#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:23:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180503 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/72/7217242.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_7217242
loop_
_publ_author_name
'Khullar, Sadhika'
'Mandal, Sanjay'
_publ_section_title
;
 Non-hydrothermal synthesis, structural characterization and
 thermochemistry of water soluble and neutral coordination polymers of
 Zn(II) and Cd(II): precursors for the submicron-sized crystalline ZnO/CdO
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/C4RA03928A
_journal_year                    2014
_chemical_formula_moiety         'C72 H68 Cd4 N12 O16'
_chemical_formula_sum            'C72 H68 Cd4 N12 O16'
_chemical_formula_weight         1806.98
_chemical_name_common            '[Cd2(bpea)2(adc)2]n'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                117.123(2)
_cell_angle_beta                 97.071(3)
_cell_angle_gamma                94.552(3)
_cell_formula_units_Z            2
_cell_length_a                   15.3785(18)
_cell_length_b                   16.5020(9)
_cell_length_c                   16.6992(10)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.0509
_cell_measurement_theta_min      2.3979
_cell_volume                     3698.8(5)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.2'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker kappa Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45426
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.35
_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.761
_refine_diff_density_min         -1.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         13099
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0313P)²+16.9047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                11223
_reflns_number_total             13099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra03928a2.cif
_cod_data_source_block           6
_cod_database_code               7217242
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cd Cd1 0.65354(2) 0.78953(3) 0.52735(3) 0.03082(10) Uani d . 1
Cd Cd2 0.34568(3) 0.68392(3) 0.94571(3) 0.03967(12) Uani d . 1
Cd Cd3 0.17735(2) 0.52954(2) 0.28854(3) 0.03040(10) Uani d . 1
Cd Cd4 -0.14636(3) -0.03366(3) 0.20898(3) 0.03272(11) Uani d . 1
N N1 0.8080(3) 0.8557(4) 0.5839(3) 0.0470(12) Uani d . 1
N N2 0.6621(3) 0.9481(3) 0.6191(3) 0.0447(12) Uani d . 1
N N3 0.7348(3) 0.6682(3) 0.4792(3) 0.0383(11) Uani d . 1
N N4 0.3223(4) 0.8364(4) 1.0235(4) 0.0599(15) Uani d . 1
N N5 0.1873(3) 0.6862(3) 0.9314(3) 0.0445(12) Uani d . 1
N N6 0.2790(3) 0.5350(3) 0.8510(3) 0.0382(11) Uani d . 1
N N7 0.2378(3) 0.4727(3) 0.1558(3) 0.0382(11) Uani d . 1
N N8 0.3343(3) 0.5637(3) 0.3356(3) 0.0431(12) Uani d . 1
N N9 0.2035(3) 0.6211(3) 0.4444(3) 0.0355(10) Uani d . 1
N N10 -0.1961(3) -0.1309(3) 0.0562(3) 0.0385(11) Uani d . 1
N N11 -0.3088(3) -0.0709(3) 0.1862(3) 0.0410(11) Uani d . 1
N N12 -0.1927(4) 0.0346(3) 0.3501(3) 0.0494(13) Uani d . 1
O O1 0.6188(4) 0.8252(4) 0.4002(3) 0.0831(18) Uani d . 1
O O2 0.5607(3) 0.6935(4) 0.3822(3) 0.0655(13) Uani d . 1
O O3 0.4771(4) 0.6471(10) 0.0310(5) 0.211(6) Uani d . 1
O O4 0.3720(5) 0.6953(6) 0.0898(4) 0.134(3) Uani d . 1
O O5 0.5377(3) 0.7605(4) 0.5872(3) 0.0656(14) Uani d . 1
O O6 0.6603(3) 0.7834(3) 0.6816(3) 0.0512(11) Uani d . 1
O O7 0.3461(4) 0.7107(4) 0.8075(4) 0.0756(15) Uani d . 1
O O8 0.4625(4) 0.7093(8) 0.8863(6) 0.177(5) Uani d . 1
O O9 0.1899(3) 0.6903(3) 0.2865(3) 0.0509(11) Uani d . 1
O O10 0.0705(3) 0.5845(3) 0.2329(3) 0.0557(12) Uani d . 1
O O11 -0.0138(3) 0.8940(4) 0.1926(5) 0.0857(19) Uani d . 1
O O12 -0.1199(4) 0.8402(4) 0.2388(4) 0.0686(14) Uani d . 1
O O13 0.1296(3) 0.3864(3) 0.2568(3) 0.0634(14) Uani d . 1
O O14 0.0268(3) 0.4520(3) 0.3344(3) 0.0621(13) Uani d . 1
O O15 -0.0416(4) 0.0980(4) 0.2761(4) 0.0824(17) Uani d . 1
O O16 -0.1291(4) 0.0882(4) 0.1622(4) 0.095(2) Uani d . 1
C C1 0.7407(5) 0.9935(4) 0.6720(4) 0.0508(16) Uani d . 1
C C2 0.8121(5) 0.9369(4) 0.6723(5) 0.064(2) Uani d . 1
H H2A 0.8706 0.9758 0.6896 0.077 Uiso calc R 1
H H2B 0.8071 0.9168 0.7193 0.077 Uiso calc R 1
C C3 0.8513(4) 0.7852(5) 0.5962(5) 0.0570(18) Uani d . 1
H H3A 0.8393 0.7859 0.6534 0.068 Uiso calc R 1
H H3B 0.9162 0.8005 0.6028 0.068 Uiso calc R 1
C C4 0.8203(4) 0.6898(5) 0.5178(4) 0.0464(15) Uani d . 1
C C5 0.7041(4) 0.5812(4) 0.4130(4) 0.0464(15) Uani d . 1
H H5 0.6434 0.5662 0.3848 0.056 Uiso calc R 1
C C6 0.7572(5) 0.5130(5) 0.3846(5) 0.0546(17) Uani d . 1
H H6 0.7333 0.4519 0.3391 0.065 Uiso calc R 1
C C7 0.8454(5) 0.5361(5) 0.4238(5) 0.0605(19) Uani d . 1
H H7 0.8841 0.4912 0.4049 0.073 Uiso calc R 1
C C8 0.8772(5) 0.6250(5) 0.4909(5) 0.0620(19) Uani d . 1
H H8 0.9381 0.6418 0.5186 0.074 Uiso calc R 1
C C9 0.7534(6) 1.0887(5) 0.7271(5) 0.065(2) Uani d . 1
H H9 0.81 1.1207 0.7624 0.078 Uiso calc R 1
C C10 0.6828(7) 1.1356(5) 0.7300(5) 0.075(3) Uani d . 1
H H10 0.6898 1.2002 0.769 0.09 Uiso calc R 1
C C11 0.6029(7) 1.0890(5) 0.6764(6) 0.076(2) Uani d . 1
H H11 0.5536 1.1204 0.6768 0.092 Uiso calc R 1
C C12 0.5953(5) 0.9953(5) 0.6216(5) 0.0602(18) Uani d . 1
H H12 0.5397 0.9627 0.5839 0.072 Uiso calc R 1
C C13 0.8376(8) 0.8876(8) 0.5192(8) 0.113(4) Uiso d D 1
C C14 0.9257(13) 0.9209(16) 0.5152(17) 0.119(7) Uiso d PD 0.5
C C14A 0.8581(16) 0.8274(15) 0.4407(14) 0.118(7) Uiso d PD 0.5
C C15 0.5730(4) 0.7506(5) 0.3555(4) 0.0422(14) Uani d . 1
C C16 0.5307(4) 0.7243(4) 0.2609(4) 0.0408(13) Uani d . 1
C C17 0.4938(4) 0.7027(4) 0.1857(4) 0.0439(14) Uani d . 1
C C18 0.4443(4) 0.6809(5) 0.0942(4) 0.0494(16) Uani d . 1
C C19 0.5797(4) 0.7658(4) 0.6592(4) 0.0413(14) Uani d . 1
C C20 0.5246(4) 0.7482(5) 0.7181(4) 0.0484(15) Uani d . 1
C C21 0.4802(4) 0.7338(5) 0.7641(5) 0.0557(17) Uani d . 1
C C22 0.4242(5) 0.7160(5) 0.8230(5) 0.0587(19) Uani d . 1
C C23 0.1906(4) 0.5222(4) 0.8227(4) 0.0391(13) Uani d . 1
C C24 0.3834(6) 0.9060(5) 1.0868(5) 0.080(3) Uani d . 1
H H24 0.4414 0.8939 1.0998 0.096 Uiso calc R 1
C C25 0.3654(8) 0.9938(6) 1.1332(6) 0.089(3) Uani d . 1
H H25 0.4109 1.0416 1.1765 0.106 Uiso calc R 1
C C26 0.2844(8) 1.0124(5) 1.1178(5) 0.081(3) Uani d . 1
H H26 0.2713 1.0731 1.1504 0.097 Uiso calc R 1
C C27 0.2201(7) 0.9425(5) 1.0542(5) 0.079(3) Uani d . 1
H H27 0.1616 0.9539 1.042 0.095 Uiso calc R 1
C C28 0.2424(6) 0.8540(4) 1.0077(4) 0.0581(18) Uani d . 1
C C29 0.1762(5) 0.7749(5) 0.9309(5) 0.064(2) Uani d . 1
H H29A 0.1151 0.7876 0.9387 0.076 Uiso calc R 1
H H29B 0.1853 0.7701 0.8713 0.076 Uiso calc R 1
C C30 0.1498(5) 0.6823(5) 1.0058(5) 0.0649(19) Uani d . 1
H H30A 0.1786 0.7376 1.0631 0.078 Uiso calc R 1
H H30B 0.0863 0.688 0.9959 0.078 Uiso calc R 1
C C31 0.1550(10) 0.6057(9) 1.0210(8) 0.142(5) Uani d . 1
H H31A 0.1154 0.5521 0.9716 0.212 Uiso calc R 1
H H31B 0.1373 0.619 1.0796 0.212 Uiso calc R 1
H H31C 0.2161 0.5927 1.0224 0.212 Uiso calc R 1
C C32 0.1491(4) 0.6075(4) 0.8416(4) 0.0520(16) Uani d . 1
H H32A 0.1568 0.625 0.7933 0.062 Uiso calc R 1
H H32B 0.0847 0.5932 0.8386 0.062 Uiso calc R 1
C C33 0.3185(4) 0.4601(5) 0.8300(4) 0.0485(15) Uani d . 1
H H33 0.3808 0.468 0.8494 0.058 Uiso calc R 1
C C34 0.2720(5) 0.3715(5) 0.7809(5) 0.0538(17) Uani d . 1
H H34 0.3019 0.3196 0.7657 0.065 Uiso calc R 1
C C35 0.1824(5) 0.3601(5) 0.7547(5) 0.0555(17) Uani d . 1
H H35 0.1488 0.3001 0.7225 0.067 Uiso calc R 1
C C36 0.1416(4) 0.4360(4) 0.7753(4) 0.0504(16) Uani d . 1
H H36 0.0793 0.429 0.7568 0.061 Uiso calc R 1
C C37 0.1431(4) 0.6319(4) 0.4986(4) 0.0465(15) Uani d . 1
H H37 0.0842 0.6006 0.4718 0.056 Uiso calc R 1
C C38 0.1638(5) 0.6869(5) 0.5920(5) 0.0558(17) Uani d . 1
H H38 0.1197 0.6947 0.6289 0.067 Uiso calc R 1
C C39 0.2495(5) 0.7304(4) 0.6308(4) 0.0526(16) Uani d . 1
H H39 0.2655 0.768 0.6952 0.063 Uiso calc R 1
C C40 0.3118(4) 0.7191(4) 0.5759(4) 0.0462(15) Uani d . 1
H H40 0.3714 0.7486 0.6017 0.055 Uiso calc R 1
C C41 0.2867(4) 0.6642(4) 0.4822(4) 0.0365(12) Uani d . 1
C C42 0.3516(4) 0.6542(4) 0.4189(4) 0.0422(14) Uani d . 1
H H7A 0.3491 0.7033 0.4007 0.051 Uiso calc R 1
H H7B 0.4123 0.6628 0.4522 0.051 Uiso calc R 1
C C43 0.3682(4) 0.5728(5) 0.2599(5) 0.062(2) Uani d . 1
H H41A 0.4329 0.5718 0.2672 0.075 Uiso calc R 1
H H41B 0.3582 0.633 0.2641 0.075 Uiso calc R 1
C C44 0.3243(4) 0.4973(4) 0.1669(4) 0.0462(15) Uani d . 1
C C45 0.3705(4) 0.4625(4) 0.0952(5) 0.0543(17) Uani d . 1
H H46 0.433 0.4789 0.1057 0.065 Uiso calc R 1
C C46 0.3253(5) 0.4047(5) 0.0101(5) 0.0554(17) Uani d . 1
H H45 0.3557 0.3822 -0.0402 0.066 Uiso calc R 1
C C47 0.2345(5) 0.3784(5) -0.0036(4) 0.0560(17) Uani d . 1
H H44 0.2016 0.3373 -0.0627 0.067 Uiso calc R 1
C C48 0.1943(4) 0.4143(4) 0.0715(4) 0.0501(15) Uani d . 1
H H43 0.1322 0.3966 0.0632 0.06 Uiso calc R 1
C C49 0.3749(6) 0.4941(5) 0.3476(6) 0.076(2) Uani d . 1
H H47A 0.3637 0.4374 0.2879 0.092 Uiso calc R 1
H H47B 0.4398 0.5146 0.3649 0.092 Uiso calc R 1
C C50 0.3480(7) 0.4716(7) 0.4114(7) 0.094(3) Uani d . 1
H H48A 0.3184 0.5205 0.4524 0.142 Uiso calc R 1
H H48B 0.3998 0.4647 0.447 0.142 Uiso calc R 1
H H48C 0.3068 0.4135 0.3803 0.142 Uiso calc R 1
C C51 0.1107(4) 0.6633(4) 0.2543(4) 0.0409(13) Uani d . 1
C C52 0.0559(4) 0.7256(4) 0.2383(4) 0.0465(15) Uani d . 1
C C53 0.0105(4) 0.7764(4) 0.2282(4) 0.0494(15) Uani d . 1
C C54 -0.0455(5) 0.8410(4) 0.2197(4) 0.0487(16) Uani d . 1
C C55 0.0602(4) 0.3855(4) 0.2875(4) 0.0368(13) Uani d . 1
C C56 0.0156(4) 0.2932(4) 0.2628(4) 0.0369(12) Uani d . 1
C C57 -0.0210(4) 0.2179(4) 0.2418(4) 0.0387(13) Uani d . 1
C C58 -0.0670(4) 0.1282(4) 0.2232(4) 0.0431(14) Uani d . 1
C C59 -0.1462(6) 0.1061(5) 0.4267(4) 0.064(2) Uani d . 1
H H57 -0.0895 0.1314 0.4245 0.077 Uiso calc R 1
C C60 -0.1765(8) 0.1446(6) 0.5082(5) 0.084(3) Uani d . 1
H H56 -0.1416 0.195 0.5611 0.1 Uiso calc R 1
C C61 -0.2577(8) 0.1087(6) 0.5108(5) 0.087(3) Uani d . 1
H H55 -0.2808 0.1343 0.566 0.104 Uiso calc R 1
C C62 -0.3062(6) 0.0359(5) 0.4344(5) 0.075(2) Uani d . 1
H H54 -0.3632 0.0103 0.436 0.09 Uiso calc R 1
C C63 -0.2718(5) -0.0006(4) 0.3541(4) 0.0537(17) Uani d . 1
C C64 -0.3196(5) -0.0826(5) 0.2672(5) 0.0569(18) Uani d . 1
H H58A -0.2961 -0.1388 0.2616 0.068 Uiso calc R 1
H H58B -0.3835 -0.0908 0.2699 0.068 Uiso calc R 1
C C65 -0.3588(4) 0.0026(4) 0.1862(5) 0.0523(16) Uani d . 1
H H59A -0.422 -0.0154 0.1855 0.063 Uiso calc R 1
H H59B -0.3364 0.0601 0.2438 0.063 Uiso calc R 1
C C66 -0.3532(5) 0.0219(5) 0.1086(5) 0.069(2) Uani d . 1
H H60A -0.2912 0.042 0.1097 0.104 Uiso calc R 1
H H60B -0.3882 0.0706 0.1138 0.104 Uiso calc R 1
H H60C -0.3766 -0.0341 0.051 0.104 Uiso calc R 1
C C67 -0.3347(4) -0.1585(4) 0.1006(4) 0.0490(15) Uani d . 1
H H61A -0.3978 -0.1634 0.0755 0.059 Uiso calc R 1
H H61B -0.3294 -0.2102 0.1149 0.059 Uiso calc R 1
C C68 -0.2806(4) -0.1687(4) 0.0291(4) 0.0397(13) Uani d . 1
C C69 -0.3168(5) -0.2218(4) -0.0643(4) 0.0532(17) Uani d . 1
H H66 -0.3779 -0.2472 -0.0832 0.064 Uiso calc R 1
C C70 -0.2633(6) -0.2367(4) -0.1276(5) 0.0600(19) Uani d . 1
H H65 -0.2869 -0.2732 -0.191 0.072 Uiso calc R 1
C C71 -0.1753(5) -0.1986(5) -0.0995(5) 0.0600(18) Uani d . 1
H H64 -0.1367 -0.2086 -0.1423 0.072 Uiso calc R 1
C C72 -0.1449(5) -0.1452(4) -0.0067(5) 0.0542(17) Uani d . 1
H H63 -0.0845 -0.1172 0.0135 0.065 Uiso calc R 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O5 Cd1 N3 . . 111.16(19)
O5 Cd1 N2 . . 91.30(19)
N3 Cd1 N2 . . 144.40(17)
O5 Cd1 O2 . . 85.36(17)
N3 Cd1 O2 . . 82.68(17)
N2 Cd1 O2 . . 127.92(18)
O5 Cd1 N1 . . 136.09(16)
N3 Cd1 N1 . . 72.93(17)
N2 Cd1 N1 . . 71.79(18)
O2 Cd1 N1 . . 137.12(18)
O5 Cd1 O1 . . 116.85(19)
N3 Cd1 O1 . . 107.64(19)
N2 Cd1 O1 . . 84.21(17)
O2 Cd1 O1 . . 52.73(16)
N1 Cd1 O1 . . 101.79(18)
O5 Cd1 O6 . . 52.76(14)
N3 Cd1 O6 . . 87.96(15)
N2 Cd1 O6 . . 84.24(16)
O2 Cd1 O6 . . 129.82(16)
N1 Cd1 O6 . . 84.72(15)
O1 Cd1 O6 . . 164.22(18)
O5 Cd1 C15 . . 102.09(16)
N3 Cd1 C15 . . 95.63(17)
N2 Cd1 C15 . . 106.58(18)
O2 Cd1 C15 . . 26.51(17)
N1 Cd1 C15 . . 121.37(17)
O1 Cd1 C15 . . 26.22(16)
O6 Cd1 C15 . . 153.59(16)
O8 Cd2 N6 . . 106.9(3)
O8 Cd2 O4 . 1_556 118.4(3)
N6 Cd2 O4 . 1_556 105.1(3)
O8 Cd2 N4 . . 97.3(3)
N6 Cd2 N4 . . 144.99(19)
O4 Cd2 N4 1_556 . 84.2(2)
O8 Cd2 N5 . . 140.7(2)
N6 Cd2 N5 . . 73.62(16)
O4 Cd2 N5 1_556 . 98.3(2)
N4 Cd2 N5 . . 71.63(19)
O8 Cd2 O7 . . 51.41(19)
N6 Cd2 O7 . . 89.66(18)
O4 Cd2 O7 1_556 . 164.7(3)
N4 Cd2 O7 . . 86.0(2)
N5 Cd2 O7 . . 89.67(17)
O8 Cd2 O3 . 1_556 76.5(2)
N6 Cd2 O3 . 1_556 97.3(3)
O4 Cd2 O3 1_556 1_556 48.2(2)
N4 Cd2 O3 . 1_556 112.9(3)
N5 Cd2 O3 . 1_556 142.7(2)
O7 Cd2 O3 . 1_556 126.93(19)
O8 Cd2 C22 . . 25.7(2)
N6 Cd2 C22 . . 98.83(19)
O4 Cd2 C22 1_556 . 143.2(3)
N4 Cd2 C22 . . 92.1(2)
N5 Cd2 C22 . . 115.27(19)
O7 Cd2 C22 . . 25.71(17)
O3 Cd2 C22 1_556 . 101.7(2)
O13 Cd3 O10 . . 109.70(18)
O13 Cd3 N9 . . 108.98(17)
O10 Cd3 N9 . . 105.84(17)
O13 Cd3 N7 . . 89.15(16)
O10 Cd3 N7 . . 93.65(17)
N9 Cd3 N7 . . 146.26(16)
O13 Cd3 N8 . . 110.26(18)
O10 Cd3 N8 . . 137.59(17)
N9 Cd3 N8 . . 73.68(16)
N7 Cd3 N8 . . 73.38(16)
N10 Cd4 O15 . . 128.18(19)
N10 Cd4 N12 . . 142.80(18)
O15 Cd4 N12 . . 83.2(2)
N10 Cd4 O12 . 1_545 92.08(18)
O15 Cd4 O12 . 1_545 119.1(2)
N12 Cd4 O12 . 1_545 87.02(17)
N10 Cd4 O11 . 1_545 87.23(19)
O15 Cd4 O11 . 1_545 81.4(2)
N12 Cd4 O11 . 1_545 120.6(2)
O12 Cd4 O11 1_545 1_545 53.69(17)
N10 Cd4 N11 . . 72.54(16)
O15 Cd4 N11 . . 136.95(19)
N12 Cd4 N11 . . 70.41(18)
O12 Cd4 N11 1_545 . 93.54(17)
O11 Cd4 N11 1_545 . 141.30(16)
N10 Cd4 O16 . . 84.96(17)
O15 Cd4 O16 . . 52.51(17)
N12 Cd4 O16 . . 105.9(2)
O12 Cd4 O16 1_545 . 162.2(2)
O11 Cd4 O16 1_545 . 108.6(2)
N11 Cd4 O16 . . 102.20(18)
N10 Cd4 C54 . 1_545 90.21(17)
O15 Cd4 C54 . 1_545 100.6(2)
N12 Cd4 C54 . 1_545 104.3(2)
O12 Cd4 C54 1_545 1_545 26.60(18)
O11 Cd4 C54 1_545 1_545 27.10(19)
N11 Cd4 C54 . 1_545 118.18(18)
O16 Cd4 C54 . 1_545 135.7(2)
N10 Cd4 C58 . . 106.83(18)
O15 Cd4 C58 . . 26.61(17)
N12 Cd4 C58 . . 95.23(18)
O12 Cd4 C58 1_545 . 143.55(19)
O11 Cd4 C58 1_545 . 95.52(17)
N11 Cd4 C58 . . 121.53(16)
O16 Cd4 C58 . . 25.90(16)
C54 Cd4 C58 1_545 . 120.29(19)
C2 N1 C3 . . 110.3(5)
C2 N1 C13 . . 108.0(7)
C3 N1 C13 . . 118.9(6)
C2 N1 Cd1 . . 106.5(4)
C3 N1 Cd1 . . 105.3(4)
C13 N1 Cd1 . . 107.2(5)
C12 N2 C1 . . 118.8(6)
C12 N2 Cd1 . . 124.7(5)
C1 N2 Cd1 . . 116.5(4)
C4 N3 C5 . . 118.6(5)
C4 N3 Cd1 . . 115.6(4)
C5 N3 Cd1 . . 125.7(4)
C28 N4 C24 . . 117.9(7)
C28 N4 Cd2 . . 117.3(4)
C24 N4 Cd2 . . 124.7(6)
C30 N5 C32 . . 112.7(5)
C30 N5 C29 . . 110.1(6)
C32 N5 C29 . . 110.7(5)
C30 N5 Cd2 . . 113.7(4)
C32 N5 Cd2 . . 104.7(4)
C29 N5 Cd2 . . 104.6(4)
C33 N6 C23 . . 117.9(5)
C33 N6 Cd2 . . 125.3(4)
C23 N6 Cd2 . . 116.3(4)
C44 N7 C48 . . 118.0(5)
C44 N7 Cd3 . . 115.9(4)
C48 N7 Cd3 . . 126.0(4)
C49 N8 C42 . . 113.4(5)
C49 N8 C43 . . 107.9(6)
C42 N8 C43 . . 109.7(5)
C49 N8 Cd3 . . 115.2(4)
C42 N8 Cd3 . . 105.6(3)
C43 N8 Cd3 . . 104.6(4)
C41 N9 C37 . . 119.0(5)
C41 N9 Cd3 . . 115.8(4)
C37 N9 Cd3 . . 125.1(4)
C68 N10 C72 . . 119.0(5)
C68 N10 Cd4 . . 118.3(4)
C72 N10 Cd4 . . 122.6(4)
C67 N11 C64 . . 111.8(5)
C67 N11 C65 . . 112.5(5)
C64 N11 C65 . . 109.2(5)
C67 N11 Cd4 . . 106.2(3)
C64 N11 Cd4 . . 101.5(4)
C65 N11 Cd4 . . 115.1(3)
C63 N12 C59 . . 117.9(6)
C63 N12 Cd4 . . 116.7(4)
C59 N12 Cd4 . . 125.4(5)
C15 O1 Cd1 . . 89.9(4)
C15 O2 Cd1 . . 92.9(4)
C18 O3 Cd2 . 1_554 85.9(6)
C18 O4 Cd2 . 1_554 100.7(5)
C19 O5 Cd1 . . 99.2(4)
C19 O6 Cd1 . . 83.7(3)
C22 O7 Cd2 . . 85.9(4)
C22 O8 Cd2 . . 99.7(5)
C51 O10 Cd3 . . 100.2(4)
C54 O11 Cd4 . 1_565 90.6(4)
C54 O12 Cd4 . 1_565 92.1(4)
C55 O13 Cd3 . . 108.5(4)
C58 O15 Cd4 . . 96.4(4)
C58 O16 Cd4 . . 89.5(4)
N2 C1 C9 . . 120.9(7)
N2 C1 C2 . . 117.0(5)
C9 C1 C2 . . 122.0(7)
N1 C2 C1 . . 113.1(5)
N1 C2 H2A . . 109.0
C1 C2 H2A . . 109.0
N1 C2 H2B . . 109.0
C1 C2 H2B . . 109.0
H2A C2 H2B . . 107.8
N1 C3 C4 . . 112.9(5)
N1 C3 H3A . . 109.0
C4 C3 H3A . . 109.0
N1 C3 H3B . . 109.0
C4 C3 H3B . . 109.0
H3A C3 H3B . . 107.8
N3 C4 C8 . . 121.2(6)
N3 C4 C3 . . 117.5(5)
C8 C4 C3 . . 121.2(6)
N3 C5 C6 . . 122.9(6)
N3 C5 H5 . . 118.6
C6 C5 H5 . . 118.6
C7 C6 C5 . . 118.2(7)
C7 C6 H6 . . 120.9
C5 C6 H6 . . 120.9
C6 C7 C8 . . 119.2(6)
C6 C7 H7 . . 120.4
C8 C7 H7 . . 120.4
C7 C8 C4 . . 120.0(7)
C7 C8 H8 . . 120.0
C4 C8 H8 . . 120.0
C10 C9 C1 . . 119.2(8)
C10 C9 H9 . . 120.4
C1 C9 H9 . . 120.4
C11 C10 C9 . . 119.6(7)
C11 C10 H10 . . 120.2
C9 C10 H10 . . 120.2
C10 C11 C12 . . 118.3(8)
C10 C11 H11 . . 120.8
C12 C11 H11 . . 120.9
N2 C12 C11 . . 123.2(8)
N2 C12 H12 . . 118.4
C11 C12 H12 . . 118.4
C14A C13 C14 . . 72.3(15)
C14A C13 N1 . . 120.1(14)
C14 C13 N1 . . 129.4(13)
C13 C14 C14A . . 50.6(9)
C13 C14A C14 . . 57.0(11)
O1 C15 O2 . . 124.5(6)
O1 C15 C16 . . 118.5(6)
O2 C15 C16 . . 116.9(6)
O1 C15 Cd1 . . 63.9(3)
O2 C15 Cd1 . . 60.6(3)
C16 C15 Cd1 . . 176.8(5)
C17 C16 C15 . . 177.6(6)
C16 C17 C18 . . 176.1(7)
O3 C18 O4 . . 122.8(7)
O3 C18 C17 . . 119.6(7)
O4 C18 C17 . . 117.6(6)
O6 C19 O5 . . 124.4(5)
O6 C19 C20 . . 120.1(5)
O5 C19 C20 . . 115.5(5)
C21 C20 C19 . . 179.2(8)
C20 C21 C22 . . 179.5(9)
O7 C22 O8 . . 123.0(7)
O7 C22 C21 . . 120.3(6)
O8 C22 C21 . . 116.7(7)
O7 C22 Cd2 . . 68.4(4)
O8 C22 Cd2 . . 54.6(4)
C21 C22 Cd2 . . 171.3(5)
N6 C23 C36 . . 121.8(6)
N6 C23 C32 . . 116.6(5)
C36 C23 C32 . . 121.5(5)
N4 C24 C25 . . 122.5(9)
N4 C24 H24 . . 118.8
C25 C24 H24 . . 118.8
C26 C25 C24 . . 120.1(9)
C26 C25 H25 . . 119.9
C24 C25 H25 . . 119.9
C25 C26 C27 . . 118.9(8)
C25 C26 H26 . . 120.5
C27 C26 H26 . . 120.5
C26 C27 C28 . . 118.6(9)
C26 C27 H27 . . 120.7
C28 C27 H27 . . 120.7
N4 C28 C27 . . 122.0(7)
N4 C28 C29 . . 116.6(6)
C27 C28 C29 . . 121.3(8)
N5 C29 C28 . . 110.7(5)
N5 C29 H29A . . 109.5
C28 C29 H29A . . 109.5
N5 C29 H29B . . 109.5
C28 C29 H29B . . 109.5
H29A C29 H29B . . 108.1
C31 C30 N5 . . 120.0(8)
C31 C30 H30A . . 107.3
N5 C30 H30A . . 107.3
C31 C30 H30B . . 107.3
N5 C30 H30B . . 107.3
H30A C30 H30B . . 106.9
C30 C31 H31A . . 109.5
C30 C31 H31B . . 109.5
H31A C31 H31B . . 109.5
C30 C31 H31C . . 109.5
H31A C31 H31C . . 109.5
H31B C31 H31C . . 109.5
N5 C32 C23 . . 113.2(5)
N5 C32 H32A . . 108.9
C23 C32 H32A . . 108.9
N5 C32 H32B . . 108.9
C23 C32 H32B . . 108.9
H32A C32 H32B . . 107.8
N6 C33 C34 . . 122.3(6)
N6 C33 H33 . . 118.8
C34 C33 H33 . . 118.8
C35 C34 C33 . . 118.8(6)
C35 C34 H34 . . 120.6
C33 C34 H34 . . 120.6
C34 C35 C36 . . 119.3(6)
C34 C35 H35 . . 120.4
C36 C35 H35 . . 120.4
C35 C36 C23 . . 119.8(6)
C35 C36 H36 . . 120.1
C23 C36 H36 . . 120.1
N9 C37 C38 . . 122.0(6)
N9 C37 H37 . . 119.0
C38 C37 H37 . . 119.0
C39 C38 C37 . . 118.8(6)
C39 C38 H38 . . 120.6
C37 C38 H38 . . 120.6
C40 C39 C38 . . 119.4(6)
C40 C39 H39 . . 120.3
C38 C39 H39 . . 120.3
C39 C40 C41 . . 119.2(6)
C39 C40 H40 . . 120.4
C41 C40 H40 . . 120.4
N9 C41 C40 . . 121.5(5)
N9 C41 C42 . . 117.5(5)
C40 C41 C42 . . 120.9(5)
N8 C42 C41 . . 113.2(5)
N8 C42 H7A . . 108.9
C41 C42 H7A . . 108.9
N8 C42 H7B . . 108.9
C41 C42 H7B . . 108.9
H7A C42 H7B . . 107.7
N8 C43 C44 . . 112.7(5)
N8 C43 H41A . . 109.0
C44 C43 H41A . . 109.0
N8 C43 H41B . . 109.0
C44 C43 H41B . . 109.0
H41A C43 H41B . . 107.8
N7 C44 C45 . . 122.3(6)
N7 C44 C43 . . 116.1(5)
C45 C44 C43 . . 121.4(6)
C46 C45 C44 . . 119.0(6)
C46 C45 H46 . . 120.5
C44 C45 H46 . . 120.5
C45 C46 C47 . . 119.9(6)
C45 C46 H45 . . 120.0
C47 C46 H45 . . 120.0
C48 C47 C46 . . 117.3(6)
C48 C47 H44 . . 121.4
C46 C47 H44 . . 121.4
N7 C48 C47 . . 123.5(6)
N7 C48 H43 . . 118.3
C47 C48 H43 . . 118.3
C50 C49 N8 . . 116.7(8)
C50 C49 H47A . . 108.1
N8 C49 H47A . . 108.1
C50 C49 H47B . . 108.1
N8 C49 H47B . . 108.1
H47A C49 H47B . . 107.3
C49 C50 H48A . . 109.5
C49 C50 H48B . . 109.5
H48A C50 H48B . . 109.5
C49 C50 H48C . . 109.5
H48A C50 H48C . . 109.5
H48B C50 H48C . . 109.5
O9 C51 O10 . . 125.0(5)
O9 C51 C52 . . 119.3(6)
O10 C51 C52 . . 115.6(5)
C53 C52 C51 . . 177.6(7)
C52 C53 C54 . . 177.8(7)
O12 C54 O11 . . 123.6(6)
O12 C54 C53 . . 119.3(6)
O11 C54 C53 . . 117.1(7)
O12 C54 Cd4 . 1_565 61.3(3)
O11 C54 Cd4 . 1_565 62.3(4)
C53 C54 Cd4 . 1_565 178.0(5)
O14 C55 O13 . . 126.9(5)
O14 C55 C56 . . 118.6(5)
O13 C55 C56 . . 114.5(5)
C57 C56 C55 . . 179.4(7)
C56 C57 C58 . . 175.7(6)
O16 C58 O15 . . 121.6(6)
O16 C58 C57 . . 121.4(6)
O15 C58 C57 . . 117.0(5)
O16 C58 Cd4 . . 64.6(3)
O15 C58 Cd4 . . 57.0(3)
C57 C58 Cd4 . . 173.5(5)
N12 C59 C60 . . 123.4(8)
N12 C59 H57 . . 118.3
C60 C59 H57 . . 118.3
C61 C60 C59 . . 118.0(8)
C61 C60 H56 . . 121.0
C59 C60 H56 . . 121.0
C60 C61 C62 . . 120.0(8)
C60 C61 H55 . . 120.0
C62 C61 H55 . . 120.0
C61 C62 C63 . . 119.4(8)
C61 C62 H54 . . 120.3
C63 C62 H54 . . 120.3
N12 C63 C62 . . 121.3(7)
N12 C63 C64 . . 115.7(5)
C62 C63 C64 . . 123.0(7)
N11 C64 C63 . . 111.3(5)
N11 C64 H58A . . 109.4
C63 C64 H58A . . 109.4
N11 C64 H58B . . 109.4
C63 C64 H58B . . 109.4
H58A C64 H58B . . 108.0
C66 C65 N11 . . 115.0(6)
C66 C65 H59A . . 108.5
N11 C65 H59A . . 108.5
C66 C65 H59B . . 108.5
N11 C65 H59B . . 108.5
H59A C65 H59B . . 107.5
C65 C66 H60A . . 109.5
C65 C66 H60B . . 109.5
H60A C66 H60B . . 109.5
C65 C66 H60C . . 109.5
H60A C66 H60C . . 109.5
H60B C66 H60C . . 109.5
N11 C67 C68 . . 114.1(5)
N11 C67 H61A . . 108.7
C68 C67 H61A . . 108.7
N11 C67 H61B . . 108.7
C68 C67 H61B . . 108.7
H61A C67 H61B . . 107.6
N10 C68 C69 . . 120.9(6)
N10 C68 C67 . . 118.1(5)
C69 C68 C67 . . 120.9(6)
C70 C69 C68 . . 119.4(6)
C70 C69 H66 . . 120.3
C68 C69 H66 . . 120.3
C69 C70 C71 . . 119.7(6)
C69 C70 H65 . . 120.1
C71 C70 H65 . . 120.1
C70 C71 C72 . . 117.6(7)
C70 C71 H64 . . 121.2
C72 C71 H64 . . 121.2
N10 C72 C71 . . 123.4(7)
N10 C72 H63 . . 118.3
C71 C72 H63 . . 118.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O5 . 2.267(4)
Cd1 N3 . 2.321(5)
Cd1 N2 . 2.335(5)
Cd1 O2 . 2.390(4)
Cd1 N1 . 2.412(5)
Cd1 O1 . 2.460(5)
Cd1 O6 . 2.614(4)
Cd1 C15 . 2.739(6)
Cd2 O8 . 2.255(6)
Cd2 N6 . 2.291(5)
Cd2 O4 1_556 2.307(6)
Cd2 N4 . 2.330(6)
Cd2 N5 . 2.423(5)
Cd2 O7 . 2.541(5)
Cd2 O3 1_556 2.600(8)
Cd2 C22 . 2.726(6)
Cd3 O13 . 2.210(4)
Cd3 O10 . 2.239(4)
Cd3 N9 . 2.298(4)
Cd3 N7 . 2.325(4)
Cd3 N8 . 2.382(5)
Cd4 N10 . 2.294(5)
Cd4 O15 . 2.314(5)
Cd4 N12 . 2.335(5)
Cd4 O12 1_545 2.403(4)
Cd4 O11 1_545 2.425(5)
Cd4 N11 . 2.464(5)
Cd4 O16 . 2.476(5)
Cd4 C54 1_545 2.738(6)
Cd4 C58 . 2.741(6)
N1 C2 . 1.462(8)
N1 C3 . 1.465(8)
N1 C13 . 1.501(13)
N2 C12 . 1.331(8)
N2 C1 . 1.338(8)
N3 C4 . 1.335(7)
N3 C5 . 1.350(7)
N4 C28 . 1.308(9)
N4 C24 . 1.340(9)
N5 C30 . 1.457(9)
N5 C32 . 1.472(8)
N5 C29 . 1.490(8)
N6 C33 . 1.341(8)
N6 C23 . 1.349(7)
N7 C44 . 1.325(7)
N7 C48 . 1.337(8)
N8 C49 . 1.429(9)
N8 C42 . 1.479(7)
N8 C43 . 1.489(8)
N9 C41 . 1.337(7)
N9 C37 . 1.342(7)
N10 C68 . 1.325(7)
N10 C72 . 1.335(8)
N11 C67 . 1.475(7)
N11 C64 . 1.478(8)
N11 C65 . 1.487(8)
N12 C63 . 1.328(9)
N12 C59 . 1.344(8)
O1 C15 . 1.210(7)
O2 C15 . 1.224(7)
O3 C18 . 1.149(9)
O3 Cd2 1_554 2.600(8)
O4 C18 . 1.156(8)
O4 Cd2 1_554 2.307(6)
O5 C19 . 1.255(7)
O6 C19 . 1.222(7)
O7 C22 . 1.186(8)
O8 C22 . 1.199(8)
O9 C51 . 1.227(7)
O10 C51 . 1.264(7)
O11 C54 . 1.247(8)
O11 Cd4 1_565 2.425(5)
O12 C54 . 1.227(8)
O12 Cd4 1_565 2.403(4)
O13 C55 . 1.242(7)
O14 C55 . 1.218(7)
O15 C58 . 1.235(8)
O16 C58 . 1.197(7)
C1 C9 . 1.393(9)
C1 C2 . 1.498(10)
C2 H2A . 0.99
C2 H2B . 0.99
C3 C4 . 1.506(9)
C3 H3A . 0.99
C3 H3B . 0.99
C4 C8 . 1.384(9)
C5 C6 . 1.383(9)
C5 H5 . 0.95
C6 C7 . 1.374(10)
C6 H6 . 0.95
C7 C8 . 1.378(10)
C7 H7 . 0.95
C8 H8 . 0.95
C9 C10 . 1.376(11)
C9 H9 . 0.95
C10 C11 . 1.361(12)
C10 H10 . 0.95
C11 C12 . 1.378(10)
C11 H11 . 0.95
C12 H12 . 0.95
C13 C14A . 1.330(16)
C13 C14 . 1.444(16)
C14 C14A . 1.64(3)
C15 C16 . 1.477(8)
C16 C17 . 1.188(8)
C17 C18 . 1.487(8)
C19 C20 . 1.482(8)
C20 C21 . 1.176(9)
C21 C22 . 1.493(9)
C23 C36 . 1.369(8)
C23 C32 . 1.508(8)
C24 C25 . 1.366(12)
C24 H24 . 0.95
C25 C26 . 1.328(13)
C25 H25 . 0.95
C26 C27 . 1.371(12)
C26 H26 . 0.95
C27 C28 . 1.402(10)
C27 H27 . 0.95
C28 C29 . 1.525(9)
C29 H29A . 0.99
C29 H29B . 0.99
C30 C31 . 1.404(13)
C30 H30A . 0.99
C30 H30B . 0.99
C31 H31A . 0.98
C31 H31B . 0.98
C31 H31C . 0.98
C32 H32A . 0.99
C32 H32B . 0.99
C33 C34 . 1.385(9)
C33 H33 . 0.95
C34 C35 . 1.364(9)
C34 H34 . 0.95
C35 C36 . 1.366(9)
C35 H35 . 0.95
C36 H36 . 0.95
C37 C38 . 1.378(9)
C37 H37 . 0.95
C38 C39 . 1.374(9)
C38 H38 . 0.95
C39 C40 . 1.372(9)
C39 H39 . 0.95
C40 C41 . 1.385(8)
C40 H40 . 0.95
C41 C42 . 1.506(8)
C42 H7A . 0.99
C42 H7B . 0.99
C43 C44 . 1.504(9)
C43 H41A . 0.99
C43 H41B . 0.99
C44 C45 . 1.384(8)
C45 C46 . 1.352(9)
C45 H46 . 0.95
C46 C47 . 1.387(10)
C46 H45 . 0.95
C47 C48 . 1.371(9)
C47 H44 . 0.95
C48 H43 . 0.95
C49 C50 . 1.374(12)
C49 H47A . 0.99
C49 H47B . 0.99
C50 H48A . 0.98
C50 H48B . 0.98
C50 H48C . 0.98
C51 C52 . 1.473(8)
C52 C53 . 1.188(8)
C53 C54 . 1.467(8)
C54 Cd4 1_565 2.738(6)
C55 C56 . 1.467(7)
C56 C57 . 1.196(8)
C57 C58 . 1.465(8)
C59 C60 . 1.373(11)
C59 H57 . 0.95
C60 C61 . 1.353(13)
C60 H56 . 0.95
C61 C62 . 1.362(12)
C61 H55 . 0.95
C62 C63 . 1.391(9)
C62 H54 . 0.95
C63 C64 . 1.505(9)
C64 H58A . 0.99
C64 H58B . 0.99
C65 C66 . 1.478(10)
C65 H59A . 0.99
C65 H59B . 0.99
C66 H60A . 0.98
C66 H60B . 0.98
C66 H60C . 0.98
C67 C68 . 1.494(8)
C67 H61A . 0.99
C67 H61B . 0.99
C68 C69 . 1.404(8)
C69 C70 . 1.366(10)
C69 H66 . 0.95
C70 C71 . 1.374(10)
C70 H65 . 0.95
C71 C72 . 1.381(9)
C71 H64 . 0.95
C72 H63 . 0.95
