#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:22:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179409 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/06/4330607.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_4330607
loop_
_publ_author_name
'James J. Henkelis'
'Sarah A. Barnett'
'Lindsay P. Harding'
'Michaele J. Hardie'
_publ_section_title
;
 Coordination Polymers Utilizing N-Oxide Functionalized Host Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10657
_journal_page_last               10674
_journal_paper_doi               10.1021/ic300940k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C114 H136 Cd Cl2 N16 O42'
_chemical_formula_weight         2585.69
_chemical_name_systematic
; 
bis(dimethylformamide)bis{2,7,12-trimethoxy-3,8,13
-tris(3-N-oxide-pyridyloxy)-10,15-dihydro
-5H-tribenzo[a,d,g]cyclononatriene}cadmium(II) perchlorate 
dimethylformamide clathrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 99.773(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.2283(13)
_cell_length_b                   19.5779(17)
_cell_length_c                   20.2184(15)
_cell_measurement_temperature    150(2)
_cell_volume                     6330.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'X-Seed (Barbour)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER X8 CCD area detector'
_diffrn_measurement_method       'ω, π- scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            72930
_diffrn_reflns_theta_full        31.21
_diffrn_reflns_theta_max         31.21
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.9645
_exptl_absorpt_correction_T_min  0.9418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            off-white
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             2700
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         20393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0617P)²+1.9157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                14902
_reflns_number_total             20393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300940k_si_002_13.cif
_cod_data_source_block           c:'complex10'
_cod_database_code               4330607
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.5000 0.0000 0.02381(5) Uani 1 2 d S . .
Cl1 Cl 0.10607(3) 0.77707(3) 0.62921(3) 0.04882(13) Uani 1 1 d . A 1
O1 O -0.11313(7) 0.61615(7) 0.30153(6) 0.0311(3) Uani 1 1 d . . .
N1 N -0.04220(9) 0.62318(7) 0.08343(7) 0.0264(3) Uani 1 1 d . . .
C1 C -0.11686(10) 0.46682(8) 0.49954(8) 0.0257(3) Uani 1 1 d . . .
H1A H -0.0954 0.4310 0.4723 0.031 Uiso 1 1 calc R . .
H1B H -0.0857 0.4631 0.5459 0.031 Uiso 1 1 calc R . .
O2 O -0.04873(9) 0.72237(7) 0.37890(7) 0.0371(3) Uani 1 1 d . . .
N2 N -0.31452(9) 0.98299(7) 0.57421(7) 0.0287(3) Uani 1 1 d . . .
C2 C -0.09928(9) 0.53706(8) 0.47113(8) 0.0239(3) Uani 1 1 d . . .
O3 O -0.24696(8) 0.78689(6) 0.61826(6) 0.0330(3) Uani 1 1 d . . .
N3 N -0.67309(9) 0.24523(8) 0.53049(7) 0.0275(3) Uani 1 1 d . . .
C3 C -0.11007(10) 0.54487(9) 0.40046(8) 0.0266(3) Uani 1 1 d . . .
H3 H -0.1282 0.5071 0.3721 0.032 Uiso 1 1 calc R . .
O4 O -0.35974(8) 0.70789(7) 0.66398(7) 0.0380(3) Uani 1 1 d . . .
N4 N 0.27820(12) 0.23789(9) 0.12682(9) 0.0434(4) Uani 1 1 d . . .
C4 C -0.09439(10) 0.60726(9) 0.37235(8) 0.0270(3) Uani 1 1 d . . .
O5 O -0.46381(7) 0.40410(6) 0.49328(6) 0.0300(2) Uani 1 1 d . . .
N5 N -0.05074(12) 0.05980(9) 0.21142(10) 0.0465(4) Uani 1 1 d . . .
C5 C -0.06452(10) 0.66364(9) 0.41219(8) 0.0271(3) Uani 1 1 d . . .
O6 O -0.38901(8) 0.37648(7) 0.38305(6) 0.0368(3) Uani 1 1 d . . .
N6 N 0.08339(16) 0.00830(11) 0.44047(12) 0.0623(6) Uani 1 1 d . . .
C6 C -0.05340(10) 0.65619(9) 0.48203(8) 0.0264(3) Uani 1 1 d . . .
H6 H -0.0330 0.6937 0.5100 0.032 Uiso 1 1 calc R . .
O7 O 0.01803(8) 0.58275(8) 0.29023(6) 0.0375(3) Uani 1 1 d . . .
N7 N 0.22841(13) 0.59623(12) 0.81057(10) 0.0595(5) Uani 1 1 d . . .
C7 C -0.07200(9) 0.59377(8) 0.51180(8) 0.0243(3) Uani 1 1 d . . .
O8 O 0.01313(8) 0.60998(6) 0.04235(6) 0.0291(2) Uani 1 1 d . . .
C8 C -0.06389(10) 0.59269(9) 0.58837(8) 0.0261(3) Uani 1 1 d . . .
H8A H -0.0169 0.6223 0.6085 0.031 Uiso 1 1 calc R . .
H8B H -0.0518 0.5456 0.6051 0.031 Uiso 1 1 calc R . .
O9 O -0.18065(11) 0.81118(8) 0.72338(7) 0.0513(4) Uani 1 1 d . . .
C9 C -0.14506(10) 0.61794(8) 0.60932(7) 0.0237(3) Uani 1 1 d . . .
O10 O -0.35589(8) 0.99866(6) 0.51281(6) 0.0314(3) Uani 1 1 d . . .
C10 C -0.15791(10) 0.68914(9) 0.61004(8) 0.0264(3) Uani 1 1 d . . .
H10 H -0.1162 0.7190 0.5989 0.032 Uiso 1 1 calc R . .
O11 O -0.43446(8) 0.29025(7) 0.49204(9) 0.0446(3) Uani 1 1 d . . .
C11 C -0.23036(11) 0.71603(9) 0.62677(8) 0.0274(3) Uani 1 1 d . . .
O12 O -0.69710(8) 0.18164(7) 0.53578(6) 0.0359(3) Uani 1 1 d . . .
C12 C -0.29229(10) 0.67430(9) 0.64620(8) 0.0282(3) Uani 1 1 d . . .
O13 O 0.00573(8) 0.46396(6) 0.10730(6) 0.0342(3) Uani 1 1 d . . .
C13 C -0.28087(10) 0.60348(9) 0.64514(8) 0.0267(3) Uani 1 1 d . . .
H13 H -0.3223 0.5742 0.6577 0.032 Uiso 1 1 calc R . .
O14 O 0.16720(12) 0.31195(8) 0.11116(9) 0.0616(5) Uani 1 1 d . . .
C14 C -0.20834(10) 0.57467(8) 0.62567(7) 0.0240(3) Uani 1 1 d . . .
O15 O 0.06759(10) 0.01207(9) 0.18298(8) 0.0513(4) Uani 1 1 d . . .
C15 C -0.20287(11) 0.49662(8) 0.62309(8) 0.0267(3) Uani 1 1 d . . .
H15A H -0.2273 0.4771 0.6606 0.032 Uiso 1 1 calc R . .
H15B H -0.1433 0.4830 0.6295 0.032 Uiso 1 1 calc R . .
O16 O 0.01624(19) -0.05737(12) 0.35340(12) 0.1023(8) Uani 1 1 d . . .
C16 C -0.24852(10) 0.46651(8) 0.55652(8) 0.0248(3) Uani 1 1 d . . .
O17 O 0.12699(15) 0.54327(14) 0.73596(12) 0.0985(8) Uani 1 1 d . . .
C17 C -0.33381(10) 0.44899(8) 0.55179(8) 0.0272(3) Uani 1 1 d . . .
H17 H -0.3612 0.4573 0.5890 0.033 Uiso 1 1 calc R . .
N18 N 0.00118(10) 0.37359(8) 0.17689(7) 0.0346(3) Uani 1 1 d . . .
C18 C -0.37839(10) 0.41986(8) 0.49395(9) 0.0274(3) Uani 1 1 d . . .
C19 C -0.34052(10) 0.40661(9) 0.43775(8) 0.0282(3) Uani 1 1 d . . .
C20 C -0.25600(10) 0.42363(9) 0.44211(8) 0.0271(3) Uani 1 1 d . . .
H20 H -0.2292 0.4150 0.4047 0.033 Uiso 1 1 calc R . .
C21 C -0.20918(10) 0.45329(8) 0.50042(8) 0.0247(3) Uani 1 1 d . . .
C22 C -0.05048(10) 0.60384(9) 0.26609(8) 0.0270(3) Uani 1 1 d . . .
C23 C -0.07817(10) 0.62117(8) 0.19315(8) 0.0262(3) Uani 1 1 d . . .
C24 C -0.15688(11) 0.64855(10) 0.16723(9) 0.0341(4) Uani 1 1 d . . .
H24 H -0.1967 0.6567 0.1958 0.041 Uiso 1 1 calc R . .
C25 C -0.17584(12) 0.66375(11) 0.09863(9) 0.0379(4) Uani 1 1 d . . .
H25 H -0.2285 0.6831 0.0805 0.045 Uiso 1 1 calc R . .
C26 C -0.11771(11) 0.65063(9) 0.05718(9) 0.0315(4) Uani 1 1 d . . .
H26 H -0.1306 0.6608 0.0106 0.038 Uiso 1 1 calc R . .
C27 C -0.02131(10) 0.60882(8) 0.15000(8) 0.0263(3) Uani 1 1 d . . .
H27 H 0.0322 0.5903 0.1671 0.032 Uiso 1 1 calc R . .
C28 C -0.02135(14) 0.78093(10) 0.41957(11) 0.0447(5) Uani 1 1 d . . .
H28A H -0.0656 0.7951 0.4441 0.067 Uiso 1 1 calc R . .
H28B H -0.0088 0.8184 0.3908 0.067 Uiso 1 1 calc R . .
H28C H 0.0290 0.7692 0.4516 0.067 Uiso 1 1 calc R . .
C29 C -0.21980(11) 0.82938(9) 0.67006(8) 0.0297(3) Uani 1 1 d . . .
C30 C -0.24574(11) 0.90159(9) 0.65230(8) 0.0288(3) Uani 1 1 d . . .
C31 C -0.22139(12) 0.95337(10) 0.69942(9) 0.0377(4) Uani 1 1 d . . .
H31 H -0.1890 0.9433 0.7420 0.045 Uiso 1 1 calc R . .
C32 C -0.24597(14) 1.01992(11) 0.68210(11) 0.0435(5) Uani 1 1 d . . .
H32 H -0.2304 1.0559 0.7132 0.052 Uiso 1 1 calc R . .
C33 C -0.29290(12) 1.03423(10) 0.61989(10) 0.0378(4) Uani 1 1 d . . .
H33 H -0.3102 1.0798 0.6089 0.045 Uiso 1 1 calc R . .
C34 C -0.29235(10) 0.91723(8) 0.58932(8) 0.0265(3) Uani 1 1 d . . .
H34 H -0.3084 0.8820 0.5574 0.032 Uiso 1 1 calc R . .
C35 C -0.42219(13) 0.66642(13) 0.68746(13) 0.0527(6) Uani 1 1 d . . .
H35A H -0.4456 0.6340 0.6523 0.079 Uiso 1 1 calc R . .
H35B H -0.4669 0.6958 0.6985 0.079 Uiso 1 1 calc R . .
H35C H -0.3966 0.6412 0.7276 0.079 Uiso 1 1 calc R . .
C36 C -0.48241(10) 0.33639(9) 0.49711(8) 0.0285(3) Uani 1 1 d . . .
C37 C -0.57001(10) 0.32662(9) 0.51052(8) 0.0251(3) Uani 1 1 d . . .
C38 C -0.62110(11) 0.38088(9) 0.52367(9) 0.0301(3) Uani 1 1 d . . .
H38 H -0.6033 0.4269 0.5214 0.036 Uiso 1 1 calc R . .
C39 C -0.69919(11) 0.36507(10) 0.54022(9) 0.0329(4) Uani 1 1 d . . .
H39 H -0.7354 0.4008 0.5492 0.039 Uiso 1 1 calc R . .
C40 C -0.72393(11) 0.29775(10) 0.54352(9) 0.0319(4) Uani 1 1 d . . .
H40 H -0.7770 0.2877 0.5550 0.038 Uiso 1 1 calc R . .
C41 C -0.59694(10) 0.25935(9) 0.51316(8) 0.0261(3) Uani 1 1 d . . .
H41 H -0.5623 0.2231 0.5029 0.031 Uiso 1 1 calc R . .
C42 C -0.34562(13) 0.34894(12) 0.33246(10) 0.0452(5) Uani 1 1 d . . .
H42A H -0.3228 0.3864 0.3090 0.068 Uiso 1 1 calc R . .
H42B H -0.3847 0.3222 0.3002 0.068 Uiso 1 1 calc R . .
H42C H -0.2999 0.3194 0.3537 0.068 Uiso 1 1 calc R . .
C43 C -0.02141(12) 0.40655(9) 0.11930(8) 0.0328(4) Uani 1 1 d . . .
H43 H -0.0605 0.3851 0.0853 0.039 Uiso 1 1 calc R . .
C44 C 0.06066(15) 0.40288(13) 0.23127(10) 0.0501(5) Uani 1 1 d . . .
H44A H 0.0787 0.4477 0.2177 0.075 Uiso 1 1 calc R . .
H44B H 0.1093 0.3727 0.2418 0.075 Uiso 1 1 calc R . .
H44C H 0.0341 0.4080 0.2711 0.075 Uiso 1 1 calc R . .
C45 C -0.02754(18) 0.30370(12) 0.18670(12) 0.0551(6) Uani 1 1 d . . .
H45A H -0.0759 0.2932 0.1521 0.083 Uiso 1 1 calc R . .
H45B H -0.0436 0.2999 0.2311 0.083 Uiso 1 1 calc R . .
H45C H 0.0177 0.2714 0.1834 0.083 Uiso 1 1 calc R . .
C46 C 0.22024(17) 0.27715(11) 0.14782(12) 0.0539(6) Uani 1 1 d . . .
H46 H 0.2197 0.2785 0.1947 0.065 Uiso 1 1 calc R . .
C47 C 0.27976(16) 0.23237(14) 0.05496(12) 0.0568(6) Uani 1 1 d . . .
H47A H 0.2225 0.2274 0.0305 0.085 Uiso 1 1 calc R . .
H47B H 0.3129 0.1924 0.0466 0.085 Uiso 1 1 calc R . .
H47C H 0.3050 0.2736 0.0396 0.085 Uiso 1 1 calc R . .
C48 C 0.33913(17) 0.19807(14) 0.17295(14) 0.0619(6) Uani 1 1 d . . .
H48A H 0.3317 0.2071 0.2192 0.093 Uiso 1 1 calc R . .
H48B H 0.3958 0.2111 0.1674 0.093 Uiso 1 1 calc R . .
H48C H 0.3307 0.1493 0.1631 0.093 Uiso 1 1 calc R . .
C49 C -0.00142(15) 0.00731(11) 0.19997(12) 0.0471(5) Uani 1 1 d . . .
H49 H -0.0218 -0.0375 0.2055 0.057 Uiso 1 1 calc R . .
C50 C -0.02394(17) 0.13006(12) 0.20552(13) 0.0543(6) Uani 1 1 d . . .
H50A H -0.0142 0.1515 0.2500 0.082 Uiso 1 1 calc R . .
H50B H -0.0675 0.1553 0.1758 0.082 Uiso 1 1 calc R . .
H50C H 0.0279 0.1307 0.1868 0.082 Uiso 1 1 calc R . .
C51 C -0.13247(18) 0.04865(15) 0.23102(18) 0.0742(8) Uani 1 1 d . . .
H51A H -0.1408 -0.0003 0.2375 0.111 Uiso 1 1 calc R . .
H51B H -0.1765 0.0658 0.1957 0.111 Uiso 1 1 calc R . .
H51C H -0.1349 0.0730 0.2730 0.111 Uiso 1 1 calc R . .
C52 C 0.0326(2) -0.00212(16) 0.38149(18) 0.0772(9) Uani 1 1 d . . .
H52 H 0.0069 0.0371 0.3593 0.093 Uiso 1 1 calc R . .
C53 C 0.1263(2) -0.04851(17) 0.47777(17) 0.0782(9) Uani 1 1 d . . .
H53A H 0.1001 -0.0583 0.5169 0.117 Uiso 1 1 calc R . .
H53B H 0.1852 -0.0366 0.4927 0.117 Uiso 1 1 calc R . .
H53C H 0.1227 -0.0889 0.4488 0.117 Uiso 1 1 calc R . .
C54 C 0.0918(2) 0.07603(16) 0.47134(16) 0.0722(8) Uani 1 1 d . . .
H54A H 0.0600 0.1093 0.4409 0.108 Uiso 1 1 calc R . .
H54B H 0.1509 0.0892 0.4801 0.108 Uiso 1 1 calc R . .
H54C H 0.0702 0.0750 0.5137 0.108 Uiso 1 1 calc R . .
C55 C 0.17218(16) 0.59175(16) 0.75291(13) 0.0619(7) Uani 1 1 d . . .
H55 H 0.1678 0.6298 0.7233 0.074 Uiso 1 1 calc R . .
C56 C 0.2800(2) 0.6562(2) 0.82504(17) 0.1051(15) Uani 1 1 d . . .
H56A H 0.3382 0.6446 0.8228 0.158 Uiso 1 1 calc R . .
H56B H 0.2762 0.6728 0.8701 0.158 Uiso 1 1 calc R . .
H56C H 0.2606 0.6919 0.7920 0.158 Uiso 1 1 calc R . .
C57 C 0.2384(3) 0.5414(2) 0.85870(18) 0.1010(12) Uani 1 1 d . . .
H57A H 0.2059 0.5018 0.8396 0.152 Uiso 1 1 calc R . .
H57B H 0.2185 0.5562 0.8995 0.152 Uiso 1 1 calc R . .
H57C H 0.2977 0.5289 0.8697 0.152 Uiso 1 1 calc R . .
O18A O 0.02216(12) 0.76836(14) 0.63648(13) 0.0977(8) Uani 1 1 d . A 1
O19A O 0.11739(18) 0.84241(19) 0.6034(2) 0.1696(19) Uani 1 1 d . A 1
O20A O 0.16056(14) 0.77541(13) 0.69300(10) 0.0844(6) Uani 1 1 d . A 1
O21A O 0.13265(17) 0.7283(2) 0.58721(15) 0.1453(15) Uani 1 1 d . A 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'
Cl Cl 0.1484 0.1585 '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
O13 Cd1 O13 180.0 3_565 .
O13 Cd1 O10 91.14(5) 3_565 2_445
O13 Cd1 O10 88.86(5) . 2_445
O13 Cd1 O10 88.86(5) 3_565 4_675
O13 Cd1 O10 91.14(5) . 4_675
O10 Cd1 O10 180.0 2_445 4_675
O13 Cd1 O8 92.91(4) 3_565 .
O13 Cd1 O8 87.09(4) . .
O10 Cd1 O8 94.59(4) 2_445 .
O10 Cd1 O8 85.41(4) 4_675 .
O13 Cd1 O8 87.09(4) 3_565 3_565
O13 Cd1 O8 92.91(4) . 3_565
O10 Cd1 O8 85.41(4) 2_445 3_565
O10 Cd1 O8 94.59(4) 4_675 3_565
O8 Cd1 O8 180.00(6) . 3_565
O21A Cl1 O18A 112.75(17) . .
O21A Cl1 O19A 108.8(3) . .
O18A Cl1 O19A 109.85(18) . .
O21A Cl1 O20A 108.96(17) . .
O18A Cl1 O20A 111.32(15) . .
O19A Cl1 O20A 104.8(2) . .
C22 O1 C4 117.18(12) . .
O8 N1 C27 119.33(14) . .
O8 N1 C26 119.05(14) . .
C27 N1 C26 121.62(14) . .
C21 C1 C2 113.90(13) . .
C5 O2 C28 116.83(14) . .
O10 N2 C34 119.77(14) . .
O10 N2 C33 119.16(15) . .
C34 N2 C33 121.03(16) . .
C7 C2 C3 118.45(15) . .
C7 C2 C1 123.23(14) . .
C3 C2 C1 118.32(14) . .
C29 O3 C11 118.55(13) . .
O12 N3 C41 120.36(14) . .
O12 N3 C40 119.88(14) . .
C41 N3 C40 119.76(15) . .
C4 C3 C2 120.49(15) . .
C12 O4 C35 116.87(15) . .
C46 N4 C47 119.3(2) . .
C46 N4 C48 122.6(2) . .
C47 N4 C48 118.0(2) . .
C3 C4 C5 121.75(14) . .
C3 C4 O1 119.78(15) . .
C5 C4 O1 118.38(15) . .
C36 O5 C18 115.84(13) . .
C49 N5 C50 120.87(19) . .
C49 N5 C51 121.7(2) . .
C50 N5 C51 117.5(2) . .
O2 C5 C6 125.20(15) . .
O2 C5 C4 116.77(14) . .
C6 C5 C4 118.02(15) . .
C19 O6 C42 116.67(14) . .
C52 N6 C53 120.8(3) . .
C52 N6 C54 121.0(3) . .
C53 N6 C54 118.1(3) . .
C5 C6 C7 121.18(15) . .
C55 N7 C57 121.0(3) . .
C55 N7 C56 120.7(3) . .
C57 N7 C56 118.3(3) . .
C2 C7 C6 120.04(14) . .
C2 C7 C8 122.97(14) . .
C6 C7 C8 116.95(14) . .
N1 O8 Cd1 112.18(9) . .
C7 C8 C9 110.15(12) . .
C10 C9 C14 118.40(14) . .
C10 C9 C8 117.21(14) . .
C14 C9 C8 124.35(14) . .
N2 O10 Cd1 116.38(9) . 2_455
C11 C10 C9 120.84(15) . .
C10 C11 C12 121.79(16) . .
C10 C11 O3 119.67(15) . .
C12 C11 O3 118.27(15) . .
O4 C12 C13 126.22(16) . .
O4 C12 C11 115.75(16) . .
C13 C12 C11 118.03(15) . .
C43 O13 Cd1 120.56(11) . .
C12 C13 C14 121.07(15) . .
C9 C14 C13 119.76(15) . .
C9 C14 C15 122.77(14) . .
C13 C14 C15 117.47(14) . .
C14 C15 C16 112.94(13) . .
C17 C16 C21 118.08(14) . .
C17 C16 C15 118.21(14) . .
C21 C16 C15 123.68(14) . .
C18 C17 C16 121.39(15) . .
C43 N18 C44 121.42(16) . .
C43 N18 C45 121.61(17) . .
C44 N18 C45 116.79(16) . .
C17 C18 C19 121.33(15) . .
C17 C18 O5 117.77(14) . .
C19 C18 O5 120.89(15) . .
O6 C19 C20 124.97(15) . .
O6 C19 C18 117.39(15) . .
C20 C19 C18 117.63(15) . .
C19 C20 C21 122.15(15) . .
C20 C21 C16 119.42(14) . .
C20 C21 C1 116.83(14) . .
C16 C21 C1 123.71(14) . .
O7 C22 O1 124.48(15) . .
O7 C22 C23 125.01(15) . .
O1 C22 C23 110.51(14) . .
C27 C23 C24 119.34(15) . .
C27 C23 C22 117.04(14) . .
C24 C23 C22 123.62(14) . .
C25 C24 C23 118.97(16) . .
C26 C25 C24 120.06(17) . .
N1 C26 C25 119.80(16) . .
N1 C27 C23 120.19(15) . .
O9 C29 O3 124.24(17) . .
O9 C29 C30 125.08(16) . .
O3 C29 C30 110.68(14) . .
C34 C30 C31 120.45(17) . .
C34 C30 C29 120.64(15) . .
C31 C30 C29 118.90(16) . .
C32 C31 C30 118.10(18) . .
C33 C32 C31 120.59(18) . .
N2 C33 C32 120.24(18) . .
N2 C34 C30 119.58(15) . .
O11 C36 O5 124.74(15) . .
O11 C36 C37 124.23(16) . .
O5 C36 C37 111.01(14) . .
C41 C37 C38 120.72(15) . .
C41 C37 C36 116.09(14) . .
C38 C37 C36 123.09(15) . .
C39 C38 C37 117.84(16) . .
C40 C39 C38 120.31(16) . .
N3 C40 C39 121.08(15) . .
N3 C41 C37 120.27(15) . .
O13 C43 N18 123.73(17) . .
O14 C46 N4 125.4(2) . .
O15 C49 N5 125.9(2) . .
O16 C52 N6 126.5(3) . .
O17 C55 N7 125.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O13 2.2681(11) 3_565
Cd1 O13 2.2681(11) .
Cd1 O10 2.3089(13) 2_445
Cd1 O10 2.3089(13) 4_675
Cd1 O8 2.3136(12) .
Cd1 O8 2.3137(12) 3_565
Cl1 O21A 1.393(2) .
Cl1 O18A 1.4046(19) .
Cl1 O19A 1.406(3) .
Cl1 O20A 1.435(2) .
O1 C22 1.3611(19) .
O1 C4 1.4230(19) .
N1 O8 1.3476(16) .
N1 C27 1.361(2) .
N1 C26 1.361(2) .
C1 C21 1.524(2) .
C1 C2 1.536(2) .
O2 C5 1.378(2) .
O2 C28 1.437(2) .
N2 O10 1.3427(19) .
N2 C34 1.358(2) .
N2 C33 1.368(2) .
C2 C7 1.407(2) .
C2 C3 1.418(2) .
O3 C29 1.352(2) .
O3 C11 1.418(2) .
N3 O12 1.3141(19) .
N3 C41 1.369(2) .
N3 C40 1.372(2) .
C3 C4 1.389(2) .
O4 C12 1.376(2) .
O4 C35 1.441(3) .
N4 C46 1.339(3) .
N4 C47 1.461(3) .
N4 C48 1.464(3) .
C4 C5 1.403(2) .
O5 C36 1.365(2) .
O5 C18 1.418(2) .
N5 C49 1.347(3) .
N5 C50 1.454(3) .
N5 C51 1.464(3) .
C5 C6 1.400(2) .
O6 C19 1.377(2) .
O6 C42 1.441(2) .
N6 C52 1.345(4) .
N6 C53 1.454(4) .
N6 C54 1.462(4) .
C6 C7 1.417(2) .
O7 C22 1.209(2) .
N7 C55 1.356(3) .
N7 C57 1.439(4) .
N7 C56 1.443(4) .
C7 C8 1.531(2) .
C8 C9 1.532(2) .
O9 C29 1.208(2) .
C9 C10 1.410(2) .
C9 C14 1.413(2) .
O10 Cd1 2.3090(13) 2_455
C10 C11 1.382(2) .
O11 C36 1.208(2) .
C11 C12 1.402(2) .
C12 C13 1.399(2) .
O13 C43 1.246(2) .
C13 C14 1.420(2) .
O14 C46 1.240(3) .
C14 C15 1.532(2) .
O15 C49 1.229(3) .
C15 C16 1.539(2) .
O16 C52 1.230(4) .
C16 C17 1.413(2) .
C16 C21 1.417(2) .
O17 C55 1.213(3) .
C17 C18 1.389(2) .
N18 C43 1.327(2) .
N18 C44 1.452(3) .
N18 C45 1.470(3) .
C18 C19 1.405(2) .
C19 C20 1.400(2) .
C20 C21 1.414(2) .
C22 C23 1.506(2) .
C23 C27 1.394(2) .
C23 C24 1.402(2) .
C24 C25 1.401(3) .
C25 C26 1.388(2) .
C29 C30 1.501(2) .
C30 C34 1.400(2) .
C30 C31 1.401(2) .
C31 C32 1.390(3) .
C32 C33 1.384(3) .
C36 C37 1.504(2) .
C37 C41 1.391(2) .
C37 C38 1.400(2) .
C38 C39 1.399(2) .
C39 C40 1.383(3) .
