#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:15:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179621 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/85/4508559.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_4508559
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            'C57 H65 Cd N5 O12'
_chemical_formula_weight         1124.54
_chemical_name_common            PCH469
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.8642(4)
_cell_length_b                   15.8642(4)
_cell_length_c                   42.9758(15)
_cell_measurement_reflns_used    9141
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.51
_cell_volume                     10815.8(5)
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXT (beta verion)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex II CCD Diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            76809
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.9544
_exptl_absorpt_correction_T_min  0.9544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004 Bruker AXS, Manison, WI'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Square base pyramid'
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         10325
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0643
_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)+(0.1246P)²+4.4464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                9279
_reflns_number_total             10325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4013685_si_006.cif
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      P43212
_cod_database_code               4508559
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.08234(2) 0.78153(2) 0.781379(9) 0.05723(13) Uani 1 1 d . . .
O1 O 0.2317(3) 0.3921(3) 0.69186(14) 0.0879(14) Uani 1 1 d . . .
O2 O 0.2289(3) 0.3720(3) 0.62515(10) 0.0798(12) Uani 1 1 d . . .
H2 H 0.2577 0.3755 0.6415 0.096 Uiso 1 1 calc R . .
O3 O 0.0684(4) 0.2829(3) 0.62139(13) 0.114(2) Uani 1 1 d . . .
O4 O 0.0693(3) 0.3314(2) 0.68311(10) 0.0669(10) Uani 1 1 d . . .
H4 H 0.0534 0.3020 0.6680 0.080 Uiso 1 1 calc R . .
O5 O 0.1183(3) 0.7585(3) 0.73113(11) 0.0755(11) Uani 1 1 d . B .
O6 O 0.2291(3) 0.7868(3) 0.70201(11) 0.0798(12) Uani 1 1 d . B .
O7 O -0.2311(2) 0.5209(2) 0.57791(9) 0.0616(9) Uani 1 1 d . . .
O8 O -0.1426(2) 0.5321(3) 0.53840(9) 0.0657(10) Uani 1 1 d . . .
O9 O -0.0330(9) 0.7712(8) 0.6429(3) 0.1169(14) Uani 0.50 1 d PD A 1
N1 N -0.0527(8) 0.8246(7) 0.7612(3) 0.0645(9) Uani 0.50 1 d P B 2
N2 N 0.0586(7) 0.9215(10) 0.7929(3) 0.0558(8) Uani 0.50 1 d P B 1
N15 N -0.0479(8) 0.8006(5) 0.7614(3) 0.0558(8) Uani 0.50 1 d P B 1
N19 N 0.0421(7) 0.9223(12) 0.7908(4) 0.0645(9) Uani 0.50 1 d P B 2
N3 N -0.0148(5) 0.6359(5) 0.6456(2) 0.1169(14) Uani 1 1 d D . .
C1 C 0.2718(5) 0.5160(5) 0.62355(19) 0.086(2) Uani 1 1 d . . .
C2 C 0.3182(5) 0.5103(6) 0.6526(2) 0.096(2) Uani 1 1 d . . .
H2A H 0.3681 0.5477 0.6519 0.115 Uiso 1 1 calc R . .
H2B H 0.3379 0.4518 0.6559 0.115 Uiso 1 1 calc R . .
C3 C 0.2602(4) 0.5369(4) 0.67933(17) 0.0732(15) Uani 1 1 d . . .
C4 C 0.2492(4) 0.6199(4) 0.68559(16) 0.0694(14) Uani 1 1 d . . .
H4A H 0.2822 0.6607 0.6749 0.083 Uiso 1 1 calc R . .
C5 C 0.1901(4) 0.6460(4) 0.70748(14) 0.0656(13) Uani 1 1 d . B .
C6 C 0.1420(4) 0.5857(4) 0.72279(13) 0.0668(13) Uani 1 1 d . . .
H6 H 0.0993 0.6030 0.7369 0.080 Uiso 1 1 calc R . .
C7 C 0.1554(4) 0.5020(4) 0.71772(14) 0.0670(13) Uani 1 1 d . . .
C8 C 0.0995(5) 0.4375(4) 0.73458(15) 0.0783(18) Uani 1 1 d . . .
H8A H 0.1282 0.3821 0.7346 0.094 Uiso 1 1 calc R . .
H8B H 0.0922 0.4553 0.7565 0.094 Uiso 1 1 calc R . .
C9 C 0.0125(4) 0.4276(4) 0.71960(13) 0.0648(13) Uani 1 1 d . . .
C10 C -0.0556(6) 0.4733(5) 0.73062(15) 0.091(2) Uani 1 1 d . . .
H10 H -0.0488 0.5108 0.7477 0.109 Uiso 1 1 calc R . .
C11 C -0.1333(6) 0.4639(8) 0.7167(2) 0.126(4) Uani 1 1 d . . .
H11 H -0.1801 0.4951 0.7243 0.151 Uiso 1 1 calc R . .
C12 C -0.1438(5) 0.4112(7) 0.69245(18) 0.106(3) Uani 1 1 d . . .
H12 H -0.1984 0.4040 0.6837 0.127 Uiso 1 1 calc R . .
C13 C -0.0761(4) 0.3670(4) 0.67992(14) 0.0683(14) Uani 1 1 d . . .
C14 C -0.0895(6) 0.3094(4) 0.65299(17) 0.089(2) Uani 1 1 d . . .
H14A H -0.1495 0.2926 0.6519 0.106 Uiso 1 1 calc R . .
H14B H -0.0551 0.2579 0.6556 0.106 Uiso 1 1 calc R . .
C15 C -0.0640(5) 0.3549(4) 0.62252(15) 0.0798(19) Uani 1 1 d . . .
C16 C -0.1182(4) 0.4096(3) 0.60862(13) 0.0637(13) Uani 1 1 d . . .
H16 H -0.1723 0.4181 0.6175 0.076 Uiso 1 1 calc R . .
C17 C -0.0969(4) 0.4537(3) 0.58166(12) 0.0572(12) Uani 1 1 d . . .
C18 C -0.0170(4) 0.4448(4) 0.57034(14) 0.0719(16) Uani 1 1 d . . .
H18 H 0.0009 0.4784 0.5533 0.086 Uiso 1 1 calc R . .
C19 C 0.0392(5) 0.3866(5) 0.58356(15) 0.086(2) Uani 1 1 d . . .
C20 C 0.1308(6) 0.3866(8) 0.57113(18) 0.120(4) Uani 1 1 d . . .
H20A H 0.1581 0.3326 0.5768 0.144 Uiso 1 1 calc R . .
H20B H 0.1295 0.3902 0.5481 0.144 Uiso 1 1 calc R . .
C21 C 0.1809(6) 0.4553(7) 0.58314(18) 0.102(3) Uani 1 1 d . . .
C22 C 0.1815(6) 0.5360(9) 0.5691(2) 0.118(4) Uani 1 1 d . . .
H22 H 0.1529 0.5429 0.5499 0.142 Uiso 1 1 calc R . .
C23 C 0.2214(9) 0.6052(8) 0.5818(3) 0.129(5) Uani 1 1 d . . .
H23 H 0.2169 0.6591 0.5723 0.155 Uiso 1 1 calc R . .
C24 C 0.2676(7) 0.5941(5) 0.6085(3) 0.121(4) Uani 1 1 d . . .
H24 H 0.2976 0.6406 0.6170 0.146 Uiso 1 1 calc R . .
C25 C 0.2264(4) 0.4484(4) 0.61096(14) 0.0732(16) Uani 1 1 d . . .
C26 C 0.0154(5) 0.3437(4) 0.60845(15) 0.0787(19) Uani 1 1 d . . .
C27 C 0.0029(4) 0.3759(3) 0.69441(13) 0.0592(12) Uani 1 1 d . . .
C28 C 0.2163(4) 0.4782(4) 0.69679(15) 0.0710(14) Uani 1 1 d . . .
C29 C 0.1767(4) 0.7371(3) 0.71425(14) 0.0649(13) Uani 1 1 d . . .
C30 C -0.1598(3) 0.5067(3) 0.56547(12) 0.0575(11) Uani 1 1 d . . .
C31 C 0.0657(11) 0.2037(6) 0.6054(3) 0.189(8) Uani 1 1 d D . .
H31A H 0.0693 0.2117 0.5826 0.227 Uiso 1 1 calc R . .
H31B H 0.0132 0.1727 0.6104 0.227 Uiso 1 1 calc R . .
C32 C 0.1478(6) 0.1539(7) 0.6185(3) 0.127(4) Uani 1 1 d D . .
H32A H 0.1619 0.1041 0.6056 0.153 Uiso 1 1 calc R . .
H32B H 0.1976 0.1912 0.6202 0.153 Uiso 1 1 calc R . .
C33 C 0.1155(11) 0.1304(7) 0.6485(3) 0.153(5) Uani 1 1 d D . .
H33A H 0.1491 0.1574 0.6648 0.229 Uiso 1 1 calc R . .
H33B H 0.1186 0.0690 0.6509 0.229 Uiso 1 1 calc R . .
H33C H 0.0567 0.1487 0.6503 0.229 Uiso 1 1 calc R . .
C34 C 0.3014(4) 0.3622(4) 0.71002(17) 0.0779(17) Uani 1 1 d D . .
H34A H 0.2860 0.3609 0.7323 0.094 Uiso 1 1 calc R . .
H34B H 0.3504 0.4002 0.7075 0.094 Uiso 1 1 calc R . .
C35 C 0.3233(5) 0.2758(5) 0.69913(19) 0.087(2) Uani 1 1 d D . .
H35A H 0.3385 0.2774 0.6768 0.105 Uiso 1 1 calc R . .
H35B H 0.2740 0.2381 0.7016 0.105 Uiso 1 1 calc R . .
C36 C 0.3970(5) 0.2422(6) 0.7180(3) 0.125(4) Uani 1 1 d D . .
H36A H 0.4489 0.2709 0.7116 0.188 Uiso 1 1 calc R . .
H36B H 0.4029 0.1815 0.7144 0.188 Uiso 1 1 calc R . .
H36C H 0.3869 0.2525 0.7402 0.188 Uiso 1 1 calc R . .
C37 C 0.0886(7) 0.9771(8) 0.8065(3) 0.0558(8) Uani 0.50 1 d P B 1
H37 H 0.1433 0.9648 0.8142 0.067 Uiso 0.50 1 calc PR B 1
C38 C 0.0608(9) 1.0602(7) 0.8140(3) 0.0558(8) Uani 0.50 1 d P B 1
H38 H 0.0946 1.1001 0.8247 0.067 Uiso 0.50 1 calc PR B 1
C39 C -0.0219(8) 1.0770(8) 0.8038(3) 0.0558(8) Uani 0.50 1 d P B 1
H39 H -0.0457 1.1308 0.8079 0.067 Uiso 0.50 1 calc PR B 1
C40 C -0.0667(8) 1.0211(7) 0.7889(3) 0.0558(8) Uani 0.50 1 d P B 1
C41 C -0.0365(8) 0.9393(7) 0.7828(3) 0.0558(8) Uani 0.50 1 d P B 1
C42 C -0.0845(8) 0.8789(7) 0.7658(3) 0.0558(8) Uani 0.50 1 d P B 1
C43 C -0.0948(7) 0.7413(7) 0.7457(3) 0.0558(8) Uani 0.50 1 d P B 1
H43 H -0.0723 0.6863 0.7431 0.067 Uiso 0.50 1 calc PR B 1
C44 C -0.1721(7) 0.7587(8) 0.7338(3) 0.0558(8) Uani 0.50 1 d P B 1
H44 H -0.2008 0.7189 0.7212 0.067 Uiso 0.50 1 calc PR B 1
C45 C -0.2086(8) 0.8373(9) 0.7407(3) 0.0558(8) Uani 0.50 1 d P B 1
H45 H -0.2654 0.8476 0.7347 0.067 Uiso 0.50 1 calc PR B 1
C46 C -0.1656(9) 0.8984(7) 0.7556(3) 0.0558(8) Uani 0.50 1 d P B 1
C47 C -0.1988(7) 0.9803(7) 0.7625(3) 0.0558(8) Uani 0.50 1 d P B 1
H47 H -0.2545 0.9936 0.7560 0.067 Uiso 0.50 1 calc PR B 1
C48 C -0.1524(9) 1.0406(8) 0.7782(3) 0.0558(8) Uani 0.50 1 d P B 1
H48 H -0.1760 1.0946 0.7821 0.067 Uiso 0.50 1 calc PR B 1
C102 C 0.0170(10) 0.7128(9) 0.6408(5) 0.1169(14) Uani 0.50 1 d PD A 1
C80 C 0.1127(8) 0.9710(10) 0.8084(4) 0.0645(9) Uani 0.50 1 d P B 2
H80 H 0.1656 0.9455 0.8127 0.077 Uiso 0.50 1 calc PR B 2
C81 C 0.0962(9) 1.0494(8) 0.8171(3) 0.0645(9) Uani 0.50 1 d P B 2
H81 H 0.1379 1.0825 0.8272 0.077 Uiso 0.50 1 calc PR B 2
C82 C 0.0144(10) 1.0831(9) 0.8110(3) 0.0645(9) Uani 0.50 1 d P B 2
H82 H 0.0004 1.1374 0.8188 0.077 Uiso 0.50 1 calc PR B 2
C83 C -0.0432(9) 1.0401(10) 0.7946(3) 0.0645(9) Uani 0.50 1 d P B 2
C84 C -0.1257(8) 1.0658(9) 0.7870(3) 0.0645(9) Uani 0.50 1 d P B 2
H84 H -0.1438 1.1207 0.7929 0.077 Uiso 0.50 1 calc PR B 2
C85 C -0.1804(9) 1.0146(10) 0.7715(3) 0.0645(9) Uani 0.50 1 d P B 2
H85 H -0.2354 1.0348 0.7669 0.077 Uiso 0.50 1 calc PR B 2
C86 C -0.1577(8) 0.9318(10) 0.7622(3) 0.0645(9) Uani 0.50 1 d P B 2
C87 C -0.2061(9) 0.8778(10) 0.7463(3) 0.0645(9) Uani 0.50 1 d P B 2
H87 H -0.2611 0.8964 0.7408 0.077 Uiso 0.50 1 calc PR B 2
C88 C -0.1834(8) 0.7971(12) 0.7371(3) 0.0645(9) Uani 0.50 1 d P B 2
H88 H -0.2212 0.7603 0.7266 0.077 Uiso 0.50 1 calc PR B 2
C89 C -0.0999(8) 0.7739(8) 0.7446(3) 0.0645(9) Uani 0.50 1 d P B 2
H89 H -0.0778 0.7216 0.7376 0.077 Uiso 0.50 1 calc PR B 2
C90 C -0.0731(9) 0.9042(9) 0.7710(3) 0.0645(9) Uani 0.50 1 d P B 2
C92 C -0.0188(8) 0.9553(9) 0.7859(4) 0.0645(9) Uani 0.50 1 d P B 2
C100 C -0.1032(9) 0.6258(13) 0.6475(5) 0.1169(14) Uani 0.50 1 d PD A 1
C101 C 0.0405(7) 0.5655(6) 0.6428(3) 0.1169(14) Uani 1 1 d D A .
C103 C -0.0416(14) 0.6712(13) 0.6746(3) 0.1169(14) Uani 0.50 1 d PD A 2
O10 O -0.0819(9) 0.7422(8) 0.6242(3) 0.1169(14) Uani 0.50 1 d PD A 2
C104 C -0.0398(13) 0.6766(11) 0.6197(4) 0.1169(14) Uani 0.50 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O6 Cd01 N15 175.1(3) 8_666 .
O6 Cd01 O5 93.42(18) 8_666 .
N15 Cd01 O5 83.6(3) . .
O6 Cd01 N2 99.1(3) 8_666 .
N15 Cd01 N2 78.7(4) . .
O5 Cd01 N2 113.7(4) . .
O6 Cd01 N19 105.8(3) 8_666 .
N15 Cd01 N19 72.0(4) . .
O5 Cd01 N19 112.7(4) . .
N2 Cd01 N19 6.7(5) . .
O6 Cd01 O8 101.83(16) 8_666 4_455
N15 Cd01 O8 82.2(3) . 4_455
O5 Cd01 O8 93.24(14) . 4_455
N2 Cd01 O8 144.6(3) . 4_455
N19 Cd01 O8 140.4(3) . 4_455
O6 Cd01 O7 95.08(14) 8_666 4_455
N15 Cd01 O7 89.4(3) . 4_455
O5 Cd01 O7 148.93(14) . 4_455
N2 Cd01 O7 94.4(4) . 4_455
N19 Cd01 O7 93.6(4) . 4_455
O8 Cd01 O7 55.76(13) 4_455 4_455
O6 Cd01 N1 167.6(3) 8_666 .
N15 Cd01 N1 8.8(4) . .
O5 Cd01 N1 85.8(3) . .
N2 Cd01 N1 70.1(4) . .
N19 Cd01 N1 63.4(4) . .
O8 Cd01 N1 90.6(3) 4_455 .
O7 Cd01 N1 91.9(3) 4_455 .
O6 Cd01 C30 100.82(16) 8_666 4_455
N15 Cd01 C30 84.0(3) . 4_455
O5 Cd01 C30 120.91(16) . 4_455
N2 Cd01 C30 119.9(4) . 4_455
N19 Cd01 C30 117.6(4) . 4_455
O8 Cd01 C30 27.79(15) 4_455 4_455
O7 Cd01 C30 28.02(14) 4_455 4_455
N1 Cd01 C30 90.2(3) . 4_455
C28 O1 C34 112.0(5) . .
C25 O2 H2 109.5 . .
C26 O3 C31 113.5(6) . .
C27 O4 H4 109.5 . .
C29 O5 Cd01 143.1(5) . .
C29 O6 Cd01 113.8(4) . 8_666
C30 O7 Cd01 91.0(3) . 2_554
C30 O8 Cd01 91.3(3) . 2_554
C89 N1 C90 126.8(13) . .
C89 N1 Cd01 122.0(9) . .
C90 N1 Cd01 111.2(10) . .
C37 N2 C41 113.0(13) . .
C37 N2 Cd01 140.7(11) . .
C41 N2 Cd01 105.5(8) . .
C43 N15 C42 117.1(11) . .
C43 N15 Cd01 126.1(7) . .
C42 N15 Cd01 116.8(8) . .
C92 N19 C80 118.8(18) . .
C92 N19 Cd01 130.1(14) . .
C80 N19 Cd01 111.0(9) . .
C102 N3 C104 63.0(13) . .
C102 N3 C100 119.1(10) . .
C104 N3 C100 79.1(13) . .
C102 N3 C101 118.1(9) . .
C104 N3 C101 119.3(9) . .
C100 N3 C101 121.8(12) . .
C102 N3 C103 83.6(13) . .
C104 N3 C103 116.4(10) . .
C100 N3 C103 72.5(13) . .
C101 N3 C103 124.1(11) . .
C24 C1 C25 118.4(9) . .
C24 C1 C2 118.4(10) . .
C25 C1 C2 123.1(7) . .
C1 C2 C3 108.8(5) . .
C1 C2 H2A 109.9 . .
C3 C2 H2A 109.9 . .
C1 C2 H2B 109.9 . .
C3 C2 H2B 109.9 . .
H2A C2 H2B 108.3 . .
C4 C3 C28 118.8(6) . .
C4 C3 C2 119.6(6) . .
C28 C3 C2 121.6(6) . .
C3 C4 C5 120.6(6) . .
C3 C4 H4A 119.7 . .
C5 C4 H4A 119.7 . .
C6 C5 C4 119.0(6) . .
C6 C5 C29 119.8(5) . .
C4 C5 C29 121.1(5) . .
C7 C6 C5 120.6(6) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C6 C7 C28 118.9(5) . .
C6 C7 C8 118.9(6) . .
C28 C7 C8 122.2(6) . .
C9 C8 C7 113.0(5) . .
C9 C8 H8A 109.0 . .
C7 C8 H8A 109.0 . .
C9 C8 H8B 109.0 . .
C7 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C27 C9 C10 119.9(6) . .
C27 C9 C8 119.7(6) . .
C10 C9 C8 120.4(7) . .
C11 C10 C9 119.5(8) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C12 C11 C10 120.9(7) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C13 121.2(8) . .
C11 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
C12 C13 C27 117.8(7) . .
C12 C13 C14 120.0(7) . .
C27 C13 C14 122.2(6) . .
C13 C14 C15 109.6(5) . .
C13 C14 H14A 109.8 . .
C15 C14 H14A 109.8 . .
C13 C14 H14B 109.8 . .
C15 C14 H14B 109.8 . .
H14A C14 H14B 108.2 . .
C16 C15 C26 117.2(6) . .
C16 C15 C14 120.2(7) . .
C26 C15 C14 122.6(6) . .
C15 C16 C17 122.1(6) . .
C15 C16 H16 119.0 . .
C17 C16 H16 119.0 . .
C18 C17 C16 118.0(5) . .
C18 C17 C30 121.2(5) . .
C16 C17 C30 120.8(5) . .
C17 C18 C19 120.9(6) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C26 C19 C18 119.0(7) . .
C26 C19 C20 123.2(6) . .
C18 C19 C20 117.1(8) . .
C21 C20 C19 113.2(7) . .
C21 C20 H20A 108.9 . .
C19 C20 H20A 108.9 . .
C21 C20 H20B 108.9 . .
C19 C20 H20B 108.9 . .
H20A C20 H20B 107.8 . .
C25 C21 C22 115.5(11) . .
C25 C21 C20 122.0(8) . .
C22 C21 C20 122.3(9) . .
C23 C22 C21 123.7(10) . .
C23 C22 H22 118.2 . .
C21 C22 H22 118.2 . .
C24 C23 C22 118.3(8) . .
C24 C23 H23 120.9 . .
C22 C23 H23 120.9 . .
C23 C24 C1 121.6(11) . .
C23 C24 H24 119.2 . .
C1 C24 H24 119.2 . .
O2 C25 C1 119.7(6) . .
O2 C25 C21 118.0(8) . .
C1 C25 C21 122.3(8) . .
C19 C26 O3 120.4(7) . .
C19 C26 C15 122.5(6) . .
O3 C26 C15 117.0(7) . .
O4 C27 C9 120.6(5) . .
O4 C27 C13 118.7(5) . .
C9 C27 C13 120.7(5) . .
C7 C28 C3 121.7(5) . .
C7 C28 O1 119.3(6) . .
C3 C28 O1 119.0(6) . .
O5 C29 O6 124.9(5) . .
O5 C29 C5 119.5(5) . .
O6 C29 C5 115.6(5) . .
O8 C30 O7 121.6(5) . .
O8 C30 C17 118.0(5) . .
O7 C30 C17 120.2(5) . .
O8 C30 Cd01 60.9(3) . 2_554
O7 C30 Cd01 60.9(3) . 2_554
C17 C30 Cd01 171.4(4) . 2_554
O3 C31 C32 103.7(8) . .
O3 C31 H31A 111.0 . .
C32 C31 H31A 111.0 . .
O3 C31 H31B 111.0 . .
C32 C31 H31B 111.0 . .
H31A C31 H31B 109.0 . .
C33 C32 C31 98.7(10) . .
C33 C32 H32A 112.0 . .
C31 C32 H32A 112.0 . .
C33 C32 H32B 112.0 . .
C31 C32 H32B 112.0 . .
H32A C32 H32B 109.7 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O1 C34 C35 108.2(5) . .
O1 C34 H34A 110.1 . .
C35 C34 H34A 110.1 . .
O1 C34 H34B 110.1 . .
C35 C34 H34B 110.1 . .
H34A C34 H34B 108.4 . .
C34 C35 C36 109.6(6) . .
C34 C35 H35A 109.8 . .
C36 C35 H35A 109.8 . .
C34 C35 H35B 109.8 . .
C36 C35 H35B 109.8 . .
H35A C35 H35B 108.2 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N2 C37 C38 133.6(13) . .
N2 C37 H37 113.2 . .
C38 C37 H37 113.2 . .
C39 C38 C37 113.2(11) . .
C39 C38 H38 123.4 . .
C37 C38 H38 123.4 . .
C40 C39 C38 122.1(11) . .
C40 C39 H39 119.0 . .
C38 C39 H39 119.0 . .
C39 C40 C41 122.2(11) . .
C39 C40 C48 121.0(11) . .
C41 C40 C48 116.8(11) . .
C40 C41 C42 122.2(12) . .
C40 C41 N2 115.8(11) . .
C42 C41 N2 121.7(12) . .
N15 C42 C46 122.8(11) . .
N15 C42 C41 116.8(12) . .
C46 C42 C41 120.3(11) . .
C44 C43 N15 122.3(10) . .
C44 C43 H43 118.9 . .
N15 C43 H43 118.9 . .
C43 C44 C45 118.2(11) . .
C43 C44 H44 120.9 . .
C45 C44 H44 120.9 . .
C46 C45 C44 122.0(12) . .
C46 C45 H45 119.0 . .
C44 C45 H45 119.0 . .
C45 C46 C42 117.3(11) . .
C45 C46 C47 124.3(14) . .
C42 C46 C47 118.4(12) . .
C48 C47 C46 122.2(12) . .
C48 C47 H47 118.9 . .
C46 C47 H47 118.9 . .
C47 C48 C40 120.0(10) . .
C47 C48 H48 120.0 . .
C40 C48 H48 120.0 . .
O9 C102 N3 115.9(14) . .
C81 C80 N19 117.4(13) . .
C81 C80 H80 121.3 . .
N19 C80 H80 121.3 . .
C80 C81 C82 118.7(13) . .
C80 C81 H81 120.7 . .
C82 C81 H81 120.7 . .
C83 C82 C81 121.7(14) . .
C83 C82 H82 119.2 . .
C81 C82 H82 119.2 . .
C82 C83 C84 127.4(16) . .
C82 C83 C92 115.2(13) . .
C84 C83 C92 117.2(14) . .
C85 C84 C83 122.1(13) . .
C85 C84 H84 118.9 . .
C83 C84 H84 118.9 . .
C84 C85 C86 121.9(13) . .
C84 C85 H85 119.0 . .
C86 C85 H85 119.0 . .
C87 C86 C85 126.3(14) . .
C87 C86 C90 117.9(14) . .
C85 C86 C90 115.8(12) . .
C86 C87 C88 126.0(14) . .
C86 C87 H87 117.0 . .
C88 C87 H87 117.0 . .
C87 C88 C89 114.8(13) . .
C87 C88 H88 122.6 . .
C89 C88 H88 122.6 . .
N1 C89 C88 120.0(13) . .
N1 C89 H89 120.0 . .
C88 C89 H89 120.0 . .
C92 C90 N1 123.3(13) . .
C92 C90 C86 122.2(13) . .
N1 C90 C86 114.4(12) . .
N19 C92 C90 111.2(17) . .
N19 C92 C83 128.1(16) . .
C90 C92 C83 120.7(13) . .
O10 C104 N3 115.3(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd01 O6 2.201(5) 8_666
Cd01 N15 2.259(13) .
Cd01 O5 2.263(4) .
Cd01 N2 2.306(16) .
Cd01 N19 2.358(19) .
Cd01 O8 2.363(4) 4_455
Cd01 O7 2.364(4) 4_455
Cd01 N1 2.411(13) .
Cd01 C30 2.704(5) 4_455
O1 C28 1.404(7) .
O1 C34 1.435(7) .
O2 C25 1.357(8) .
O2 H2 0.8400 .
O3 C26 1.395(7) .
O3 C31 1.433(10) .
O4 C27 1.357(7) .
O4 H4 0.8400 .
O5 C29 1.225(7) .
O6 C29 1.260(7) .
O6 Cd01 2.201(5) 8_666
O7 C30 1.271(7) .
O7 Cd01 2.364(4) 2_554
O8 C30 1.261(7) .
O8 Cd01 2.363(3) 2_554
O9 C102 1.223(14) .
N1 C89 1.310(19) .
N1 C90 1.370(18) .
N2 C37 1.16(2) .
N2 C41 1.596(17) .
N15 C43 1.375(16) .
N15 C42 1.384(15) .
N19 C92 1.12(2) .
N19 C80 1.55(2) .
N3 C102 1.336(14) .
N3 C104 1.346(13) .
N3 C100 1.415(14) .
N3 C101 1.424(11) .
N3 C103 1.434(14) .
C1 C24 1.399(11) .
C1 C25 1.400(11) .
C1 C2 1.454(12) .
C2 C3 1.530(10) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.356(9) .
C3 C28 1.384(9) .
C4 C5 1.392(9) .
C4 H4A 0.9500 .
C5 C6 1.390(8) .
C5 C29 1.489(8) .
C6 C7 1.363(9) .
C6 H6 0.9500 .
C7 C28 1.372(9) .
C7 C8 1.537(8) .
C8 C9 1.530(9) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C27 1.367(8) .
C9 C10 1.385(9) .
C10 C11 1.379(14) .
C10 H10 0.9500 .
C11 C12 1.346(16) .
C11 H11 0.9500 .
C12 C13 1.391(11) .
C12 H12 0.9500 .
C13 C27 1.407(9) .
C13 C14 1.489(10) .
C14 C15 1.548(9) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.361(8) .
C15 C26 1.409(11) .
C16 C17 1.395(8) .
C16 H16 0.9500 .
C17 C18 1.365(9) .
C17 C30 1.480(7) .
C18 C19 1.403(8) .
C18 H18 0.9500 .
C19 C26 1.322(11) .
C19 C20 1.548(13) .
C20 C21 1.444(16) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C25 1.401(11) .
C21 C22 1.415(14) .
C22 C23 1.380(18) .
C22 H22 0.9500 .
C23 C24 1.374(18) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C30 Cd01 2.704(5) 2_554
C31 C32 1.624(12) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.436(12) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.489(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.520(9) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.426(17) .
C37 H37 0.9500 .
C38 C39 1.408(17) .
C38 H38 0.9500 .
C39 C40 1.305(17) .
C39 H39 0.9500 .
C40 C41 1.407(17) .
C40 C48 1.468(18) .
C41 C42 1.424(15) .
C42 C46 1.395(19) .
C43 C44 1.357(17) .
C43 H43 0.9500 .
C44 C45 1.406(16) .
C44 H44 0.9500 .
C45 C46 1.347(18) .
C45 H45 0.9500 .
C46 C47 1.433(16) .
C47 C48 1.384(16) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C80 C81 1.33(2) .
C80 H80 0.9500 .
C81 C82 1.426(18) .
C81 H81 0.9500 .
C82 C83 1.34(2) .
C82 H82 0.9500 .
C83 C84 1.410(19) .
C83 C92 1.45(2) .
C84 C85 1.362(19) .
C84 H84 0.9500 .
C85 C86 1.42(2) .
C85 H85 0.9500 .
C86 C87 1.34(2) .
C86 C90 1.46(2) .
C87 C88 1.39(2) .
C87 H87 0.9500 .
C88 C89 1.413(19) .
C88 H88 0.9500 .
C89 H89 0.9500 .
C90 C92 1.346(19) .
O10 C104 1.253(14) .
