5 C15 O6 Cd1 -7(2) . 1_545
C16 C15 O6 Cd1 -176.2(15) . 1_545
O5' C15' C16' C17' -9(3) . .
O6' C15' C16' C17' -174.5(15) . .
Cd1 C15' C16' C17' -135(5) 1_545 .
O5' C15' C16' C21' 173.2(19) . .
O6' C15' C16' C21' 8(2) . .
Cd1 C15' C16' C21' 47(6) 1_545 .
C21' C16' C17' C18' 0.0 . .
C15' C16' C17' C18' -178.0(15) . .
C16' C17' C18' C19' 0.0 . .
C17' C18' C19' C20' 0.0 . .
C17' C18' C19' C26 169.3(10) . .
C18' C19' C20' C21' 0.0 . .
C26 C19' C20' C21' -168.4(11) . .
C19' C20' C21' C16' 0.0 . .
C17' C16' C21' C20' 0.0 . .
C15' C16' C21' C20' 178.0(15) . .
O6' C15' O5' Cd1 -4(2) . 1_545
C16' C15' O5' Cd1 -169(2) . 1_545
O5' C15' O6' Cd1 5(3) . 1_545
C16' C15' O6' Cd1 170.3(15) . 1_545
C6 C5 C22 C27 -30.7(14) . .
C4 C5 C22 C27 147.7(10) . .
C6 C5 C22 C23 150.9(10) . .
C4 C5 C22 C23 -30.7(15) . .
C27 C22 C23 C24 -0.5(14) . .
C5 C22 C23 C24 177.9(9) . .
C22 C23 C24 C25 3.3(14) . .
C22 C23 C24 C12 -176.0(9) . .
C11 C12 C24 C25 -143.5(10) . .
C13 C12 C24 C25 35.2(13) . .
C11 C12 C24 C23 35.9(14) . .
C13 C12 C24 C23 -145.5(9) . .
C23 C24 C25 C26 -3.2(15) . .
C12 C24 C25 C26 176.2(9) . .
C24 C25 C26 C27 0.2(14) . .
C24 C25 C26 C19 -170.5(9) . .
C24 C25 C26 C19' 173.1(9) . .
C20 C19 C26 C27 -16.9(13) . .
C18 C19 C26 C27 153.0(8) . .
C20 C19 C26 C25 153.3(8) . .
C18 C19 C26 C25 -36.7(12) . .
C20 C19 C26 C19' -109(3) . .
C18 C19 C26 C19' 61(2) . .
C18' C19' C26 C27 -154.3(8) . .
C20' C19' C26 C27 14.6(14) . .
C18' C19' C26 C25 33.0(12) . .
C20' C19' C26 C25 -158.1(8) . .
C18' C19' C26 C19 -58(2) . .
C20' C19' C26 C19 111(3) . .
C23 C22 C27 C26 -2.6(15) . .
C5 C22 C27 C26 178.9(9) . .
C25 C26 C27 C22 2.8(15) . .
C19 C26 C27 C22 173.3(10) . .
C19' C26 C27 C22 -170.1(10) . .
O8 C31 N2 C33 0.8(18) . .
O8 C31 N2 C32 180.0(12) . .
N2 C31 O8 Cd1 -165.4(18) . .
O8' C31' N2' C32' -179.9(10) . .
O8' C31' N2' C33' 3.0(16) . .
N2' C31' O8' Cd1 -126.0(12) . .
C31 O8 Cd1 O6' -138.0(15) . 1_565
C31 O8 Cd1 O1 -8.8(15) . .
C31 O8 Cd1 O8' 55(4) . .
C31 O8 Cd1 O6 -145.4(15) . 1_565
C31 O8 Cd1 O4 85.8(16) . 3_455
C31 O8 Cd1 O5' -100.3(16) . 1_565
C31 O8 Cd1 O5 -91.2(16) . 1_565
C31 O8 Cd1 O3 139.4(15) . 3_455
C31 O8 Cd1 O7 -6(4) . .
C31 O8 Cd1 C15' -119.1(16) . 1_565
C31 O8 Cd1 C15 -117.3(16) . 1_565
C31' O8' Cd1 O6' -69.8(13) . 1_565
C31' O8' Cd1 O1 60.2(11) . .
C31' O8' Cd1 O8 -55(4) . .
C31' O8' Cd1 O6 -76.4(12) . 1_565
C31' O8' Cd1 O4 154.7(11) . 3_455
C31' O8' Cd1 O5' -31.3(12) . 1_565
C31' O8' Cd1 O5 -20.1(12) . 1_565
C31' O8' Cd1 O3 -151.1(11) . 3_455
C31' O8' Cd1 O7 95.1(14) . .
C31' O8' Cd1 C15' -48.7(13) . 1_565
C31' O8' Cd1 C15 -46.7(13) . 1_565
O7 C28 N1 C30 0.4(17) . .
O7 C28 N1 C29 -179.3(12) . .
O9 C34 N3 C36 6(3) . .
O9 C34 N3 C35 -176.0(16) . .
O2 C1 O1 Cd1 20.5(13) . .
C2 C1 O1 Cd1 -157.5(6) . .
O6' Cd1 O1 C1 -131.6(8) 1_565 .
O8 Cd1 O1 C1 109.7(10) . .
O8' Cd1 O1 C1 97.6(8) . .
O6 Cd1 O1 C1 -152.1(9) 1_565 .
O4 Cd1 O1 C1 4.1(8) 3_455 .
O5' Cd1 O1 C1 -177.7(8) 1_565 .
O5 Cd1 O1 C1 -158.1(8) 1_565 .
O3 Cd1 O1 C1 17.6(10) 3_455 .
O7 Cd1 O1 C1 -69.6(7) . .
C15' Cd1 O1 C1 -158.7(9) 1_565 .
C15 Cd1 O1 C1 -154.0(9) 1_565 .
O1 C1 O2 Cd2 17.9(13) . .
C2 C1 O2 Cd2 -164.0(5) . .
O2 Cd2 O2 C1 -161(100) 7_666 .
O4 Cd2 O2 C1 -66.8(7) 3_455 .
O4 Cd2 O2 C1 113.2(7) 5_766 .
O7 Cd2 O2 C1 14.0(7) . .
O7 Cd2 O2 C1 -166.0(7) 7_666 .
O4 C8 O3 Cd1 7.8(9) . 3_545
C9 C8 O3 Cd1 -170.7(7) . 3_545
O3 C8 O4 Cd2 -113.5(8) . 3_545
C9 C8 O4 Cd2 65.0(10) . 3_545
O3 C8 O4 Cd1 -8.0(9) . 3_545
C9 C8 O4 Cd1 170.5(7) . 3_545
N1 C28 O7 Cd2 -146.0(8) . .
N1 C28 O7 Cd1 94.3(11) . .
O2 Cd2 O7 C28 170.2(8) . .
O2 Cd2 O7 C28 -9.8(8) 7_666 .
O4 Cd2 O7 C28 -105.2(8) 3_455 .
O4 Cd2 O7 C28 74.8(8) 5_766 .
O7 Cd2 O7 C28 151(35) 7_666 .
O2 Cd2 O7 Cd1 -59.3(2) . .
O2 Cd2 O7 Cd1 120.7(2) 7_666 .
O4 Cd2 O7 Cd1 25.28(18) 3_455 .
O4 Cd2 O7 Cd1 -154.72(18) 5_766 .
O7 Cd2 O7 Cd1 -79(35) 7_666 .
O6' Cd1 O7 C28 -17.3(8) 1_565 .
O1 Cd1 O7 C28 -149.7(7) . .
O8 Cd1 O7 C28 -153(3) . .
O8' Cd1 O7 C28 175.1(11) . .
O6 Cd1 O7 C28 -12.8(8) 1_565 .
O4 Cd1 O7 C28 112.2(7) 3_455 .
O5' Cd1 O7 C28 -62.3(8) 1_565 .
O5 Cd1 O7 C28 -66.9(7) 1_565 .
O3 Cd1 O7 C28 62.3(7) 3_455 .
C15' Cd1 O7 C28 -39.6(8) 1_565 .
C15 Cd1 O7 C28 -40.4(8) 1_565 .
O6' Cd1 O7 Cd2 -154.2(5) 1_565 .
O1 Cd1 O7 Cd2 73.3(2) . .
O8 Cd1 O7 Cd2 70(3) . .
O8' Cd1 O7 Cd2 38.2(10) . .
O6 Cd1 O7 Cd2 -149.7(3) 1_565 .
O4 Cd1 O7 Cd2 -24.72(19) 3_455 .
O5' Cd1 O7 Cd2 160.8(4) 1_565 .
O5 Cd1 O7 Cd2 156.2(3) 1_565 .
O3 Cd1 O7 Cd2 -74.6(2) 3_455 .
C15' Cd1 O7 Cd2 -176.5(4) 1_565 .
C15 Cd1 O7 Cd2 -177.3(4) 1_565 .
O10 C37 N4 C38 -1.0(17) . .
O10 C37 N4 C39 -179.1(14) . .
O10' C37' N4' C39' -179.7(14) . .
O10' C37' N4' C38' -0.5(18) . .
C37' N4' C39' C39' -66(4) . 2_756
C38' N4' C39' C39' 115(4) . 2_756
