#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/94/7019418.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_7019418
loop_
_publ_author_name
'Senchyk, Ganna A.'
'Lysenko, Andrey B.'
'Boldog, Ishtvan'
'Rusanov, Eduard B.'
'Chernega, Alexander N.'
'Krautscheid, Harald'
'Domasevitch, Konstantin V.'
_publ_section_title
;
 1,2,4-Triazole functionalized adamantanes: a new library of polydentate
 tectons for designing structures of coordination polymers.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8675
_journal_page_last               8689
_journal_paper_doi               10.1039/c2dt30362k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C56 H80 Cd2 N24 O4, 2(Br4 Cd), 2(H2 O)'
_chemical_formula_sum            'C56 H84 Br8 Cd4 N24 O6'
_chemical_formula_weight         2278.35
_chemical_name_systematic
;
bis-[1,3-di(1,2,4-triazol-4-yl)adamantane]diaquacadmium(II)
Tetrabromocadmate(II) Dihydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.031(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7635(12)
_cell_length_b                   29.457(3)
_cell_length_c                   17.5708(16)
_cell_measurement_reflns_used    31673
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      3.40
_cell_volume                     7641.3(12)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       'ω 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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.1434
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31673
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.344
_exptl_absorpt_correction_T_max  0.4300
_exptl_absorpt_correction_T_min  0.3371
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       0.00026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         14439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                8284
_reflns_number_total             14439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30362k.txt
_cod_data_source_block           (1)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        7641.3(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7019418
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd1 Cd 0.77223(5) 0.03496(2) 0.73841(4) 0.02910(18) Uani 1 1 d .
Cd2 Cd 0.26569(5) 0.21301(2) 0.76682(4) 0.02681(17) Uani 1 1 d .
Cd3 Cd 0.79382(6) 0.23898(3) 0.74199(5) 0.0448(2) Uani 1 1 d .
Cd4 Cd 0.27986(6) 0.01364(3) 0.73394(5) 0.0412(2) Uani 1 1 d .
Br1 Br 0.73407(12) 0.19609(5) 0.86317(6) 0.0688(4) Uani 1 1 d .
Br2 Br 0.75680(11) 0.18779(5) 0.62751(7) 0.0689(5) Uani 1 1 d .
Br3 Br 0.96286(9) 0.25643(6) 0.76253(12) 0.1002(6) Uani 1 1 d .
Br4 Br 0.71693(8) 0.31514(4) 0.71241(6) 0.0442(3) Uani 1 1 d .
Br5 Br 0.25922(10) 0.05850(4) 0.86115(6) 0.0610(4) Uani 1 1 d .
Br6 Br 0.21984(10) 0.06213(4) 0.62002(6) 0.0566(4) Uani 1 1 d .
Br7 Br 0.18886(9) -0.05994(4) 0.74638(8) 0.0660(4) Uani 1 1 d .
Br8 Br 0.44888(9) 0.00021(6) 0.70793(9) 0.0779(5) Uani 1 1 d .
O1 O 0.8298(6) 0.1085(3) 0.7661(4) 0.076(3) Uani 1 1 d .
H1W H 0.8104 0.1255 0.8016 0.114 Uiso 1 1 d R
H2W H 0.8189 0.1216 0.7241 0.114 Uiso 1 1 d R
O2 O 0.6350(6) 0.0735(3) 0.7083(5) 0.099(4) Uani 1 1 d .
H3W H 0.5925 0.0540 0.7064 0.148 Uiso 1 1 d R
H4W H 0.6144 0.0975 0.7288 0.148 Uiso 1 1 d R
O3 O 0.3165(5) 0.1389(2) 0.7364(4) 0.053(2) Uani 1 1 d .
H5W H 0.3078 0.1229 0.7761 0.080 Uiso 1 1 d R
H6W H 0.2954 0.1243 0.6986 0.080 Uiso 1 1 d R
O4 O 0.1220(5) 0.1797(2) 0.7993(4) 0.045(2) Uani 1 1 d .
H7W H 0.1028 0.1550 0.7800 0.068 Uiso 1 1 d R
H8W H 0.0829 0.2002 0.7909 0.068 Uiso 1 1 d R
N1 N 0.8275(6) 0.0509(3) 0.6180(4) 0.035(2) Uani 1 1 d .
N2 N 0.7899(7) 0.0343(3) 0.5523(5) 0.061(3) Uani 1 1 d .
N3 N 0.8942(6) 0.0838(3) 0.5219(5) 0.035(2) Uani 1 1 d .
N4 N 1.2432(7) 0.2407(3) 0.5861(5) 0.057(3) Uani 1 1 d .
N5 N 1.2082(6) 0.2150(3) 0.6438(4) 0.036(2) Uani 1 1 d .
N6 N 1.1329(6) 0.1973(3) 0.5421(4) 0.030(2) Uani 1 1 d .
N7 N 0.7137(6) 0.0357(3) 0.8623(5) 0.043(2) Uani 1 1 d .
N8 N 0.7462(7) 0.0108(3) 0.9212(5) 0.051(3) Uani 1 1 d .
N9 N 0.6402(6) 0.0571(3) 0.9653(5) 0.039(2) Uani 1 1 d .
N10 N 0.3142(6) 0.1941(3) 0.8861(4) 0.035(2) Uani 1 1 d .
N11 N 0.2702(6) 0.2080(3) 0.9513(4) 0.041(2) Uani 1 1 d .
N12 N 0.3877(6) 0.1648(3) 0.9814(4) 0.028(2) Uani 1 1 d .
N13 N 0.3956(5) 0.2471(3) 0.7189(4) 0.028(2) Uani 1 1 d .
N14 N 0.4780(6) 0.2281(3) 0.7001(5) 0.033(2) Uani 1 1 d .
N15 N 0.4626(5) 0.2922(3) 0.6370(4) 0.0216(19) Uani 1 1 d .
N16 N 0.6025(5) 0.4996(3) 0.7106(5) 0.036(2) Uani 1 1 d .
N17 N 0.5241(6) 0.5226(3) 0.6878(5) 0.035(2) Uani 1 1 d .
N18 N 0.5305(5) 0.4557(3) 0.6313(4) 0.025(2) Uani 1 1 d .
N19 N 0.2109(6) 0.2787(3) 0.8166(5) 0.036(2) Uani 1 1 d .
N20 N 0.2256(6) 0.3205(3) 0.7819(4) 0.036(2) Uani 1 1 d .
N21 N 0.1339(5) 0.3305(3) 0.8806(4) 0.026(2) Uani 1 1 d .
N22 N -0.2108(6) 0.4702(3) 0.8083(4) 0.035(2) Uani 1 1 d .
N23 N -0.2242(6) 0.4286(3) 0.7733(5) 0.045(2) Uani 1 1 d .
N24 N -0.1392(5) 0.4200(3) 0.8755(4) 0.028(2) Uani 1 1 d .
C1 C 0.8848(8) 0.0809(4) 0.5987(6) 0.042(3) Uani 1 1 d .
H1 H 0.9172 0.0993 0.6339 0.051 Uiso 1 1 calc R
C2 C 0.8359(10) 0.0525(4) 0.4962(7) 0.077(5) Uani 1 1 d .
H2 H 0.8288 0.0445 0.4442 0.092 Uiso 1 1 calc R
C3 C 1.1974(8) 0.2303(4) 0.5268(6) 0.057(4) Uani 1 1 d .
H3 H 1.2065 0.2435 0.4781 0.068 Uiso 1 1 calc R
C4 C 1.1422(8) 0.1896(4) 0.6170(6) 0.042(3) Uani 1 1 d .
H4 H 1.1067 0.1690 0.6460 0.050 Uiso 1 1 calc R
C5 C 0.9502(7) 0.1164(4) 0.4765(5) 0.029(3) Uani 1 1 d .
C6 C 1.0137(7) 0.1404(3) 0.5305(5) 0.030(3) Uani 1 1 d .
H6A H 1.0541 0.1180 0.5553 0.036 Uiso 1 1 calc R
H6B H 0.9784 0.1559 0.5707 0.036 Uiso 1 1 calc R
C7 C 1.0706(7) 0.1753(4) 0.4868(5) 0.035(3) Uani 1 1 d .
C8 C 1.0084(6) 0.2107(3) 0.4515(6) 0.031(3) Uani 1 1 d .
H8A H 1.0446 0.2336 0.4235 0.037 Uiso 1 1 calc R
H8B H 0.9736 0.2265 0.4917 0.037 Uiso 1 1 calc R
C9 C 0.9439(7) 0.1865(4) 0.3970(6) 0.041(3) Uani 1 1 d .
H9 H 0.9032 0.2094 0.3727 0.050 Uiso 1 1 calc R
C10 C 0.8850(7) 0.1510(4) 0.4399(6) 0.039(3) Uani 1 1 d .
H10A H 0.8483 0.1662 0.4797 0.047 Uiso 1 1 calc R
H10B H 0.8435 0.1356 0.4041 0.047 Uiso 1 1 calc R
C11 C 1.0055(7) 0.0915(4) 0.4145(6) 0.040(3) Uani 1 1 d .
H11A H 1.0465 0.0690 0.4381 0.048 Uiso 1 1 calc R
H11B H 0.9642 0.0754 0.3792 0.048 Uiso 1 1 calc R
C12 C 1.0605(7) 0.1271(4) 0.3709(5) 0.042(3) Uani 1 1 d .
H12 H 1.0957 0.1119 0.3296 0.050 Uiso 1 1 calc R
C13 C 1.1266(7) 0.1509(4) 0.4259(6) 0.035(3) Uani 1 1 d .
H13A H 1.1671 0.1283 0.4499 0.042 Uiso 1 1 calc R
H13B H 1.1644 0.1730 0.3978 0.042 Uiso 1 1 calc R
C14 C 0.9966(8) 0.1621(4) 0.3357(6) 0.047(3) Uani 1 1 d .
H14A H 1.0321 0.1844 0.3059 0.056 Uiso 1 1 calc R
H14B H 0.9541 0.1467 0.3006 0.056 Uiso 1 1 calc R
C15 C 0.6518(8) 0.0633(4) 0.8887(5) 0.043(3) Uani 1 1 d .
H15 H 0.6195 0.0848 0.8588 0.051 Uiso 1 1 calc R
C16 C 0.7010(8) 0.0242(4) 0.9810(6) 0.052(4) Uani 1 1 d .
H16 H 0.7100 0.0120 1.0304 0.063 Uiso 1 1 calc R
C17 C 0.3846(8) 0.1689(4) 0.9045(5) 0.034(3) Uani 1 1 d .
H17 H 0.4262 0.1557 0.8698 0.041 Uiso 1 1 calc R
C18 C 0.3160(8) 0.1893(4) 1.0075(5) 0.049(4) Uani 1 1 d .
H18 H 0.3007 0.1924 1.0598 0.059 Uiso 1 1 calc R
C19 C 0.5825(7) 0.0837(4) 1.0192(5) 0.032(3) Uani 1 1 d .
C20 C 0.5132(7) 0.1112(4) 0.9724(5) 0.032(3) Uani 1 1 d .
H20A H 0.5453 0.1321 0.9375 0.038 Uiso 1 1 calc R
H20B H 0.4757 0.0903 0.9414 0.038 Uiso 1 1 calc R
C21 C 0.4526(7) 0.1383(4) 1.0262(5) 0.026(3) Uani 1 1 d .
C22 C 0.5112(8) 0.1715(4) 1.0709(6) 0.040(3) Uani 1 1 d .
H22A H 0.4729 0.1898 1.1054 0.048 Uiso 1 1 calc R
H22B H 0.5427 0.1923 1.0356 0.048 Uiso 1 1 calc R
C23 C 0.5814(8) 0.1443(4) 1.1177(6) 0.050(4) Uani 1 1 d .
H23 H 0.6202 0.1657 1.1476 0.060 Uiso 1 1 calc R
C24 C 0.6415(7) 0.1161(4) 1.0629(6) 0.040(3) Uani 1 1 d .
H24A H 0.6735 0.1366 1.0272 0.048 Uiso 1 1 calc R
H24B H 0.6874 0.0990 1.0923 0.048 Uiso 1 1 calc R
C25 C 0.5331(7) 0.0515(4) 1.0726(5) 0.038(3) Uani 1 1 d .
H25A H 0.5774 0.0336 1.1025 0.045 Uiso 1 1 calc R
H25B H 0.4952 0.0301 1.0430 0.045 Uiso 1 1 calc R
C26 C 0.4734(8) 0.0798(4) 1.1261(6) 0.043(3) Uani 1 1 d .
H26 H 0.4409 0.0590 1.1619 0.052 Uiso 1 1 calc R
C27 C 0.4051(8) 0.1071(4) 1.0823(6) 0.043(3) Uani 1 1 d .
H27A H 0.3683 0.1254 1.1180 0.051 Uiso 1 1 calc R
H27B H 0.3640 0.0864 1.0544 0.051 Uiso 1 1 calc R
C28 C 0.5311(9) 0.1127(4) 1.1718(6) 0.060(4) Uani 1 1 d .
H28A H 0.5752 0.0956 1.2033 0.072 Uiso 1 1 calc R
H28B H 0.4921 0.1307 1.2063 0.072 Uiso 1 1 calc R
C29 C 0.3907(7) 0.2847(3) 0.6822(5) 0.027(2) Uani 1 1 d .
H29 H 0.3412 0.3052 0.6866 0.032 Uiso 1 1 calc R
C30 C 0.5162(7) 0.2572(4) 0.6508(5) 0.033(3) Uani 1 1 d .
H30 H 0.5743 0.2531 0.6287 0.040 Uiso 1 1 calc R
C31 C 0.6049(7) 0.4611(3) 0.6758(5) 0.028(3) Uani 1 1 d .
H31 H 0.6522 0.4394 0.6807 0.033 Uiso 1 1 calc R
C32 C 0.4826(7) 0.4951(3) 0.6409(6) 0.033(3) Uani 1 1 d .
H32 H 0.4266 0.5015 0.6166 0.039 Uiso 1 1 calc R
C33 C 0.4768(6) 0.3324(3) 0.5874(5) 0.022(2) Uani 1 1 d .
C34 C 0.4959(8) 0.3744(3) 0.6350(5) 0.025(2) Uani 1 1 d .
H34A H 0.5506 0.3694 0.6665 0.030 Uiso 1 1 calc R
H34B H 0.4443 0.3803 0.6696 0.030 Uiso 1 1 calc R
C35 C 0.5105(7) 0.4158(3) 0.5825(5) 0.026(3) Uani 1 1 d .
C36 C 0.4249(7) 0.4235(4) 0.5380(6) 0.039(3) Uani 1 1 d .
H36A H 0.3740 0.4292 0.5734 0.047 Uiso 1 1 calc R
H36B H 0.4320 0.4505 0.5050 0.047 Uiso 1 1 calc R
C37 C 0.4046(8) 0.3826(4) 0.4901(6) 0.036(3) Uani 1 1 d .
H37 H 0.3482 0.3882 0.4600 0.043 Uiso 1 1 calc R
C38 C 0.3906(7) 0.3396(3) 0.5417(5) 0.029(3) Uani 1 1 d .
H38A H 0.3386 0.3442 0.5763 0.035 Uiso 1 1 calc R
H38B H 0.3782 0.3126 0.5098 0.035 Uiso 1 1 calc R
C39 C 0.5573(7) 0.3223(4) 0.5323(5) 0.029(3) Uani 1 1 d .
H39A H 0.6134 0.3165 0.5616 0.035 Uiso 1 1 calc R
H39B H 0.5439 0.2952 0.5009 0.035 Uiso 1 1 calc R
C40 C 0.5692(8) 0.3646(4) 0.4808(6) 0.035(3) Uani 1 1 d .
H40 H 0.6208 0.3591 0.4451 0.042 Uiso 1 1 calc R
C41 C 0.5907(7) 0.4064(3) 0.5293(5) 0.032(3) Uani 1 1 d .
H41A H 0.6013 0.4330 0.4960 0.039 Uiso 1 1 calc R
H41B H 0.6462 0.4010 0.5596 0.039 Uiso 1 1 calc R
C42 C 0.4839(9) 0.3721(4) 0.4347(5) 0.047(4) Uani 1 1 d .
H42A H 0.4700 0.3446 0.4044 0.057 Uiso 1 1 calc R
H42B H 0.4926 0.3979 0.3992 0.057 Uiso 1 1 calc R
C43 C 0.1556(7) 0.2864(4) 0.8732(6) 0.038(3) Uani 1 1 d .
H43 H 0.1331 0.2632 0.9057 0.046 Uiso 1 1 calc R
C44 C 0.1793(7) 0.3495(4) 0.8230(6) 0.038(3) Uani 1 1 d .
H44 H 0.1780 0.3811 0.8127 0.045 Uiso 1 1 calc R
C45 C -0.1622(8) 0.4634(4) 0.8683(6) 0.049(3) Uani 1 1 d .
H45 H -0.1450 0.4865 0.9031 0.059 Uiso 1 1 calc R
C46 C -0.1786(8) 0.4004(4) 0.8152(6) 0.049(3) Uani 1 1 d .
H46 H -0.1738 0.3689 0.8042 0.059 Uiso 1 1 calc R
C47 C 0.0670(7) 0.3514(4) 0.9315(5) 0.025(3) Uani 1 1 d .
C48 C -0.0037(6) 0.3753(4) 0.8797(5) 0.024(2) Uani 1 1 d .
H48A H 0.0268 0.3985 0.8479 0.028 Uiso 1 1 calc R
H48B H -0.0320 0.3527 0.8454 0.028 Uiso 1 1 calc R
C49 C -0.0765(7) 0.3978(4) 0.9286(5) 0.030(3) Uani 1 1 d .
C50 C -0.0313(7) 0.4337(3) 0.9799(5) 0.036(3) Uani 1 1 d .
H50A H -0.0009 0.4569 0.9480 0.043 Uiso 1 1 calc R
H50B H -0.0778 0.4491 1.0112 0.043 Uiso 1 1 calc R
C51 C 0.0383(7) 0.4106(4) 1.0317(6) 0.035(3) Uani 1 1 d .
H51 H 0.0674 0.4336 1.0656 0.042 Uiso 1 1 calc R
C52 C 0.1110(7) 0.3876(4) 0.9816(6) 0.036(3) Uani 1 1 d .
H52A H 0.1410 0.4106 0.9492 0.043 Uiso 1 1 calc R
H52B H 0.1577 0.3734 1.0143 0.043 Uiso 1 1 calc R
C53 C 0.0201(7) 0.3160(4) 0.9798(5) 0.033(3) Uani 1 1 d .
H53A H 0.0648 0.3006 1.0129 0.039 Uiso 1 1 calc R
H53B H -0.0085 0.2929 0.9467 0.039 Uiso 1 1 calc R
C54 C -0.0543(7) 0.3399(4) 1.0302(6) 0.040(3) Uani 1 1 d .
H54 H -0.0856 0.3167 1.0623 0.048 Uiso 1 1 calc R
C55 C -0.1231(7) 0.3627(4) 0.9774(5) 0.031(3) Uani 1 1 d .
H55A H -0.1518 0.3395 0.9446 0.037 Uiso 1 1 calc R
H55B H -0.1711 0.3773 1.0081 0.037 Uiso 1 1 calc R
C56 C -0.0094(8) 0.3741(4) 1.0803(5) 0.046(3) Uani 1 1 d .
H56A H 0.0356 0.3588 1.1133 0.055 Uiso 1 1 calc R
H56B H -0.0552 0.3887 1.1134 0.055 Uiso 1 1 calc R
O1W O 0.5497(6) 0.1479(3) 0.7771(5) 0.097(4) Uani 1 1 d .
H9W H 0.5964 0.1579 0.7999 0.145 Uiso 1 1 d R
H10W H 0.5254 0.1698 0.7532 0.145 Uiso 1 1 d R
O2W O 0.0502(5) 0.1007(2) 0.7335(4) 0.060(2) Uani 1 1 d .
H11W H 0.0929 0.0914 0.7050 0.090 Uiso 1 1 d R
H12W H 0.0281 0.0780 0.7569 0.090 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N22 Cd1 N16 94.7(3) 2_546 2_646
N22 Cd1 N1 88.9(3) 2_546 .
N16 Cd1 N1 99.4(3) 2_646 .
N22 Cd1 N7 101.4(3) 2_546 .
N16 Cd1 N7 86.5(3) 2_646 .
N1 Cd1 N7 167.7(3) . .
N22 Cd1 O1 169.8(3) 2_546 .
N16 Cd1 O1 92.6(3) 2_646 .
N1 Cd1 O1 82.9(3) . .
N7 Cd1 O1 86.2(3) . .
N22 Cd1 O2 88.9(3) 2_546 .
N16 Cd1 O2 169.9(3) 2_646 .
N1 Cd1 O2 90.0(3) . .
N7 Cd1 O2 83.6(3) . .
O1 Cd1 O2 85.2(3) . .
N19 Cd2 N10 88.0(3) . .
N19 Cd2 N5 101.9(3) . 1_455
N10 Cd2 N5 167.1(3) . 1_455
N19 Cd2 N13 93.8(3) . .
N10 Cd2 N13 100.3(3) . .
N5 Cd2 N13 87.3(3) 1_455 .
N19 Cd2 O3 169.8(3) . .
N10 Cd2 O3 83.3(3) . .
N5 Cd2 O3 85.9(3) 1_455 .
N13 Cd2 O3 93.2(3) . .
N19 Cd2 O4 86.7(3) . .
N10 Cd2 O4 87.7(3) . .
N5 Cd2 O4 84.8(3) 1_455 .
N13 Cd2 O4 172.0(3) . .
O3 Cd2 O4 87.5(2) . .
Br4 Cd3 Br2 105.08(5) . .
Br4 Cd3 Br3 106.41(6) . .
Br2 Cd3 Br3 115.62(7) . .
Br4 Cd3 Br1 115.82(5) . .
Br2 Cd3 Br1 106.28(5) . .
Br3 Cd3 Br1 107.95(6) . .
Br7 Cd4 Br8 113.26(6) . .
Br7 Cd4 Br6 110.52(6) . .
Br8 Cd4 Br6 106.08(5) . .
Br7 Cd4 Br5 107.07(5) . .
Br8 Cd4 Br5 110.11(6) . .
Br6 Cd4 Br5 109.82(5) . .
Cd1 O1 H1W 124.5 . .
Cd1 O1 H2W 99.8 . .
H1W O1 H2W 107.8 . .
Cd1 O2 H3W 108.4 . .
Cd1 O2 H4W 127.4 . .
H3W O2 H4W 108.2 . .
Cd2 O3 H5W 106.1 . .
Cd2 O3 H6W 121.6 . .
H5W O3 H6W 107.9 . .
Cd2 O4 H7W 123.3 . .
Cd2 O4 H8W 105.5 . .
H7W O4 H8W 108.3 . .
C1 N1 N2 107.1(8) . .
C1 N1 Cd1 128.3(7) . .
N2 N1 Cd1 123.6(7) . .
C2 N2 N1 106.1(10) . .
C2 N3 C1 103.0(9) . .
C2 N3 C5 128.1(9) . .
C1 N3 C5 128.8(9) . .
C3 N4 N5 105.7(8) . .
C4 N5 N4 109.2(8) . .
C4 N5 Cd2 126.1(7) . 1_655
N4 N5 Cd2 124.5(6) . 1_655
C4 N6 C3 103.8(9) . .
C4 N6 C7 129.0(9) . .
C3 N6 C7 127.1(8) . .
C15 N7 N8 108.3(8) . .
C15 N7 Cd1 126.3(7) . .
N8 N7 Cd1 125.0(7) . .
C16 N8 N7 105.6(9) . .
C16 N9 C15 102.4(9) . .
C16 N9 C19 128.8(9) . .
C15 N9 C19 128.5(9) . .
C17 N10 N11 109.6(8) . .
C17 N10 Cd2 127.5(6) . .
N11 N10 Cd2 122.9(6) . .
C18 N11 N10 104.9(8) . .
C17 N12 C18 105.3(8) . .
C17 N12 C21 127.0(8) . .
C18 N12 C21 127.6(7) . .
C29 N13 N14 106.2(8) . .
C29 N13 Cd2 120.5(7) . .
N14 N13 Cd2 129.8(6) . .
C30 N14 N13 105.5(8) . .
C30 N15 C29 103.6(8) . .
C30 N15 C33 130.2(8) . .
C29 N15 C33 126.1(8) . .
C31 N16 N17 108.3(8) . .
C31 N16 Cd1 124.0(7) . 2_656
N17 N16 Cd1 123.8(6) . 2_656
C32 N17 N16 105.5(8) . .
C31 N18 C32 104.4(8) . .
C31 N18 C35 125.7(8) . .
C32 N18 C35 129.8(9) . .
C43 N19 N20 106.1(8) . .
C43 N19 Cd2 131.5(7) . .
N20 N19 Cd2 122.0(6) . .
C44 N20 N19 104.7(8) . .
C44 N21 C43 102.3(8) . .
C44 N21 C47 128.4(9) . .
C43 N21 C47 128.7(9) . .
C45 N22 N23 107.6(8) . .
C45 N22 Cd1 130.5(7) . 2_556
N23 N22 Cd1 121.8(6) . 2_556
C46 N23 N22 103.9(9) . .
C45 N24 C46 103.2(9) . .
C45 N24 C49 130.5(9) . .
C46 N24 C49 125.8(9) . .
N1 C1 N3 112.1(10) . .
N1 C1 H1 123.9 . .
N3 C1 H1 123.9 . .
N2 C2 N3 111.2(11) . .
N2 C2 H2 124.4 . .
N3 C2 H2 124.4 . .
N4 C3 N6 111.9(9) . .
N4 C3 H3 124.0 . .
N6 C3 H3 124.0 . .
N5 C4 N6 109.3(9) . .
N5 C4 H4 125.4 . .
N6 C4 H4 125.4 . .
N3 C5 C6 107.9(7) . .
N3 C5 C10 107.5(8) . .
C6 C5 C10 109.8(9) . .
N3 C5 C11 111.4(9) . .
C6 C5 C11 109.7(9) . .
C10 C5 C11 110.5(8) . .
C5 C6 C7 109.7(8) . .
C5 C6 H6A 109.7 . .
C7 C6 H6A 109.7 . .
C5 C6 H6B 109.7 . .
C7 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
N6 C7 C8 109.8(9) . .
N6 C7 C13 109.1(8) . .
C8 C7 C13 111.2(8) . .
N6 C7 C6 107.7(8) . .
C8 C7 C6 109.5(9) . .
C13 C7 C6 109.4(9) . .
C7 C8 C9 108.1(9) . .
C7 C8 H8A 110.1 . .
C9 C8 H8A 110.1 . .
C7 C8 H8B 110.1 . .
C9 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
C14 C9 C8 110.3(9) . .
C14 C9 C10 108.4(10) . .
C8 C9 C10 111.0(9) . .
C14 C9 H9 109.0 . .
C8 C9 H9 109.0 . .
C10 C9 H9 109.0 . .
C5 C10 C9 107.3(8) . .
C5 C10 H10A 110.3 . .
C9 C10 H10A 110.3 . .
C5 C10 H10B 110.3 . .
C9 C10 H10B 110.3 . .
H10A C10 H10B 108.5 . .
C12 C11 C5 108.0(9) . .
C12 C11 H11A 110.1 . .
C5 C11 H11A 110.1 . .
C12 C11 H11B 110.1 . .
C5 C11 H11B 110.1 . .
H11A C11 H11B 108.4 . .
C14 C12 C11 109.6(9) . .
C14 C12 C13 109.8(10) . .
C11 C12 C13 109.5(8) . .
C14 C12 H12 109.3 . .
C11 C12 H12 109.3 . .
C13 C12 H12 109.3 . .
C7 C13 C12 108.0(8) . .
C7 C13 H13A 110.1 . .
C12 C13 H13A 110.1 . .
C7 C13 H13B 110.1 . .
C12 C13 H13B 110.1 . .
H13A C13 H13B 108.4 . .
C9 C14 C12 110.5(9) . .
C9 C14 H14A 109.5 . .
C12 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
N7 C15 N9 110.6(10) . .
N7 C15 H15 124.7 . .
N9 C15 H15 124.7 . .
N8 C16 N9 113.1(10) . .
N8 C16 H16 123.4 . .
N9 C16 H16 123.4 . .
N10 C17 N12 108.6(9) . .
N10 C17 H17 125.7 . .
N12 C17 H17 125.7 . .
N11 C18 N12 111.6(8) . .
N11 C18 H18 124.2 . .
N12 C18 H18 124.2 . .
N9 C19 C24 109.0(8) . .
N9 C19 C25 109.7(9) . .
C24 C19 C25 111.0(9) . .
N9 C19 C20 108.4(8) . .
C24 C19 C20 108.9(9) . .
C25 C19 C20 109.8(9) . .
C21 C20 C19 109.5(8) . .
C21 C20 H20A 109.8 . .
C19 C20 H20A 109.8 . .
C21 C20 H20B 109.8 . .
C19 C20 H20B 109.8 . .
H20A C20 H20B 108.2 . .
N12 C21 C27 111.6(8) . .
N12 C21 C22 107.9(9) . .
C27 C21 C22 108.4(8) . .
N12 C21 C20 109.3(7) . .
C27 C21 C20 110.8(9) . .
C22 C21 C20 108.8(9) . .
C21 C22 C23 108.8(9) . .
C21 C22 H22A 109.9 . .
C23 C22 H22A 109.9 . .
C21 C22 H22B 109.9 . .
C23 C22 H22B 109.9 . .
H22A C22 H22B 108.3 . .
C28 C23 C22 108.8(10) . .
C28 C23 C24 109.8(10) . .
C22 C23 C24 109.3(9) . .
C28 C23 H23 109.6 . .
C22 C23 H23 109.6 . .
C24 C23 H23 109.6 . .
C19 C24 C23 109.0(9) . .
C19 C24 H24A 109.9 . .
C23 C24 H24A 109.9 . .
C19 C24 H24B 109.9 . .
C23 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
C19 C25 C26 108.3(9) . .
C19 C25 H25A 110.0 . .
C26 C25 H25A 110.0 . .
C19 C25 H25B 110.0 . .
C26 C25 H25B 110.0 . .
H25A C25 H25B 108.4 . .
C27 C26 C28 107.8(9) . .
C27 C26 C25 111.2(9) . .
C28 C26 C25 110.3(10) . .
C27 C26 H26 109.2 . .
C28 C26 H26 109.2 . .
C25 C26 H26 109.2 . .
C26 C27 C21 110.3(9) . .
C26 C27 H27A 109.6 . .
C21 C27 H27A 109.6 . .
C26 C27 H27B 109.6 . .
C21 C27 H27B 109.6 . .
H27A C27 H27B 108.1 . .
C26 C28 C23 109.5(9) . .
C26 C28 H28A 109.8 . .
C23 C28 H28A 109.8 . .
C26 C28 H28B 109.8 . .
C23 C28 H28B 109.8 . .
H28A C28 H28B 108.2 . .
N13 C29 N15 113.2(9) . .
N13 C29 H29 123.4 . .
N15 C29 H29 123.4 . .
N15 C30 N14 111.4(9) . .
N15 C30 H30 124.3 . .
N14 C30 H30 124.3 . .
N16 C31 N18 110.6(9) . .
N16 C31 H31 124.7 . .
N18 C31 H31 124.7 . .
N17 C32 N18 111.2(9) . .
N17 C32 H32 124.4 . .
N18 C32 H32 124.4 . .
N15 C33 C38 107.6(8) . .
N15 C33 C34 110.6(7) . .
C38 C33 C34 109.5(8) . .
N15 C33 C39 108.6(8) . .
C38 C33 C39 109.6(7) . .
C34 C33 C39 110.8(8) . .
C33 C34 C35 109.8(7) . .
C33 C34 H34A 109.7 . .
C35 C34 H34A 109.7 . .
C33 C34 H34B 109.7 . .
C35 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
N18 C35 C36 110.3(9) . .
N18 C35 C41 110.0(8) . .
C36 C35 C41 111.0(8) . .
N18 C35 C34 107.9(7) . .
C36 C35 C34 108.2(8) . .
C41 C35 C34 109.3(8) . .
C37 C36 C35 109.8(9) . .
C37 C36 H36A 109.7 . .
C35 C36 H36A 109.7 . .
C37 C36 H36B 109.7 . .
C35 C36 H36B 109.7 . .
H36A C36 H36B 108.2 . .
C36 C37 C42 111.1(10) . .
C36 C37 C38 110.5(8) . .
C42 C37 C38 107.5(9) . .
C36 C37 H37 109.2 . .
C42 C37 H37 109.2 . .
C38 C37 H37 109.2 . .
C33 C38 C37 107.9(8) . .
C33 C38 H38A 110.1 . .
C37 C38 H38A 110.1 . .
C33 C38 H38B 110.1 . .
C37 C38 H38B 110.1 . .
H38A C38 H38B 108.4 . .
C40 C39 C33 107.1(8) . .
C40 C39 H39A 110.3 . .
C33 C39 H39A 110.3 . .
C40 C39 H39B 110.3 . .
C33 C39 H39B 110.3 . .
H39A C39 H39B 108.5 . .
C42 C40 C41 110.7(9) . .
C42 C40 C39 109.6(9) . .
C41 C40 C39 110.2(8) . .
C42 C40 H40 108.8 . .
C41 C40 H40 108.8 . .
C39 C40 H40 108.8 . .
C40 C41 C35 109.0(8) . .
C40 C41 H41A 109.9 . .
C35 C41 H41A 109.9 . .
C40 C41 H41B 109.9 . .
C35 C41 H41B 109.9 . .
H41A C41 H41B 108.3 . .
C40 C42 C37 108.7(8) . .
C40 C42 H42A 109.9 . .
C37 C42 H42A 109.9 . .
C40 C42 H42B 109.9 . .
C37 C42 H42B 109.9 . .
H42A C42 H42B 108.3 . .
N19 C43 N21 112.9(9) . .
N19 C43 H43 123.5 . .
N21 C43 H43 123.5 . .
N20 C44 N21 113.9(9) . .
N20 C44 H44 123.0 . .
N21 C44 H44 123.0 . .
N22 C45 N24 111.7(10) . .
N22 C45 H45 124.2 . .
N24 C45 H45 124.2 . .
N23 C46 N24 113.6(10) . .
N23 C46 H46 123.2 . .
N24 C46 H46 123.2 . .
N21 C47 C53 111.1(9) . .
N21 C47 C52 111.0(8) . .
C53 C47 C52 110.6(8) . .
N21 C47 C48 106.6(7) . .
C53 C47 C48 109.4(8) . .
C52 C47 C48 108.0(9) . .
C49 C48 C47 109.8(7) . .
C49 C48 H48A 109.7 . .
C47 C48 H48A 109.7 . .
C49 C48 H48B 109.7 . .
C47 C48 H48B 109.7 . .
H48A C48 H48B 108.2 . .
N24 C49 C55 112.3(9) . .
N24 C49 C48 106.2(7) . .
C55 C49 C48 110.1(9) . .
N24 C49 C50 109.8(9) . .
C55 C49 C50 109.6(8) . .
C48 C49 C50 108.8(9) . .
C51 C50 C49 109.3(8) . .
C51 C50 H50A 109.8 . .
C49 C50 H50A 109.8 . .
C51 C50 H50B 109.8 . .
C49 C50 H50B 109.8 . .
H50A C50 H50B 108.3 . .
C50 C51 C56 109.4(9) . .
C50 C51 C52 108.8(8) . .
C56 C51 C52 109.1(9) . .
C50 C51 H51 109.8 . .
C56 C51 H51 109.8 . .
C52 C51 H51 109.8 . .
C47 C52 C51 109.8(8) . .
C47 C52 H52A 109.7 . .
C51 C52 H52A 109.7 . .
C47 C52 H52B 109.7 . .
C51 C52 H52B 109.7 . .
H52A C52 H52B 108.2 . .
C47 C53 C54 109.1(9) . .
C47 C53 H53A 109.9 . .
C54 C53 H53A 109.9 . .
C47 C53 H53B 109.9 . .
C54 C53 H53B 109.9 . .
H53A C53 H53B 108.3 . .
C56 C54 C55 110.9(10) . .
C56 C54 C53 108.9(9) . .
C55 C54 C53 108.5(8) . .
C56 C54 H54 109.5 . .
C55 C54 H54 109.5 . .
C53 C54 H54 109.5 . .
C49 C55 C54 110.0(9) . .
C49 C55 H55A 109.7 . .
C54 C55 H55A 109.7 . .
C49 C55 H55B 109.7 . .
C54 C55 H55B 109.7 . .
H55A C55 H55B 108.2 . .
C54 C56 C51 110.3(8) . .
C54 C56 H56A 109.6 . .
C51 C56 H56A 109.6 . .
C54 C56 H56B 109.6 . .
C51 C56 H56B 109.6 . .
H56A C56 H56B 108.1 . .
H9W O1W H10W 108.2 . .
H11W O2W H12W 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N22 2.265(8) 2_546
Cd1 N16 2.303(8) 2_646
Cd1 N1 2.317(8) .
Cd1 N7 2.343(8) .
Cd1 O1 2.377(8) .
Cd1 O2 2.382(8) .
Cd2 N19 2.272(8) .
Cd2 N10 2.284(8) .
Cd2 N5 2.323(7) 1_455
Cd2 N13 2.323(8) .
Cd2 O3 2.370(6) .
Cd2 O4 2.406(7) .
Cd3 Br4 2.5673(14) .
Cd3 Br2 2.5725(14) .
Cd3 Br3 2.5733(16) .
Cd3 Br1 2.6286(15) .
Cd4 Br7 2.5595(14) .
Cd4 Br8 2.5678(16) .
Cd4 Br6 2.6134(15) .
Cd4 Br5 2.6145(14) .
O1 H1W 0.8500 .
O1 H2W 0.8500 .
O2 H3W 0.8502 .
O2 H4W 0.8500 .
O3 H5W 0.8499 .
O3 H6W 0.8499 .
O4 H7W 0.8501 .
O4 H8W 0.8500 .
N1 C1 1.269(12) .
N1 N2 1.371(11) .
N2 C2 1.312(13) .
N3 C2 1.340(14) .
N3 C1 1.360(11) .
N3 C5 1.497(13) .
N4 C3 1.279(12) .
N4 N5 1.368(11) .
N5 C4 1.316(12) .
N5 Cd2 2.323(7) 1_655
N6 C4 1.342(12) .
N6 C3 1.386(13) .
N6 C7 1.487(13) .
N7 C15 1.308(12) .
N7 N8 1.355(11) .
N8 C16 1.305(13) .
N9 C16 1.348(13) .
N9 C15 1.370(11) .
N9 C19 1.497(12) .
N10 C17 1.319(12) .
N10 N11 1.378(10) .
N11 C18 1.319(12) .
N12 C17 1.357(11) .
N12 C18 1.360(12) .
N12 C21 1.465(12) .
N13 C29 1.285(11) .
N13 N14 1.378(10) .
N14 C30 1.343(12) .
N15 C30 1.323(12) .
N15 C29 1.345(11) .
N15 C33 1.485(11) .
N16 C31 1.291(11) .
N16 N17 1.399(11) .
N16 Cd1 2.303(8) 2_656
N17 C32 1.308(12) .
N18 C31 1.358(12) .
N18 C32 1.367(11) .
N18 C35 1.485(12) .
N19 C43 1.307(12) .
N19 N20 1.390(10) .
N20 C44 1.311(11) .
N21 C44 1.337(12) .
N21 C43 1.344(12) .
N21 C47 1.469(11) .
N22 C45 1.291(12) .
N22 N23 1.387(10) .
N22 Cd1 2.265(8) 2_556
N23 C46 1.297(12) .
N24 C45 1.330(12) .
N24 C46 1.338(12) .
N24 C49 1.467(12) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 H4 0.9500 .
C5 C6 1.510(14) .
C5 C10 1.543(14) .
C5 C11 1.545(13) .
C6 C7 1.533(13) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.522(14) .
C7 C13 1.532(14) .
C8 C9 1.527(14) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.511(14) .
C9 C10 1.554(14) .
C9 H9 1.0000 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.532(14) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C14 1.527(15) .
C12 C13 1.540(14) .
C12 H12 1.0000 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.503(14) .
C19 C25 1.522(13) .
C19 C20 1.542(13) .
C20 C21 1.527(13) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C27 1.520(14) .
C21 C22 1.524(14) .
C22 C23 1.546(14) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C28 1.523(16) .
C23 C24 1.551(14) .
C23 H23 1.0000 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.535(13) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.502(14) .
C26 C28 1.521(16) .
C26 H26 1.0000 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C38 1.519(13) .
C33 C34 1.520(13) .
C33 C39 1.563(12) .
C34 C35 1.544(13) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.503(14) .
C35 C41 1.534(13) .
C36 C37 1.501(14) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C42 1.555(15) .
C37 C38 1.572(14) .
C37 H37 1.0000 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.552(13) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C42 1.513(15) .
C40 C41 1.530(14) .
C40 H40 1.0000 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C53 1.513(13) .
C47 C52 1.526(14) .
C47 C48 1.552(13) .
C48 C49 1.528(13) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C55 1.510(13) .
C49 C50 1.542(14) .
C50 C51 1.532(14) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C56 1.542(15) .
C51 C52 1.545(13) .
C51 H51 1.0000 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.577(14) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C56 1.492(15) .
C54 C55 1.529(14) .
C54 H54 1.0000 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
O1W H9W 0.8500 .
O1W H10W 0.8500 .
O2W H11W 0.8500 .
O2W H12W 0.8501 .
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
N22 Cd1 N1 C1 -168.3(10) 2_546 .
N16 Cd1 N1 C1 -73.7(10) 2_646 .
N7 Cd1 N1 C1 45(2) . .
O1 Cd1 N1 C1 17.8(10) . .
O2 Cd1 N1 C1 102.9(10) . .
N22 Cd1 N1 N2 24.6(9) 2_546 .
N16 Cd1 N1 N2 119.1(9) 2_646 .
N7 Cd1 N1 N2 -122.5(15) . .
O1 Cd1 N1 N2 -149.4(9) . .
O2 Cd1 N1 N2 -64.3(9) . .
C1 N1 N2 C2 7.1(14) . .
Cd1 N1 N2 C2 176.6(9) . .
C3 N4 N5 C4 0.3(14) . .
C3 N4 N5 Cd2 175.7(8) . 1_655
N22 Cd1 N7 C15 -108.9(10) 2_546 .
N16 Cd1 N7 C15 157.0(10) 2_646 .
N1 Cd1 N7 C15 37(2) . .
O1 Cd1 N7 C15 64.2(10) . .
O2 Cd1 N7 C15 -21.4(10) . .
N22 Cd1 N7 N8 79.2(9) 2_546 .
N16 Cd1 N7 N8 -14.9(9) 2_646 .
N1 Cd1 N7 N8 -134.4(14) . .
O1 Cd1 N7 N8 -107.7(9) . .
O2 Cd1 N7 N8 166.7(9) . .
C15 N7 N8 C16 1.0(13) . .
Cd1 N7 N8 C16 174.1(8) . .
N19 Cd2 N10 C17 -150.3(9) . .
N5 Cd2 N10 C17 68.9(18) 1_455 .
N13 Cd2 N10 C17 -56.8(9) . .
O3 Cd2 N10 C17 35.2(9) . .
O4 Cd2 N10 C17 123.0(9) . .
N19 Cd2 N10 N11 30.8(8) . .
N5 Cd2 N10 N11 -110.0(14) 1_455 .
N13 Cd2 N10 N11 124.3(8) . .
O3 Cd2 N10 N11 -143.7(8) . .
O4 Cd2 N10 N11 -56.0(8) . .
C17 N10 N11 C18 -1.3(13) . .
Cd2 N10 N11 C18 177.8(8) . .
N19 Cd2 N13 C29 -46.2(8) . .
N10 Cd2 N13 C29 -134.8(7) . .
N5 Cd2 N13 C29 55.6(8) 1_455 .
O3 Cd2 N13 C29 141.4(7) . .
N19 Cd2 N13 N14 157.8(7) . .
N10 Cd2 N13 N14 69.1(8) . .
N5 Cd2 N13 N14 -100.4(7) 1_455 .
O3 Cd2 N13 N14 -14.6(7) . .
C29 N13 N14 C30 -0.8(10) . .
Cd2 N13 N14 C30 157.9(7) . .
C31 N16 N17 C32 1.4(11) . .
Cd1 N16 N17 C32 160.0(7) 2_656 .
N10 Cd2 N19 C43 -54.1(9) . .
N5 Cd2 N19 C43 117.6(9) 1_455 .
N13 Cd2 N19 C43 -154.4(9) . .
O3 Cd2 N19 C43 -22(2) . .
O4 Cd2 N19 C43 33.6(9) . .
N10 Cd2 N19 N20 133.8(8) . .
N5 Cd2 N19 N20 -54.5(8) 1_455 .
N13 Cd2 N19 N20 33.6(8) . .
O3 Cd2 N19 N20 166.0(12) . .
O4 Cd2 N19 N20 -138.4(8) . .
C43 N19 N20 C44 1.8(11) . .
Cd2 N19 N20 C44 175.6(7) . .
C45 N22 N23 C46 -2.1(12) . .
Cd1 N22 N23 C46 179.3(7) 2_556 .
N2 N1 C1 N3 -4.7(14) . .
Cd1 N1 C1 N3 -173.5(7) . .
C2 N3 C1 N1 0.5(14) . .
C5 N3 C1 N1 176.1(11) . .
N1 N2 C2 N3 -7.0(17) . .
C1 N3 C2 N2 4.2(16) . .
C5 N3 C2 N2 -171.5(11) . .
N5 N4 C3 N6 -1.2(15) . .
C4 N6 C3 N4 1.6(14) . .
C7 N6 C3 N4 -176.7(10) . .
N4 N5 C4 N6 0.7(13) . .
Cd2 N5 C4 N6 -174.6(7) 1_655 .
C3 N6 C4 N5 -1.4(13) . .
C7 N6 C4 N5 176.9(10) . .
C2 N3 C5 C6 -172.7(12) . .
C1 N3 C5 C6 12.7(16) . .
C2 N3 C5 C10 68.9(16) . .
C1 N3 C5 C10 -105.7(12) . .
C2 N3 C5 C11 -52.2(16) . .
C1 N3 C5 C11 133.2(12) . .
N3 C5 C6 C7 -178.2(9) . .
C10 C5 C6 C7 -61.3(11) . .
C11 C5 C6 C7 60.3(12) . .
C4 N6 C7 C8 119.9(12) . .
C3 N6 C7 C8 -62.2(13) . .
C4 N6 C7 C13 -117.9(12) . .
C3 N6 C7 C13 60.0(14) . .
C4 N6 C7 C6 0.7(15) . .
C3 N6 C7 C6 178.6(10) . .
C5 C6 C7 N6 -179.0(8) . .
C5 C6 C7 C8 61.6(11) . .
C5 C6 C7 C13 -60.6(11) . .
N6 C7 C8 C9 -178.3(8) . .
C13 C7 C8 C9 60.8(11) . .
C6 C7 C8 C9 -60.3(11) . .
C7 C8 C9 C14 -59.3(11) . .
C7 C8 C9 C10 60.8(11) . .
N3 C5 C10 C9 176.5(8) . .
C6 C5 C10 C9 59.4(11) . .
C11 C5 C10 C9 -61.7(12) . .
C14 C9 C10 C5 61.4(11) . .
C8 C9 C10 C5 -59.9(12) . .
N3 C5 C11 C12 -180.0(8) . .
C6 C5 C11 C12 -60.6(11) . .
C10 C5 C11 C12 60.6(11) . .
C5 C11 C12 C14 -58.9(11) . .
C5 C11 C12 C13 61.6(11) . .
N6 C7 C13 C12 178.3(8) . .
C8 C7 C13 C12 -60.4(12) . .
C6 C7 C13 C12 60.7(11) . .
C14 C12 C13 C7 58.2(11) . .
C11 C12 C13 C7 -62.2(12) . .
C8 C9 C14 C12 59.5(12) . .
C10 C9 C14 C12 -62.2(12) . .
C11 C12 C14 C9 61.4(12) . .
C13 C12 C14 C9 -58.9(11) . .
N8 N7 C15 N9 -1.1(13) . .
Cd1 N7 C15 N9 -174.1(7) . .
C16 N9 C15 N7 0.8(13) . .
C19 N9 C15 N7 174.5(10) . .
N7 N8 C16 N9 -0.5(14) . .
C15 N9 C16 N8 -0.2(14) . .
C19 N9 C16 N8 -173.9(10) . .
N11 N10 C17 N12 1.0(12) . .
Cd2 N10 C17 N12 -178.0(7) . .
C18 N12 C17 N10 -0.4(12) . .
C21 N12 C17 N10 177.5(10) . .
N10 N11 C18 N12 1.0(13) . .
C17 N12 C18 N11 -0.4(13) . .
C21 N12 C18 N11 -178.3(10) . .
C16 N9 C19 C24 71.1(15) . .
C15 N9 C19 C24 -101.0(13) . .
C16 N9 C19 C25 -50.6(15) . .
C15 N9 C19 C25 137.3(11) . .
C16 N9 C19 C20 -170.4(11) . .
C15 N9 C19 C20 17.5(16) . .
N9 C19 C20 C21 179.4(9) . .
C24 C19 C20 C21 -62.1(11) . .
C25 C19 C20 C21 59.6(12) . .
C17 N12 C21 C27 -128.4(11) . .
C18 N12 C21 C27 49.0(15) . .
C17 N12 C21 C22 112.6(11) . .
C18 N12 C21 C22 -70.0(13) . .
C17 N12 C21 C20 -5.5(15) . .
C18 N12 C21 C20 171.9(10) . .
C19 C20 C21 N12 179.2(8) . .
C19 C20 C21 C27 -57.4(12) . .
C19 C20 C21 C22 61.7(11) . .
N12 C21 C22 C23 -179.1(8) . .
C27 C21 C22 C23 59.8(11) . .
C20 C21 C22 C23 -60.7(11) . .
C21 C22 C23 C28 -59.8(12) . .
C21 C22 C23 C24 60.1(12) . .
N9 C19 C24 C23 179.0(9) . .
C25 C19 C24 C23 -60.1(12) . .
C20 C19 C24 C23 60.9(11) . .
C28 C23 C24 C19 58.7(12) . .
C22 C23 C24 C19 -60.6(12) . .
N9 C19 C25 C26 -179.0(9) . .
C24 C19 C25 C26 60.4(11) . .
C20 C19 C25 C26 -60.1(12) . .
C19 C25 C26 C27 60.0(13) . .
C19 C25 C26 C28 -59.6(12) . .
C28 C26 C27 C21 62.8(12) . .
C25 C26 C27 C21 -58.3(13) . .
N12 C21 C27 C26 178.9(9) . .
C22 C21 C27 C26 -62.4(12) . .
C20 C21 C27 C26 56.9(12) . .
C27 C26 C28 C23 -61.9(11) . .
C25 C26 C28 C23 59.7(12) . .
C22 C23 C28 C26 61.0(12) . .
C24 C23 C28 C26 -58.6(12) . .
N14 N13 C29 N15 2.4(11) . .
Cd2 N13 C29 N15 -158.6(6) . .
C30 N15 C29 N13 -3.0(11) . .
C33 N15 C29 N13 179.8(8) . .
C29 N15 C30 N14 2.4(11) . .
C33 N15 C30 N14 179.4(9) . .
N13 N14 C30 N15 -1.1(11) . .
N17 N16 C31 N18 -1.5(11) . .
Cd1 N16 C31 N18 -160.0(6) 2_656 .
C32 N18 C31 N16 1.0(11) . .
C35 N18 C31 N16 179.5(9) . .
N16 N17 C32 N18 -0.8(11) . .
C31 N18 C32 N17 -0.1(11) . .
C35 N18 C32 N17 -178.4(9) . .
C30 N15 C33 C38 134.5(10) . .
C29 N15 C33 C38 -49.1(12) . .
C30 N15 C33 C34 -105.9(11) . .
C29 N15 C33 C34 70.5(12) . .
C30 N15 C33 C39 16.0(13) . .
C29 N15 C33 C39 -167.7(8) . .
N15 C33 C34 C35 180.0(8) . .
C38 C33 C34 C35 -61.6(11) . .
C39 C33 C34 C35 59.4(11) . .
C31 N18 C35 C36 -176.4(9) . .
C32 N18 C35 C36 1.6(13) . .
C31 N18 C35 C41 -53.6(12) . .
C32 N18 C35 C41 124.4(10) . .
C31 N18 C35 C34 65.5(12) . .
C32 N18 C35 C34 -116.5(11) . .
C33 C34 C35 N18 -179.0(8) . .
C33 C34 C35 C36 61.6(11) . .
C33 C34 C35 C41 -59.5(11) . .
N18 C35 C36 C37 -178.9(8) . .
C41 C35 C36 C37 58.9(11) . .
C34 C35 C36 C37 -61.1(11) . .
C35 C36 C37 C42 -58.4(11) . .
C35 C36 C37 C38 60.8(11) . .
N15 C33 C38 C37 179.1(8) . .
C34 C33 C38 C37 58.8(10) . .
C39 C33 C38 C37 -63.0(10) . .
C36 C37 C38 C33 -58.9(11) . .
C42 C37 C38 C33 62.4(11) . .
N15 C33 C39 C40 179.2(8) . .
C38 C33 C39 C40 61.9(10) . .
C34 C33 C39 C40 -59.0(10) . .
C33 C39 C40 C42 -61.6(10) . .
C33 C39 C40 C41 60.3(11) . .
C42 C40 C41 C35 58.9(11) . .
C39 C40 C41 C35 -62.4(11) . .
N18 C35 C41 C40 178.9(8) . .
C36 C35 C41 C40 -58.7(11) . .
C34 C35 C41 C40 60.6(10) . .
C41 C40 C42 C37 -58.3(11) . .
C39 C40 C42 C37 63.4(11) . .
C36 C37 C42 C40 58.3(12) . .
C38 C37 C42 C40 -62.7(11) . .
N20 N19 C43 N21 -1.8(12) . .
Cd2 N19 C43 N21 -174.8(7) . .
C44 N21 C43 N19 1.0(12) . .
C47 N21 C43 N19 172.7(9) . .
N19 N20 C44 N21 -1.3(12) . .
C43 N21 C44 N20 0.3(12) . .
C47 N21 C44 N20 -171.5(9) . .
N23 N22 C45 N24 1.8(13) . .
Cd1 N22 C45 N24 -179.8(7) 2_556 .
C46 N24 C45 N22 -0.7(13) . .
C49 N24 C45 N22 171.7(9) . .
N22 N23 C46 N24 1.8(13) . .
C45 N24 C46 N23 -0.8(13) . .
C49 N24 C46 N23 -173.7(9) . .
C44 N21 C47 C53 169.9(10) . .
C43 N21 C47 C53 0.2(14) . .
C44 N21 C47 C52 -66.6(13) . .
C43 N21 C47 C52 123.7(11) . .
C44 N21 C47 C48 50.8(14) . .
C43 N21 C47 C48 -118.9(11) . .
N21 C47 C48 C49 179.6(8) . .
C53 C47 C48 C49 59.4(12) . .
C52 C47 C48 C49 -61.1(11) . .
C45 N24 C49 C55 119.8(12) . .
C46 N24 C49 C55 -69.3(13) . .
C45 N24 C49 C48 -119.8(12) . .
C46 N24 C49 C48 51.1(14) . .
C45 N24 C49 C50 -2.3(15) . .
C46 N24 C49 C50 168.5(10) . .
C47 C48 C49 N24 179.1(8) . .
C47 C48 C49 C55 -59.1(11) . .
C47 C48 C49 C50 61.0(12) . .
N24 C49 C50 C51 -176.5(8) . .
C55 C49 C50 C51 59.7(11) . .
C48 C49 C50 C51 -60.7(11) . .
C49 C50 C51 C56 -58.7(11) . .
C49 C50 C51 C52 60.5(11) . .
N21 C47 C52 C51 177.4(8) . .
C53 C47 C52 C51 -58.9(12) . .
C48 C47 C52 C51 60.8(11) . .
C50 C51 C52 C47 -61.4(12) . .
C56 C51 C52 C47 58.0(12) . .
N21 C47 C53 C54 -177.2(8) . .
C52 C47 C53 C54 59.1(11) . .
C48 C47 C53 C54 -59.7(10) . .
C47 C53 C54 C56 -60.3(11) . .
C47 C53 C54 C55 60.5(11) . .
N24 C49 C55 C54 178.7(8) . .
C48 C49 C55 C54 60.6(11) . .
C50 C49 C55 C54 -59.0(11) . .
C56 C54 C55 C49 59.1(11) . .
C53 C54 C55 C49 -60.5(12) . .
C55 C54 C56 C51 -58.3(12) . .
C53 C54 C56 C51 61.0(12) . .
C50 C51 C56 C54 58.5(13) . .
C52 C51 C56 C54 -60.5(12) . .
