#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:15:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179621 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/85/4508555.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_4508555
loop_
_publ_author_name
'Cholewa, Piotr P.'
'Beavers, Christine M.'
'Teat, Simon J.'
'Dalgarno, Scott J.'
_publ_section_title
;
 Enhancing Strategies for the Assembly of Metal--Organic Systems with
 Inherent Cavity-Containing Calix[4]arenes
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5165
_journal_paper_doi               10.1021/cg4013685
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C58 H70 Cd N4 O13'
_chemical_formula_weight         1143.58
_chemical_name_common            'PCH269 Cd DDPrC[4] TMePhen'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.253(2)
_cell_angle_beta                 101.955(2)
_cell_angle_gamma                105.345(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3697(6)
_cell_length_b                   15.0647(7)
_cell_length_c                   17.6480(9)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.47
_cell_volume                     2719.4(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD Diffractometer'
_diffrn_measurement_method       'φ and 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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40944
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.8718
_exptl_absorpt_correction_T_min  0.8163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         11071
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0455P)²+4.8782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                9347
_reflns_number_total             11071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4013685_si_002.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508555
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.86755(2) 0.620131(15) 0.584834(13) 0.01494(7) Uani 1 1 d . . .
O1 O 1.2249(2) 0.37365(15) 0.90360(12) 0.0182(4) Uani 1 1 d . . .
H1 H 1.2720 0.3444 0.8863 0.022 Uiso 1 1 calc R . .
O2 O 1.0795(2) 0.26925(14) 0.99259(12) 0.0166(4) Uani 1 1 d . . .
O3 O 1.2201(2) 0.16270(15) 0.93844(13) 0.0223(5) Uani 1 1 d . . .
H3 H 1.1704 0.1926 0.9503 0.027 Uiso 1 1 calc R . .
O4 O 1.41209(19) 0.30065(15) 0.88156(12) 0.0183(5) Uani 1 1 d . . .
O5 O 1.0269(2) 0.53446(15) 0.61394(12) 0.0197(5) Uani 1 1 d . . .
O6 O 0.8960(2) 0.55247(15) 0.68851(12) 0.0197(5) Uani 1 1 d . . .
O7 O 0.8442(2) -0.25008(15) 0.70603(13) 0.0238(5) Uani 1 1 d . . .
O8 O 1.0089(2) -0.23233(16) 0.65542(13) 0.0240(5) Uani 1 1 d . . .
O9 O 0.9382(2) 0.62945(16) 0.47039(13) 0.0217(5) Uani 1 1 d . . .
O10 O 0.8931(3) 0.2331(2) 0.56900(18) 0.0524(8) Uani 1 1 d . . .
O11 O 0.9564(7) 0.1050(3) 0.4385(3) 0.130(2) Uani 1 1 d . . .
O12 O 0.3013(5) 0.1222(4) 0.0899(3) 0.1147(17) Uani 1 1 d . . .
O13 O 0.5259(6) 0.0749(4) 0.1163(4) 0.0394(6) Uani 0.50 1 d PD A 2
N1 N 0.9328(3) 0.1395(2) 0.64784(19) 0.0349(7) Uani 1 1 d . . .
N2 N 0.6885(2) 0.65003(19) 0.51778(15) 0.0197(6) Uani 1 1 d . . .
N3 N 0.7277(2) 0.47563(19) 0.48470(15) 0.0192(6) Uani 1 1 d . . .
N4 N 0.7175(7) 0.1853(5) 0.1273(5) 0.0394(6) Uani 0.50 1 d PD A 2
C1 C 1.2294(3) 0.4319(2) 0.78623(17) 0.0151(6) Uani 1 1 d . . .
C2 C 1.1679(3) 0.4692(2) 0.73079(17) 0.0155(6) Uani 1 1 d . . .
H2 H 1.2049 0.4842 0.6898 0.019 Uiso 1 1 calc R . .
C3 C 1.0534(3) 0.4852(2) 0.73403(17) 0.0162(6) Uani 1 1 d . . .
C4 C 1.0003(3) 0.4634(2) 0.79474(17) 0.0158(6) Uani 1 1 d . . .
H4 H 0.9228 0.4747 0.7975 0.019 Uiso 1 1 calc R . .
C5 C 1.0575(3) 0.4256(2) 0.85127(17) 0.0151(6) Uani 1 1 d . . .
C6 C 1.1731(3) 0.4099(2) 0.84607(17) 0.0148(6) Uani 1 1 d . . .
C7 C 0.9988(3) 0.4015(2) 0.91641(18) 0.0173(6) Uani 1 1 d . . .
H7A H 0.9432 0.4409 0.9263 0.021 Uiso 1 1 calc R . .
H7B H 1.0674 0.4191 0.9675 0.021 Uiso 1 1 calc R . .
C8 C 0.9212(3) 0.2954(2) 0.89455(17) 0.0165(6) Uani 1 1 d . . .
C9 C 0.8033(3) 0.2571(2) 0.83471(18) 0.0205(7) Uani 1 1 d . . .
H9 H 0.7711 0.2981 0.8089 0.025 Uiso 1 1 calc R . .
C10 C 0.7332(3) 0.1599(2) 0.81291(19) 0.0241(7) Uani 1 1 d . . .
H10 H 0.6521 0.1353 0.7738 0.029 Uiso 1 1 calc R . .
C11 C 0.7810(3) 0.0985(2) 0.84796(19) 0.0213(7) Uani 1 1 d . . .
H11 H 0.7331 0.0318 0.8319 0.026 Uiso 1 1 calc R . .
C12 C 0.8990(3) 0.1337(2) 0.90666(17) 0.0177(6) Uani 1 1 d . . .
C13 C 0.9644(3) 0.2328(2) 0.93112(17) 0.0162(6) Uani 1 1 d . . .
C14 C 0.9579(3) 0.0653(2) 0.93897(18) 0.0188(6) Uani 1 1 d . . .
H14A H 0.8903 0.0124 0.9446 0.023 Uiso 1 1 calc R . .
H14B H 1.0185 0.1006 0.9935 0.023 Uiso 1 1 calc R . .
C15 C 1.0276(3) 0.0227(2) 0.88277(18) 0.0174(6) Uani 1 1 d . . .
C16 C 0.9656(3) -0.0677(2) 0.82523(17) 0.0171(6) Uani 1 1 d . . .
H16 H 0.8818 -0.1030 0.8234 0.020 Uiso 1 1 calc R . .
C17 C 1.0236(3) -0.1075(2) 0.77042(18) 0.0172(6) Uani 1 1 d . . .
C18 C 1.1474(3) -0.0560(2) 0.77457(18) 0.0185(6) Uani 1 1 d . . .
H18 H 1.1881 -0.0835 0.7381 0.022 Uiso 1 1 calc R . .
C19 C 1.2127(3) 0.0344(2) 0.83043(18) 0.0179(6) Uani 1 1 d . . .
C20 C 1.1510(3) 0.0734(2) 0.88416(18) 0.0180(6) Uani 1 1 d . . .
C21 C 1.3438(3) 0.0920(2) 0.8289(2) 0.0216(7) Uani 1 1 d . . .
H21A H 1.3898 0.0473 0.8115 0.026 Uiso 1 1 calc R . .
H21B H 1.3934 0.1351 0.8842 0.026 Uiso 1 1 calc R . .
C22 C 1.3319(3) 0.1522(2) 0.77066(19) 0.0200(7) Uani 1 1 d . . .
C23 C 1.2807(3) 0.1074(2) 0.6874(2) 0.0268(8) Uani 1 1 d . . .
H23 H 1.2634 0.0399 0.6663 0.032 Uiso 1 1 calc R . .
C24 C 1.2546(3) 0.1599(2) 0.6348(2) 0.0277(8) Uani 1 1 d . . .
H24 H 1.2199 0.1282 0.5781 0.033 Uiso 1 1 calc R . .
C25 C 1.2786(3) 0.2583(2) 0.66443(19) 0.0219(7) Uani 1 1 d . . .
H25 H 1.2576 0.2932 0.6281 0.026 Uiso 1 1 calc R . .
C26 C 1.3335(3) 0.3067(2) 0.74706(19) 0.0177(6) Uani 1 1 d . . .
C27 C 1.3614(3) 0.2526(2) 0.79854(18) 0.0173(6) Uani 1 1 d . . .
C28 C 1.3525(3) 0.4136(2) 0.77973(19) 0.0181(6) Uani 1 1 d . . .
H28A H 1.4155 0.4405 0.8341 0.022 Uiso 1 1 calc R . .
H28B H 1.3873 0.4477 0.7434 0.022 Uiso 1 1 calc R . .
C29 C 1.0640(3) 0.2976(2) 1.07336(17) 0.0191(6) Uani 1 1 d . . .
H29A H 1.0146 0.2404 1.0855 0.023 Uiso 1 1 calc R . .
H29B H 1.0174 0.3447 1.0767 0.023 Uiso 1 1 calc R . .
C30 C 1.1945(3) 0.3423(2) 1.13371(18) 0.0233(7) Uani 1 1 d . . .
H30A H 1.2402 0.2947 1.1287 0.028 Uiso 1 1 calc R . .
H30B H 1.1851 0.3574 1.1893 0.028 Uiso 1 1 calc R . .
C31 C 1.2737(3) 0.4336(2) 1.1220(2) 0.0270(8) Uani 1 1 d . . .
H31A H 1.2853 0.4189 1.0675 0.040 Uiso 1 1 calc R . .
H31B H 1.3569 0.4593 1.1628 0.040 Uiso 1 1 calc R . .
H31C H 1.2300 0.4817 1.1281 0.040 Uiso 1 1 calc R . .
C32 C 1.5498(3) 0.3281(2) 0.9099(2) 0.0261(7) Uani 1 1 d . . .
H32A H 1.5893 0.3683 0.8788 0.031 Uiso 1 1 calc R . .
H32B H 1.5761 0.2698 0.9021 0.031 Uiso 1 1 calc R . .
C33 C 1.5918(3) 0.3845(3) 0.9991(2) 0.0343(9) Uani 1 1 d . . .
H33A H 1.5682 0.4440 1.0053 0.041 Uiso 1 1 calc R . .
H33B H 1.6856 0.4042 1.0193 0.041 Uiso 1 1 calc R . .
C34 C 1.5336(4) 0.3281(3) 1.0508(2) 0.0423(10) Uani 1 1 d . . .
H34A H 1.4410 0.3132 1.0343 0.063 Uiso 1 1 calc R . .
H34B H 1.5683 0.3669 1.1081 0.063 Uiso 1 1 calc R . .
H34C H 1.5538 0.2680 1.0435 0.063 Uiso 1 1 calc R . .
C35 C 0.9885(3) 0.5265(2) 0.67499(17) 0.0158(6) Uani 1 1 d . . .
C36 C 0.9532(3) -0.2034(2) 0.70710(18) 0.0184(6) Uani 1 1 d . . .
C37 C 0.6695(3) 0.7344(2) 0.53372(19) 0.0234(7) Uani 1 1 d . . .
H37 H 0.7309 0.7860 0.5775 0.028 Uiso 1 1 calc R . .
C38 C 0.5649(3) 0.7532(3) 0.4904(2) 0.0282(8) Uani 1 1 d . . .
C39 C 0.4748(3) 0.6780(3) 0.4265(2) 0.0285(8) Uani 1 1 d . . .
C40 C 0.4913(3) 0.5862(3) 0.40906(19) 0.0247(7) Uani 1 1 d . . .
C41 C 0.4015(3) 0.5028(3) 0.3463(2) 0.0283(8) Uani 1 1 d . . .
H41 H 0.3269 0.5086 0.3148 0.034 Uiso 1 1 calc R . .
C42 C 0.4203(3) 0.4169(3) 0.33095(19) 0.0266(8) Uani 1 1 d . . .
H42 H 0.3580 0.3633 0.2894 0.032 Uiso 1 1 calc R . .
C43 C 0.5320(3) 0.4037(3) 0.37556(19) 0.0231(7) Uani 1 1 d . . .
C44 C 0.5544(3) 0.3140(3) 0.35791(19) 0.0252(7) Uani 1 1 d . . .
C45 C 0.6674(3) 0.3088(2) 0.40261(19) 0.0243(7) Uani 1 1 d . . .
C46 C 0.7486(3) 0.3923(2) 0.46598(18) 0.0205(7) Uani 1 1 d . . .
H46 H 0.8243 0.3881 0.4976 0.025 Uiso 1 1 calc R . .
C47 C 0.6208(3) 0.4831(2) 0.43837(18) 0.0190(7) Uani 1 1 d . . .
C48 C 0.6005(3) 0.5753(2) 0.45598(18) 0.0193(7) Uani 1 1 d . . .
C49 C 0.5558(4) 0.8528(3) 0.5143(3) 0.0394(9) Uani 1 1 d . . .
H49A H 0.5665 0.8823 0.4711 0.059 Uiso 1 1 calc R . .
H49B H 0.6226 0.8922 0.5647 0.059 Uiso 1 1 calc R . .
H49C H 0.4722 0.8489 0.5227 0.059 Uiso 1 1 calc R . .
C50 C 0.3630(4) 0.6943(3) 0.3757(3) 0.0436(10) Uani 1 1 d . . .
H50A H 0.3786 0.7002 0.3242 0.065 Uiso 1 1 calc R . .
H50B H 0.3519 0.7538 0.4051 0.065 Uiso 1 1 calc R . .
H50C H 0.2859 0.6396 0.3648 0.065 Uiso 1 1 calc R . .
C51 C 0.4546(3) 0.2278(3) 0.2928(2) 0.0359(9) Uani 1 1 d . . .
H51A H 0.4801 0.1703 0.2912 0.054 Uiso 1 1 calc R . .
H51B H 0.4465 0.2397 0.2399 0.054 Uiso 1 1 calc R . .
H51C H 0.3727 0.2175 0.3050 0.054 Uiso 1 1 calc R . .
C52 C 0.7104(3) 0.2216(3) 0.3887(2) 0.0313(8) Uani 1 1 d . . .
H52A H 0.6393 0.1652 0.3522 0.047 Uiso 1 1 calc R . .
H52B H 0.7391 0.2100 0.4408 0.047 Uiso 1 1 calc R . .
H52C H 0.7807 0.2330 0.3642 0.047 Uiso 1 1 calc R . .
C53 C 0.900(2) 0.0516(12) 0.5719(9) 0.130(2) Uani 0.50 1 d P B 2
H53A H 0.8959 -0.0064 0.5887 0.195 Uiso 0.50 1 calc PR B 2
H53B H 0.9649 0.0632 0.5435 0.195 Uiso 0.50 1 calc PR B 2
H53C H 0.8167 0.0426 0.5354 0.195 Uiso 0.50 1 calc PR B 2
C54 C 0.845(2) 0.0516(12) 0.6012(10) 0.130(2) Uani 0.50 1 d P B 1
H54A H 0.8599 0.0013 0.6249 0.195 Uiso 0.50 1 calc PR B 1
H54B H 0.8534 0.0371 0.5460 0.195 Uiso 0.50 1 calc PR B 1
H54C H 0.7591 0.0536 0.5996 0.195 Uiso 0.50 1 calc PR B 1
C55 C 0.9955(4) 0.1347(4) 0.7267(3) 0.0461(11) Uani 1 1 d . B .
H55A H 1.0402 0.2003 0.7636 0.069 Uiso 1 1 calc R . .
H55B H 1.0567 0.1004 0.7206 0.069 Uiso 1 1 calc R . .
H55C H 0.9318 0.1004 0.7490 0.069 Uiso 1 1 calc R . .
C56 C 0.9396(4) 0.2211(3) 0.6339(2) 0.0326(8) Uani 1 1 d . B .
H56 H 0.9853 0.2777 0.6783 0.039 Uiso 1 1 calc R . .
C57 C 0.7293(11) 0.1224(7) 0.0546(6) 0.0394(6) Uani 0.50 1 d PD A 2
H57A H 0.8084 0.1535 0.0435 0.059 Uiso 0.50 1 calc PR A 2
H57B H 0.6567 0.1108 0.0083 0.059 Uiso 0.50 1 calc PR A 2
H57C H 0.7307 0.0608 0.0636 0.059 Uiso 0.50 1 calc PR A 2
C58 C 0.8138(8) 0.2753(6) 0.1707(5) 0.0394(6) Uani 0.50 1 d PD A 2
H58A H 0.8803 0.2856 0.1431 0.059 Uiso 0.50 1 calc PR A 2
H58B H 0.8508 0.2751 0.2260 0.059 Uiso 0.50 1 calc PR A 2
H58C H 0.7767 0.3273 0.1731 0.059 Uiso 0.50 1 calc PR A 2
C59 C 0.6149(8) 0.1523(6) 0.1523(5) 0.0394(6) Uani 0.50 1 d PD A 2
H59 H 0.6099 0.1912 0.2014 0.047 Uiso 0.50 1 calc PR A 2
C58A C 0.7350(8) 0.2388(6) 0.1748(5) 0.0394(6) Uani 0.50 1 d PD C 1
H58D H 0.8065 0.2815 0.1637 0.059 Uiso 0.50 1 calc PR C 1
H58E H 0.7665 0.2200 0.2227 0.059 Uiso 0.50 1 calc PR C 1
H58F H 0.6745 0.2727 0.1849 0.059 Uiso 0.50 1 calc PR C 1
N4A N 0.6735(7) 0.1554(5) 0.1072(4) 0.0394(6) Uani 0.50 1 d PD C 1
C59A C 0.5628(9) 0.0842(7) 0.0994(6) 0.0394(6) Uani 0.50 1 d PD C 1
H59A H 0.5237 0.0333 0.0498 0.047 Uiso 0.50 1 calc PR C 1
O13A O 0.5143(6) 0.0850(4) 0.1543(4) 0.0394(6) Uani 0.50 1 d PD C 1
C57A C 0.7291(10) 0.1417(7) 0.0399(6) 0.0394(6) Uani 0.50 1 d PD C 1
H57D H 0.8027 0.1988 0.0496 0.059 Uiso 0.50 1 calc PR C 1
H57E H 0.6657 0.1324 -0.0107 0.059 Uiso 0.50 1 calc PR C 1
H57F H 0.7565 0.0847 0.0356 0.059 Uiso 0.50 1 calc PR C 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O8 Cd1 O6 96.18(8) 1_565 .
O8 Cd1 N2 104.76(9) 1_565 .
O6 Cd1 N2 130.39(8) . .
O8 Cd1 O9 89.91(8) 1_565 .
O6 Cd1 O9 139.24(8) . .
N2 Cd1 O9 85.92(8) . .
O8 Cd1 N3 167.00(8) 1_565 .
O6 Cd1 N3 95.79(8) . .
N2 Cd1 N3 70.84(9) . .
O9 Cd1 N3 77.68(8) . .
O8 Cd1 O5 93.68(8) 1_565 .
O6 Cd1 O5 54.33(7) . .
N2 Cd1 O5 159.46(8) . .
O9 Cd1 O5 85.13(7) . .
N3 Cd1 O5 89.18(8) . .
O8 Cd1 C35 94.10(8) 1_565 .
O6 Cd1 C35 27.14(8) . .
N2 Cd1 C35 153.90(9) . .
O9 Cd1 C35 112.39(9) . .
N3 Cd1 C35 94.23(9) . .
O5 Cd1 C35 27.26(8) . .
C6 O1 H1 109.5 . .
C13 O2 C29 113.1(2) . .
C20 O3 H3 109.5 . .
C27 O4 C32 113.7(2) . .
C35 O5 Cd1 86.37(17) . .
C35 O6 Cd1 96.81(18) . .
C36 O8 Cd1 100.91(19) . 1_545
C56 N1 C54 125.5(8) . .
C56 N1 C55 121.7(3) . .
C54 N1 C55 110.9(8) . .
C56 N1 C53 115.7(7) . .
C54 N1 C53 34.6(11) . .
C55 N1 C53 119.0(8) . .
C37 N2 C48 118.2(3) . .
C37 N2 Cd1 124.9(2) . .
C48 N2 Cd1 116.8(2) . .
C46 N3 C47 117.8(3) . .
C46 N3 Cd1 126.2(2) . .
C47 N3 Cd1 115.7(2) . .
C59 N4 C58 122.1(7) . .
C59 N4 C57 117.2(7) . .
C58 N4 C57 120.7(8) . .
C2 C1 C6 118.3(3) . .
C2 C1 C28 120.1(3) . .
C6 C1 C28 121.6(3) . .
C1 C2 C3 121.6(3) . .
C1 C2 H2 119.2 . .
C3 C2 H2 119.2 . .
C4 C3 C2 118.7(3) . .
C4 C3 C35 119.9(3) . .
C2 C3 C35 121.4(3) . .
C5 C4 C3 121.9(3) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C4 C5 C6 117.9(3) . .
C4 C5 C7 121.6(3) . .
C6 C5 C7 120.5(3) . .
O1 C6 C1 123.4(3) . .
O1 C6 C5 115.1(3) . .
C1 C6 C5 121.5(3) . .
C5 C7 C8 113.2(2) . .
C5 C7 H7A 108.9 . .
C8 C7 H7A 108.9 . .
C5 C7 H7B 108.9 . .
C8 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
C13 C8 C9 117.8(3) . .
C13 C8 C7 122.0(3) . .
C9 C8 C7 120.2(3) . .
C10 C9 C8 120.6(3) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C11 120.3(3) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C10 C11 C12 120.7(3) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C11 C12 C13 118.0(3) . .
C11 C12 C14 120.8(3) . .
C13 C12 C14 121.1(3) . .
C8 C13 O2 119.2(3) . .
C8 C13 C12 122.5(3) . .
O2 C13 C12 118.3(3) . .
C12 C14 C15 111.5(2) . .
C12 C14 H14A 109.3 . .
C15 C14 H14A 109.3 . .
C12 C14 H14B 109.3 . .
C15 C14 H14B 109.3 . .
H14A C14 H14B 108.0 . .
C16 C15 C20 118.2(3) . .
C16 C15 C14 119.7(3) . .
C20 C15 C14 122.1(3) . .
C17 C16 C15 121.6(3) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C16 C17 C18 118.8(3) . .
C16 C17 C36 120.6(3) . .
C18 C17 C36 120.7(3) . .
C19 C18 C17 121.8(3) . .
C19 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
C18 C19 C20 118.2(3) . .
C18 C19 C21 120.4(3) . .
C20 C19 C21 121.3(3) . .
O3 C20 C15 122.7(3) . .
O3 C20 C19 115.8(3) . .
C15 C20 C19 121.5(3) . .
C19 C21 C22 110.5(3) . .
C19 C21 H21A 109.5 . .
C22 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 108.1 . .
C23 C22 C27 117.5(3) . .
C23 C22 C21 120.3(3) . .
C27 C22 C21 122.0(3) . .
C24 C23 C22 120.9(3) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C25 C24 C23 120.4(3) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C24 C25 C26 120.6(3) . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C25 C26 C27 117.9(3) . .
C25 C26 C28 120.2(3) . .
C27 C26 C28 121.7(3) . .
C26 C27 O4 117.8(3) . .
C26 C27 C22 122.5(3) . .
O4 C27 C22 119.5(3) . .
C1 C28 C26 112.1(2) . .
C1 C28 H28A 109.2 . .
C26 C28 H28A 109.2 . .
C1 C28 H28B 109.2 . .
C26 C28 H28B 109.2 . .
H28A C28 H28B 107.9 . .
O2 C29 C30 108.2(3) . .
O2 C29 H29A 110.1 . .
C30 C29 H29A 110.1 . .
O2 C29 H29B 110.1 . .
C30 C29 H29B 110.1 . .
H29A C29 H29B 108.4 . .
C29 C30 C31 113.3(3) . .
C29 C30 H30A 108.9 . .
C31 C30 H30A 108.9 . .
C29 C30 H30B 108.9 . .
C31 C30 H30B 108.9 . .
H30A C30 H30B 107.7 . .
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 . .
O4 C32 C33 107.9(3) . .
O4 C32 H32A 110.1 . .
C33 C32 H32A 110.1 . .
O4 C32 H32B 110.1 . .
C33 C32 H32B 110.1 . .
H32A C32 H32B 108.4 . .
C32 C33 C34 113.4(3) . .
C32 C33 H33A 108.9 . .
C34 C33 H33A 108.9 . .
C32 C33 H33B 108.9 . .
C34 C33 H33B 108.9 . .
H33A C33 H33B 107.7 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O5 C35 O6 122.2(3) . .
O5 C35 C3 119.8(3) . .
O6 C35 C3 118.0(3) . .
O5 C35 Cd1 66.37(15) . .
O6 C35 Cd1 56.05(14) . .
C3 C35 Cd1 172.2(2) . .
O7 C36 O8 123.1(3) . .
O7 C36 C17 119.8(3) . .
O8 C36 C17 117.1(3) . .
N2 C37 C38 124.6(3) . .
N2 C37 H37 117.7 . .
C38 C37 H37 117.7 . .
C39 C38 C37 117.9(3) . .
C39 C38 C49 122.8(3) . .
C37 C38 C49 119.2(3) . .
C38 C39 C40 118.7(3) . .
C38 C39 C50 120.6(3) . .
C40 C39 C50 120.7(3) . .
C48 C40 C39 118.8(3) . .
C48 C40 C41 118.0(3) . .
C39 C40 C41 123.2(3) . .
C42 C41 C40 121.7(3) . .
C42 C41 H41 119.1 . .
C40 C41 H41 119.1 . .
C41 C42 C43 121.9(3) . .
C41 C42 H42 119.1 . .
C43 C42 H42 119.1 . .
C47 C43 C44 119.8(3) . .
C47 C43 C42 118.1(3) . .
C44 C43 C42 122.1(3) . .
C45 C44 C43 118.2(3) . .
C45 C44 C51 122.7(3) . .
C43 C44 C51 119.1(3) . .
C44 C45 C46 117.3(3) . .
C44 C45 C52 125.3(3) . .
C46 C45 C52 117.3(3) . .
N3 C46 C45 125.3(3) . .
N3 C46 H46 117.4 . .
C45 C46 H46 117.4 . .
N3 C47 C43 121.5(3) . .
N3 C47 C48 118.1(3) . .
C43 C47 C48 120.4(3) . .
N2 C48 C40 121.7(3) . .
N2 C48 C47 118.4(3) . .
C40 C48 C47 119.9(3) . .
C38 C49 H49A 109.5 . .
C38 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C38 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C39 C50 H50A 109.5 . .
C39 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C39 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C44 C51 H51A 109.5 . .
C44 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C44 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C45 C52 H52A 109.5 . .
C45 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C45 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N1 C53 H53A 109.5 . .
N1 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N1 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
N1 C54 H54A 109.5 . .
N1 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N1 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N1 C55 H55A 109.5 . .
N1 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
N1 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O10 C56 N1 126.8(4) . .
O10 C56 H56 116.6 . .
N1 C56 H56 116.6 . .
N4 C57 H57A 109.5 . .
N4 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
N4 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N4 C58 H58A 109.5 . .
N4 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
N4 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O13 C59 N4 125.4(8) . .
O13 C59 H59 117.3 . .
N4 C59 H59 117.3 . .
N4A C58A H58D 109.5 . .
N4A C58A H58E 109.5 . .
H58D C58A H58E 109.5 . .
N4A C58A H58F 109.5 . .
H58D C58A H58F 109.5 . .
H58E C58A H58F 109.5 . .
C59A N4A C58A 124.8(7) . .
C59A N4A C57A 116.4(7) . .
C58A N4A C57A 118.9(8) . .
O13A C59A N4A 121.5(8) . .
O13A C59A H59A 119.2 . .
N4A C59A H59A 119.2 . .
N4A C57A H57D 109.5 . .
N4A C57A H57E 109.5 . .
H57D C57A H57E 109.5 . .
N4A C57A H57F 109.5 . .
H57D C57A H57F 109.5 . .
H57E C57A H57F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.255(2) 1_565
Cd1 O6 2.297(2) .
Cd1 N2 2.341(3) .
Cd1 O9 2.342(2) .
Cd1 N3 2.373(3) .
Cd1 O5 2.524(2) .
Cd1 C35 2.749(3) .
O1 C6 1.361(3) .
O1 H1 0.8400 .
O2 C13 1.396(3) .
O2 C29 1.453(4) .
O3 C20 1.372(3) .
O3 H3 0.8400 .
O4 C27 1.395(4) .
O4 C32 1.452(4) .
O5 C35 1.262(4) .
O6 C35 1.263(4) .
O7 C36 1.246(4) .
O8 C36 1.275(4) .
O8 Cd1 2.255(2) 1_545
O10 C56 1.232(4) .
O13 C59 1.248(9) .
N1 C56 1.294(5) .
N1 C54 1.374(17) .
N1 C55 1.452(5) .
N1 C53 1.550(15) .
N2 C37 1.322(4) .
N2 C48 1.359(4) .
N3 C46 1.320(4) .
N3 C47 1.364(4) .
N4 C59 1.345(10) .
N4 C58 1.418(10) .
N4 C57 1.464(11) .
C1 C2 1.393(4) .
C1 C6 1.401(4) .
C1 C28 1.518(4) .
C2 C3 1.396(4) .
C2 H2 0.9500 .
C3 C4 1.394(4) .
C3 C35 1.497(4) .
C4 C5 1.389(4) .
C4 H4 0.9500 .
C5 C6 1.412(4) .
C5 C7 1.510(4) .
C7 C8 1.520(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C13 1.393(4) .
C8 C9 1.404(4) .
C9 C10 1.387(5) .
C9 H9 0.9500 .
C10 C11 1.387(5) .
C10 H10 0.9500 .
C11 C12 1.396(4) .
C11 H11 0.9500 .
C12 C13 1.398(4) .
C12 C14 1.520(4) .
C14 C15 1.525(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.394(4) .
C15 C20 1.402(4) .
C16 C17 1.392(4) .
C16 H16 0.9500 .
C17 C18 1.394(4) .
C17 C36 1.501(4) .
C18 C19 1.386(4) .
C18 H18 0.9500 .
C19 C20 1.406(4) .
C19 C21 1.522(4) .
C21 C22 1.528(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.391(5) .
C22 C27 1.401(4) .
C23 C24 1.387(5) .
C23 H23 0.9500 .
C24 C25 1.384(5) .
C24 H24 0.9500 .
C25 C26 1.393(4) .
C25 H25 0.9500 .
C26 C27 1.395(4) .
C26 C28 1.521(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.509(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.516(5) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.514(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.517(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C37 C38 1.406(5) .
C37 H37 0.9500 .
C38 C39 1.388(5) .
C38 C49 1.500(5) .
C39 C40 1.417(5) .
C39 C50 1.508(5) .
C40 C48 1.414(4) .
C40 C41 1.436(5) .
C41 C42 1.344(5) .
C41 H41 0.9500 .
C42 C43 1.436(5) .
C42 H42 0.9500 .
C43 C47 1.402(4) .
C43 C44 1.418(5) .
C44 C45 1.394(5) .
C44 C51 1.513(4) .
C45 C46 1.414(4) .
C45 C52 1.504(5) .
C46 H46 0.9500 .
C47 C48 1.443(5) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59 0.9500 .
C58A N4A 1.411(9) .
C58A H58D 0.9800 .
C58A H58E 0.9800 .
C58A H58F 0.9800 .
N4A C59A 1.379(10) .
N4A C57A 1.456(11) .
C59A O13A 1.210(9) .
C59A H59A 0.9500 .
C57A H57D 0.9800 .
C57A H57E 0.9800 .
C57A H57F 0.9800 .
