#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:39:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180310 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/24/7152470.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_7152470
loop_
_publ_author_name
'Mercer, Darren J.'
'Yacoub, Joe'
'Zhu, Kelong'
'Loeb, Stephanie K.'
'Loeb, Stephen J.'
_publ_section_title
;
 [2]Pseudorotaxanes, [2]rotaxanes and metal-organic rotaxane frameworks
 containing tetra-substituted dibenzo[24]crown-8 wheels.
;
_journal_issue                   30
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6094
_journal_page_last               6104
_journal_paper_doi               10.1039/c2ob25200g
_journal_volume                  10
_journal_year                    2012
_chemical_formula_sum            'C119 H169 B6 Cd F24 N31 O60'
_chemical_formula_weight         3627.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 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                 109.497(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.057(3)
_cell_length_b                   22.223(3)
_cell_length_c                   18.474(3)
_cell_measurement_reflns_used    332
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.08
_cell_volume                     7762(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega 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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73748
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_correction_T_min  0.9333
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3748
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         1.361
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.19(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1174
_refine_ls_number_reflns         27335
_refine_ls_number_restraints     534
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0855
_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)+(0.1662P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2405
_reflns_number_gt                15867
_reflns_number_total             27335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob25200g.txt
_cod_data_source_block           dm14q
_cod_original_cell_volume        7763(2)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7152470
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd -1.72548(3) 0.208906(18) 0.43953(3) 0.06087(16) Uani 1 1 d .
O1W O -1.6623(4) 0.2140(3) 0.3555(4) 0.093(2) Uani 1 1 d .
H1WA H -1.6280 0.1821 0.3663 0.139 Uiso 1 1 d R
H1WB H -1.6945 0.2098 0.3040 0.139 Uiso 1 1 d R
O2W O -1.7984(4) 0.20221(19) 0.5176(4) 0.0774(18) Uani 1 1 d .
H2WA H -1.7901 0.2366 0.5509 0.116 Uiso 1 1 d R
H2WB H -1.8471 0.2013 0.4855 0.116 Uiso 1 1 d R
N1 N -1.7312(4) -0.68488(14) 0.4366(4) 0.0710(14) Uani 1 1 d G
C1 C -1.7057(4) -0.6530(3) 0.3867(4) 0.147(5) Uani 1 1 d G
H1A H -1.6884 -0.6734 0.3528 0.176 Uiso 1 1 calc R
C2 C -1.7062(5) -0.5904(3) 0.3873(4) 0.126(4) Uani 1 1 d G
H2A H -1.6891 -0.5691 0.3538 0.151 Uiso 1 1 calc R
C3 C -1.7322(5) -0.55980(14) 0.4379(5) 0.081(2) Uani 1 1 d G
C4 C -1.7576(4) -0.5917(3) 0.4878(4) 0.151(6) Uani 1 1 d G
H4A H -1.7750 -0.5712 0.5217 0.181 Uiso 1 1 calc R
C5 C -1.7572(4) -0.6543(3) 0.4872(4) 0.100(3) Uani 1 1 d G
H5A H -1.7742 -0.6756 0.5206 0.121 Uiso 1 1 calc R
C6 C -1.7315(5) -0.49555(15) 0.4385(4) 0.099(3) Uani 1 1 d G
C7 C -1.7326(6) -0.4661(3) 0.5045(4) 0.162(6) Uani 1 1 d G
H7A H -1.7270 -0.4878 0.5491 0.195 Uiso 1 1 calc R
C8 C -1.7421(5) -0.4041(3) 0.5037(3) 0.119(4) Uani 1 1 d G
H8A H -1.7428 -0.3844 0.5478 0.142 Uiso 1 1 calc R
N2 N -1.7505(4) -0.37158(15) 0.4369(4) 0.118(3) Uani 1 1 d G
C9 C -1.7494(5) -0.4011(3) 0.3710(3) 0.113(4) Uani 1 1 d G
H9A H -1.7551 -0.3793 0.3263 0.136 Uiso 1 1 calc R
C10 C -1.7400(5) -0.4631(3) 0.3717(3) 0.105(3) Uani 1 1 d G
H10A H -1.7392 -0.4828 0.3276 0.127 Uiso 1 1 calc R
C11 C -1.7552(8) -0.3055(5) 0.4378(7) 0.111(4) Uani 1 1 d .
H11A H -1.7882 -0.2917 0.3892 0.134 Uiso 1 1 calc R
H11B H -1.7732 -0.2932 0.4781 0.134 Uiso 1 1 calc R
C12 C -1.6892(11) -0.2787(5) 0.4500(9) 0.142(6) Uani 1 1 d .
H12A H -1.6713 -0.2891 0.4089 0.170 Uiso 1 1 calc R
H12B H -1.6554 -0.2922 0.4983 0.170 Uiso 1 1 calc R
N3 N -1.7004(4) -0.21279(17) 0.4516(4) 0.109(3) Uani 1 1 d G
C13 C -1.7227(5) -0.1829(3) 0.3815(3) 0.166(7) Uani 1 1 d G
H13A H -1.7351 -0.2047 0.3360 0.199 Uiso 1 1 calc R
C14 C -1.7266(4) -0.1205(3) 0.3794(3) 0.112(4) Uani 1 1 d G
H14A H -1.7416 -0.1005 0.3325 0.134 Uiso 1 1 calc R
C15 C -1.7082(3) -0.08788(17) 0.4475(4) 0.084(3) Uani 1 1 d G
C16 C -1.6858(4) -0.1177(2) 0.5176(3) 0.090(3) Uani 1 1 d G
H16A H -1.6735 -0.0959 0.5631 0.109 Uiso 1 1 calc R
C17 C -1.6819(4) -0.1802(2) 0.5197(3) 0.110(3) Uani 1 1 d G
H17A H -1.6670 -0.2002 0.5666 0.132 Uiso 1 1 calc R
C18 C -1.7080(3) -0.02012(13) 0.4462(3) 0.070(2) Uani 1 1 d G
C19 C -1.6881(3) 0.0108(2) 0.3912(3) 0.069(2) Uani 1 1 d G
H19A H -1.6715 -0.0102 0.3572 0.083 Uiso 1 1 calc R
C20 C -1.6932(3) 0.0732(2) 0.3871(3) 0.076(2) Uani 1 1 d G
H20A H -1.6799 0.0939 0.3503 0.091 Uiso 1 1 calc R
N4 N -1.7181(3) 0.10462(13) 0.4379(4) 0.0650(14) Uani 1 1 d G
C21 C -1.7379(3) 0.0737(2) 0.4929(3) 0.081(3) Uani 1 1 d G
H21A H -1.7546 0.0947 0.5268 0.097 Uiso 1 1 calc R
C22 C -1.7329(3) 0.0113(2) 0.4970(3) 0.078(2) Uani 1 1 d G
H22A H -1.7462 -0.0094 0.5338 0.093 Uiso 1 1 calc R
N5 N -2.6238(3) 0.2097(2) -0.4515(2) 0.071(2) Uani 1 1 d G
C23 C -2.6270(3) 0.2204(4) -0.3786(3) 0.146(5) Uani 1 1 d G
H23A H -2.6702 0.2290 -0.3725 0.175 Uiso 1 1 calc R
C24 C -2.5657(4) 0.2185(4) -0.3149(2) 0.135(4) Uani 1 1 d G
H24A H -2.5679 0.2257 -0.2662 0.162 Uiso 1 1 calc R
C25 C -2.5012(3) 0.2057(3) -0.3241(4) 0.091(4) Uani 1 1 d G
C26 C -2.4979(3) 0.1950(5) -0.3970(5) 0.190(7) Uani 1 1 d G
H26A H -2.4547 0.1864 -0.4031 0.228 Uiso 1 1 calc R
C27 C -2.5592(4) 0.1969(4) -0.4607(3) 0.242(10) Uani 1 1 d G
H27A H -2.5570 0.1897 -0.5094 0.290 Uiso 1 1 calc R
C28 C -2.4356(4) 0.1981(4) -0.2547(4) 0.140(6) Uani 1 1 d G
C29 C -2.3835(5) 0.1590(4) -0.2604(4) 0.152(5) Uani 1 1 d G
H29A H -2.3875 0.1414 -0.3073 0.182 Uiso 1 1 calc R
C30 C -2.3253(4) 0.1463(4) -0.1959(6) 0.168(6) Uani 1 1 d G
H30A H -2.2904 0.1201 -0.1997 0.202 Uiso 1 1 calc R
N6 N -2.3193(4) 0.1726(5) -0.1258(4) 0.225(7) Uani 1 1 d G
C31 C -2.3714(5) 0.2117(5) -0.1201(4) 0.163(7) Uani 1 1 d G
H31A H -2.3673 0.2293 -0.0731 0.196 Uiso 1 1 calc R
C32 C -2.4295(4) 0.2245(4) -0.1845(5) 0.133(4) Uani 1 1 d G
H32A H -2.4644 0.2506 -0.1807 0.159 Uiso 1 1 calc R
C33 C -2.2025(5) 0.2086(6) -0.0551(5) 0.114(4) Uani 1 1 d .
H33A H -2.2243 0.2475 -0.0544 0.136 Uiso 1 1 calc R
H33B H -2.1901 0.2065 -0.1015 0.136 Uiso 1 1 calc R
C34 C -2.2506(6) 0.1641(6) -0.0570(7) 0.137(4) Uani 1 1 d .
H34A H -2.2616 0.1649 -0.0097 0.164 Uiso 1 1 calc R
H34B H -2.2302 0.1252 -0.0609 0.164 Uiso 1 1 calc R
N7 N -2.13909(18) 0.2041(3) 0.0106(2) 0.083(2) Uani 1 1 d G
C35 C -2.14199(18) 0.2173(3) 0.0830(2) 0.098(3) Uani 1 1 d G
H35A H -2.1853 0.2252 0.0893 0.118 Uiso 1 1 calc R
C36 C -2.0802(2) 0.2187(3) 0.14615(19) 0.089(2) Uani 1 1 d G
H36A H -2.0821 0.2275 0.1946 0.106 Uiso 1 1 calc R
C37 C -2.01549(19) 0.2068(2) 0.1368(2) 0.075(2) Uani 1 1 d G
C38 C -2.01259(18) 0.1936(3) 0.0644(3) 0.070(2) Uani 1 1 d G
H38A H -1.9693 0.1857 0.0582 0.083 Uiso 1 1 calc R
C39 C -2.0744(2) 0.1923(3) 0.00129(19) 0.068(2) Uani 1 1 d G
H39A H -2.0724 0.1834 -0.0472 0.082 Uiso 1 1 calc R
C40 C -1.95038(18) 0.20627(19) 0.20491(19) 0.065(3) Uani 1 1 d G
C41 C -1.94139(18) 0.24942(17) 0.2618(2) 0.0603(16) Uani 1 1 d G
H41A H -1.9765 0.2779 0.2574 0.072 Uiso 1 1 calc R
C42 C -1.8800(2) 0.24997(16) 0.3254(2) 0.0548(15) Uani 1 1 d G
H42A H -1.8739 0.2788 0.3635 0.066 Uiso 1 1 calc R
N8 N -1.82749(16) 0.20738(17) 0.3321(2) 0.066(2) Uani 1 1 d G
C43 C -1.83647(19) 0.16423(18) 0.2751(2) 0.0700(19) Uani 1 1 d G
H43A H -1.8014 0.1357 0.2795 0.084 Uiso 1 1 calc R
C44 C -1.8979(2) 0.16367(19) 0.2115(2) 0.0741(19) Uani 1 1 d G
H44A H -1.9039 0.1348 0.1734 0.089 Uiso 1 1 calc R
O1 O -0.9645(11) 0.4752(18) 1.2525(10) 0.342(15) Uani 1 1 d .
O2 O -0.8724(4) 0.4611(3) 1.1498(4) 0.1141(19) Uani 1 1 d .
O3 O -1.1730(7) 0.3524(6) 1.0357(7) 0.196(4) Uani 1 1 d D
O4 O -1.2976(4) 0.2748(4) 1.0490(5) 0.129(3) Uani 1 1 d D
O5 O -1.2625(8) 0.1678(7) 1.1214(10) 0.241(6) Uani 1 1 d D
O6 O -1.1677(5) 0.0816(4) 1.0858(7) 0.160(3) Uani 1 1 d D
O7 O -0.9565(4) -0.0687(3) 1.2792(4) 0.1102(19) Uani 1 1 d .
O8 O -0.8480(3) 0.0225(2) 1.1641(3) 0.0799(15) Uani 1 1 d .
O9 O -1.1183(4) 0.0570(3) 0.9737(5) 0.127(2) Uani 1 1 d D
O10 O -1.1622(4) 0.1135(5) 0.8312(4) 0.146(3) Uani 1 1 d D
O11 O -1.1007(6) 0.2310(7) 0.8319(6) 0.192(4) Uani 1 1 d D
O12 O -1.0947(5) 0.3254(4) 0.9571(5) 0.153(3) Uani 1 1 d D
C45 C -1.0623(5) 0.3521(3) 1.0268(4) 0.125(3) Uani 1 1 d G
C46 C -0.9897(4) 0.3623(3) 1.0551(4) 0.109(3) Uani 1 1 d G
H46A H -0.9617 0.3519 1.0258 0.130 Uiso 1 1 calc R
C47 C -0.9591(3) 0.3878(3) 1.1273(4) 0.107(3) Uani 1 1 d G
C48 C -1.0009(5) 0.4033(4) 1.1712(4) 0.127(4) Uani 1 1 d G
C49 C -1.0734(5) 0.3931(4) 1.1428(6) 0.155(5) Uani 1 1 d G
H49A H -1.1014 0.4034 1.1722 0.186 Uiso 1 1 calc R
C50 C -1.1041(3) 0.3676(4) 1.0706(6) 0.143(4) Uani 1 1 d G
C51 C -0.8773(6) 0.3990(5) 1.1521(6) 0.114(3) Uani 1 1 d .
H51A H -0.8532 0.3838 1.2035 0.136 Uiso 1 1 calc R
H51B H -0.8573 0.3801 1.1167 0.136 Uiso 1 1 calc R
C52 C -0.8006(4) 0.4815(4) 1.1716(4) 0.129(5) Uani 1 1 d G
C53 C -0.7918(6) 0.5436(4) 1.1714(4) 0.128(4) Uani 1 1 d G
H53A H -0.8311 0.5687 1.1577 0.153 Uiso 1 1 calc R
C54 C -0.7243(8) 0.5680(4) 1.1918(5) 0.220(12) Uani 1 1 d G
H54A H -0.7184 0.6095 1.1916 0.265 Uiso 1 1 calc R
C55 C -0.6655(6) 0.5305(6) 1.2123(5) 0.168(8) Uani 1 1 d G
H55A H -0.6203 0.5468 1.2259 0.202 Uiso 1 1 calc R
C56 C -0.6743(4) 0.4684(5) 1.2125(4) 0.171(7) Uani 1 1 d G
H56A H -0.6350 0.4433 1.2262 0.206 Uiso 1 1 calc R
C57 C -0.7418(5) 0.4440(3) 1.1921(3) 0.087(2) Uani 1 1 d G
H57A H -0.7477 0.4025 1.1922 0.104 Uiso 1 1 calc R
C58 C -0.9751(13) 0.4208(13) 1.267(2) 0.32(3) Uani 1 1 d .
H58A H -1.0124 0.4160 1.2890 0.389 Uiso 1 1 calc R
H58B H -0.9325 0.4001 1.2976 0.389 Uiso 1 1 calc R
C59 C -0.9521(9) 0.5380(8) 1.2984(10) 0.33(2) Uani 1 1 d G
C60 C -0.9250(9) 0.5158(6) 1.3729(13) 0.232(10) Uani 1 1 d G
H60A H -0.9287 0.4751 1.3822 0.278 Uiso 1 1 calc R
C61 C -0.8922(8) 0.5546(10) 1.4334(8) 0.225(10) Uani 1 1 d G
H61A H -0.8740 0.5397 1.4832 0.270 Uiso 1 1 calc R
C62 C -0.8866(7) 0.6155(9) 1.4195(10) 0.200(8) Uani 1 1 d G
H62A H -0.8647 0.6414 1.4600 0.240 Uiso 1 1 calc R
C63 C -0.9138(8) 0.6377(6) 1.3450(13) 0.184(6) Uani 1 1 d G
H63A H -0.9101 0.6785 1.3357 0.221 Uiso 1 1 calc R
C64 C -0.9465(8) 0.5990(9) 1.2845(8) 0.201(7) Uani 1 1 d G
H64A H -0.9647 0.6138 1.2347 0.242 Uiso 1 1 calc R
C65 C -1.2255(9) 0.3671(8) 1.0737(12) 0.215(8) Uani 1 1 d DU
H65A H -1.2057 0.3558 1.1274 0.258 Uiso 1 1 calc R
H65B H -1.2324 0.4104 1.0717 0.258 Uiso 1 1 calc R
C66 C -1.2953(9) 0.3382(8) 1.0412(13) 0.217(8) Uani 1 1 d DU
H66A H -1.3268 0.3560 1.0651 0.260 Uiso 1 1 calc R
H66B H -1.3138 0.3478 0.9869 0.260 Uiso 1 1 calc R
C67 C -1.3293(8) 0.2568(6) 1.1033(6) 0.144(5) Uani 1 1 d DU
H67A H -1.3775 0.2715 1.0878 0.173 Uiso 1 1 calc R
H67B H -1.3034 0.2740 1.1530 0.173 Uiso 1 1 calc R
C68 C -1.3291(8) 0.1909(6) 1.1092(8) 0.140(5) Uani 1 1 d DU
H68A H -1.3451 0.1793 1.1512 0.168 Uiso 1 1 calc R
H68B H -1.3617 0.1742 1.0622 0.168 Uiso 1 1 calc R
C69 C -1.2648(8) 0.1023(7) 1.1337(10) 0.175(5) Uani 1 1 d DU
H69A H -1.2998 0.0839 1.0897 0.210 Uiso 1 1 calc R
H69B H -1.2782 0.0946 1.1786 0.210 Uiso 1 1 calc R
C70 C -1.1935(9) 0.0758(7) 1.1447(11) 0.207(7) Uani 1 1 d DU
H70A H -1.1600 0.0941 1.1899 0.248 Uiso 1 1 calc R
H70B H -1.1956 0.0332 1.1555 0.248 Uiso 1 1 calc R
C71 C -1.1011(3) 0.0553(3) 1.1026(5) 0.123(3) Uani 1 1 d G
C72 C -1.0613(4) 0.0406(3) 1.1778(4) 0.136(4) Uani 1 1 d G
H72A H -1.0792 0.0481 1.2173 0.163 Uiso 1 1 calc R
C73 C -0.9949(3) 0.0147(3) 1.1938(3) 0.102(3) Uani 1 1 d G
C74 C -0.9681(3) 0.0035(3) 1.1347(3) 0.080(2) Uani 1 1 d G
C75 C -1.0079(3) 0.0182(3) 1.0596(3) 0.092(2) Uani 1 1 d G
H75A H -0.9900 0.0107 1.0200 0.111 Uiso 1 1 calc R
C76 C -1.0743(3) 0.0441(3) 1.0435(3) 0.114(3) Uani 1 1 d G
C77 C -0.9563(6) -0.0030(4) 1.2774(5) 0.107(3) Uani 1 1 d .
H77A H -0.9082 0.0121 1.2943 0.128 Uiso 1 1 calc R
H77B H -0.9805 0.0132 1.3105 0.128 Uiso 1 1 calc R
C78 C -0.9233(4) -0.0931(3) 1.3510(3) 0.101(3) Uani 1 1 d G
C79 C -0.8959(3) -0.0608(3) 1.4189(4) 0.101(3) Uani 1 1 d G
H79A H -0.8954 -0.0189 1.4177 0.121 Uiso 1 1 calc R
C80 C -0.8694(4) -0.0909(4) 1.4886(3) 0.119(3) Uani 1 1 d G
H80A H -0.8512 -0.0693 1.5340 0.143 Uiso 1 1 calc R
C81 C -0.8703(4) -0.1535(4) 1.4903(4) 0.141(4) Uani 1 1 d G
H81A H -0.8526 -0.1737 1.5369 0.169 Uiso 1 1 calc R
C82 C -0.8976(4) -0.1858(3) 1.4224(5) 0.120(3) Uani 1 1 d G
H82A H -0.8982 -0.2276 1.4236 0.144 Uiso 1 1 calc R
C83 C -0.9241(4) -0.1556(3) 1.3527(4) 0.119(3) Uani 1 1 d G
H83A H -0.9424 -0.1773 1.3073 0.143 Uiso 1 1 calc R
C84 C -0.8970(4) -0.0237(4) 1.1452(4) 0.089(2) Uani 1 1 d .
H84A H -0.8854 -0.0535 1.1858 0.107 Uiso 1 1 calc R
H84B H -0.8970 -0.0431 1.0981 0.107 Uiso 1 1 calc R
C85 C -0.7785(2) 0.0071(3) 1.1808(3) 0.084(2) Uani 1 1 d G
C86 C -0.7548(3) -0.0520(2) 1.1867(3) 0.075(2) Uani 1 1 d G
H86A H -0.7869 -0.0836 1.1790 0.091 Uiso 1 1 calc R
C87 C -0.6831(4) -0.0641(3) 1.2040(3) 0.097(3) Uani 1 1 d G
H87A H -0.6673 -0.1037 1.2080 0.117 Uiso 1 1 calc R
C88 C -0.6352(2) -0.0169(4) 1.2155(3) 0.100(3) Uani 1 1 d G
H88A H -0.5872 -0.0250 1.2271 0.120 Uiso 1 1 calc R
C89 C -0.6588(3) 0.0422(3) 1.2096(3) 0.101(3) Uani 1 1 d G
H89A H -0.6268 0.0738 1.2173 0.121 Uiso 1 1 calc R
C90 C -0.7305(3) 0.0543(2) 1.1922(3) 0.075(2) Uani 1 1 d G
H90A H -0.7464 0.0939 1.1883 0.090 Uiso 1 1 calc R
C91 C -1.0996(8) 0.0380(7) 0.9119(8) 0.169(5) Uani 1 1 d DU
H91A H -1.0886 -0.0046 0.9156 0.203 Uiso 1 1 calc R
H91B H -1.0589 0.0602 0.9090 0.203 Uiso 1 1 calc R
C92 C -1.1624(7) 0.0507(7) 0.8449(7) 0.163(5) Uani 1 1 d DU
H92A H -1.1604 0.0283 0.8005 0.195 Uiso 1 1 calc R
H92B H -1.2050 0.0392 0.8552 0.195 Uiso 1 1 calc R
C93 C -1.1206(11) 0.1329(8) 0.7890(13) 0.219(8) Uani 1 1 d DU
H93A H -1.1290 0.1075 0.7443 0.263 Uiso 1 1 calc R
H93B H -1.0711 0.1295 0.8201 0.263 Uiso 1 1 calc R
C94 C -1.1368(8) 0.1970(7) 0.7639(7) 0.158(6) Uani 1 1 d DU
H94A H -1.1190 0.2068 0.7225 0.190 Uiso 1 1 calc R
H94B H -1.1874 0.2045 0.7469 0.190 Uiso 1 1 calc R
C95 C -1.1018(13) 0.2943(8) 0.8251(9) 0.207(8) Uani 1 1 d DU
H95A H -1.1500 0.3091 0.8113 0.249 Uiso 1 1 calc R
H95B H -1.0826 0.3065 0.7856 0.249 Uiso 1 1 calc R
C96 C -1.0569(9) 0.3197(9) 0.9028(9) 0.198(6) Uani 1 1 d DU
H96A H -1.0163 0.2937 0.9248 0.237 Uiso 1 1 calc R
H96B H -1.0394 0.3590 0.8951 0.237 Uiso 1 1 calc R
B1 B -0.7640(6) 0.2644(4) 1.1455(5) 0.122(3) Uani 1 1 d DU
F1 F -0.7189(5) 0.2940(2) 1.1168(3) 0.154(3) Uani 1 1 d DU
F2 F -0.7447(3) 0.2058(2) 1.1545(3) 0.1133(17) Uani 1 1 d DU
F3 F -0.7612(5) 0.2887(3) 1.2148(4) 0.159(3) Uani 1 1 d DU
F4 F -0.8322(5) 0.2680(4) 1.0939(6) 0.241(5) Uani 1 1 d DU
B2 B -0.9535(7) 0.1265(5) 1.4074(7) 0.186(5) Uani 1 1 d DU
F5 F -0.9413(4) 0.1781(4) 1.4468(4) 0.167(2) Uani 1 1 d DU
F6 F -0.8921(6) 0.1080(4) 1.3986(6) 0.225(4) Uani 1 1 d DU
F7 F -0.9806(8) 0.0844(5) 1.4404(8) 0.302(6) Uani 1 1 d DU
F8 F -0.9998(6) 0.1380(6) 1.3364(6) 0.265(5) Uani 1 1 d DU
B3 B -0.5185(9) -0.2333(8) 1.4637(10) 0.355(12) Uani 1 1 d DU
F9 F -0.4894(10) -0.1749(8) 1.4741(12) 0.389(9) Uani 1 1 d DU
F10 F -0.4666(9) -0.2779(8) 1.4689(12) 0.380(10) Uani 1 1 d DU
F11 F -0.5700(10) -0.2372(9) 1.3901(10) 0.406(11) Uani 1 1 d DU
F12 F -0.5511(11) -0.2446(11) 1.5190(12) 0.451(12) Uani 1 1 d DU
B4 B -0.7957(8) 0.2546(6) 1.6958(8) 0.284(4) Uani 1 1 d DU
F13 F -0.7937(9) 0.2830(5) 1.6351(7) 0.268(4) Uani 1 1 d DU
F14 F -0.8640(7) 0.2440(7) 1.6861(8) 0.305(4) Uani 1 1 d DU
F15 F -0.7663(8) 0.2846(5) 1.7581(7) 0.271(4) Uani 1 1 d DU
F16 F -0.7633(9) 0.2023(5) 1.6985(8) 0.293(4) Uani 1 1 d DU
B5 B -1.4898(15) 0.1385(12) 0.3784(16) 0.714(17) Uani 1 1 d DU
F17 F -1.504(2) 0.1976(12) 0.384(2) 0.717(17) Uani 1 1 d DU
F18 F -1.4306(18) 0.1237(17) 0.437(2) 0.714(17) Uani 1 1 d DU
F19 F -1.479(2) 0.1296(18) 0.311(2) 0.715(17) Uani 1 1 d DU
F20 F -1.5454(18) 0.1052(15) 0.381(3) 0.710(17) Uani 1 1 d DU
B6 B -1.3277(11) 0.0815(10) 0.5881(11) 0.518(9) Uani 1 1 d DU
F21 F -1.3277(15) 0.0359(11) 0.5355(12) 0.521(9) Uani 1 1 d DU
F22 F -1.3946(11) 0.1073(13) 0.5645(15) 0.515(9) Uani 1 1 d DU
F23 F -1.2775(13) 0.1246(12) 0.5888(14) 0.517(9) Uani 1 1 d DU
F24 F -1.3139(15) 0.0564(12) 0.6602(11) 0.518(9) Uani 1 1 d DU
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
O1W Cd1 N4 89.3(2) . .
O1W Cd1 N8 87.2(2) . .
N4 Cd1 N8 90.93(19) . .
O1W Cd1 N5 93.5(3) . 1_656
N4 Cd1 N5 88.7(2) . 1_656
N8 Cd1 N5 179.2(2) . 1_656
O1W Cd1 N1 88.3(3) . 1_565
N4 Cd1 N1 177.5(3) . 1_565
N8 Cd1 N1 88.4(2) . 1_565
N5 Cd1 N1 92.0(2) 1_656 1_565
O1W Cd1 O2W 175.6(3) . .
N4 Cd1 O2W 90.02(18) . .
N8 Cd1 O2W 88.47(19) . .
N5 Cd1 O2W 90.8(2) 1_656 .
N1 Cd1 O2W 92.4(2) 1_565 .
Cd1 O1W H1WA 109.8 . .
Cd1 O1W H1WB 108.9 . .
H1WA O1W H1WB 109.5 . .
Cd1 O2W H2WA 109.2 . .
Cd1 O2W H2WB 109.5 . .
H2WA O2W H2WB 109.5 . .
C1 N1 C5 120.0 . .
C1 N1 Cd1 119.9(4) . 1_545
C5 N1 Cd1 120.0(4) . 1_545
N1 C1 C2 120.0 . .
N1 C1 H1A 120.0 . .
C2 C1 H1A 120.0 . .
C3 C2 C1 120.0 . .
C3 C2 H2A 120.0 . .
C1 C2 H2A 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 C6 119.4(6) . .
C4 C3 C6 120.6(6) . .
C5 C4 C3 120.0 . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
C4 C5 N1 120.0 . .
C4 C5 H5A 120.0 . .
N1 C5 H5A 120.0 . .
C7 C6 C10 120.0 . .
C7 C6 C3 118.4(6) . .
C10 C6 C3 120.9(6) . .
C6 C7 C8 120.0 . .
C6 C7 H7A 120.0 . .
C8 C7 H7A 120.0 . .
N2 C8 C7 120.0 . .
N2 C8 H8A 120.0 . .
C7 C8 H8A 120.0 . .
C8 N2 C9 120.0 . .
C8 N2 C11 119.9(6) . .
C9 N2 C11 120.0(6) . .
C10 C9 N2 120.0 . .
C10 C9 H9A 120.0 . .
N2 C9 H9A 120.0 . .
C9 C10 C6 120.0 . .
C9 C10 H10A 120.0 . .
C6 C10 H10A 120.0 . .
C12 C11 N2 111.4(9) . .
C12 C11 H11A 109.3 . .
N2 C11 H11A 109.3 . .
C12 C11 H11B 109.3 . .
N2 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
C11 C12 N3 106.3(13) . .
C11 C12 H12A 110.5 . .
N3 C12 H12A 110.5 . .
C11 C12 H12B 110.5 . .
N3 C12 H12B 110.5 . .
H12A C12 H12B 108.7 . .
C13 N3 C17 120.0 . .
C13 N3 C12 117.2(7) . .
C17 N3 C12 122.4(7) . .
C14 C13 N3 120.0 . .
C14 C13 H13A 120.0 . .
N3 C13 H13A 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 H14A 120.0 . .
C15 C14 H14A 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 C18 119.3(5) . .
C14 C15 C18 120.6(5) . .
C15 C16 C17 120.0 . .
C15 C16 H16A 120.0 . .
C17 C16 H16A 120.0 . .
C16 C17 N3 120.0 . .
C16 C17 H17A 120.0 . .
N3 C17 H17A 120.0 . .
C19 C18 C22 120.0 . .
C19 C18 C15 120.6(5) . .
C22 C18 C15 119.3(5) . .
C18 C19 C20 120.0 . .
C18 C19 H19A 120.0 . .
C20 C19 H19A 120.0 . .
N4 C20 C19 120.0 . .
N4 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C20 N4 C21 120.0 . .
C20 N4 Cd1 123.3(3) . .
C21 N4 Cd1 116.7(3) . .
C22 C21 N4 120.0 . .
C22 C21 H21A 120.0 . .
N4 C21 H21A 120.0 . .
C21 C22 C18 120.0 . .
C21 C22 H22A 120.0 . .
C18 C22 H22A 120.0 . .
C23 N5 C27 120.0 . .
C23 N5 Cd1 121.7(4) . 1_454
C27 N5 Cd1 118.3(4) . 1_454
N5 C23 C24 120.0 . .
N5 C23 H23A 120.0 . .
C24 C23 H23A 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 H24A 120.0 . .
C23 C24 H24A 120.0 . .
C24 C25 C26 120.0 . .
C24 C25 C28 120.1(6) . .
C26 C25 C28 119.6(6) . .
C27 C26 C25 120.0 . .
C27 C26 H26A 120.0 . .
C25 C26 H26A 120.0 . .
C26 C27 N5 120.0 . .
C26 C27 H27A 120.0 . .
N5 C27 H27A 120.0 . .
C29 C28 C32 120.0 . .
C29 C28 C25 118.0(6) . .
C32 C28 C25 121.7(7) . .
C30 C29 C28 120.0 . .
C30 C29 H29A 120.0 . .
C28 C29 H29A 120.0 . .
N6 C30 C29 120.0 . .
N6 C30 H30A 120.0 . .
C29 C30 H30A 120.0 . .
C31 N6 C30 120.0 . .
C31 N6 C34 120.1(8) . .
C30 N6 C34 119.5(8) . .
N6 C31 C32 120.0 . .
N6 C31 H31A 120.0 . .
C32 C31 H31A 120.0 . .
C31 C32 C28 120.0 . .
C31 C32 H32A 120.0 . .
C28 C32 H32A 120.0 . .
C34 C33 N7 112.8(9) . .
C34 C33 H33A 109.0 . .
N7 C33 H33A 109.0 . .
C34 C33 H33B 109.0 . .
N7 C33 H33B 109.0 . .
H33A C33 H33B 107.8 . .
C33 C34 N6 111.1(10) . .
C33 C34 H34A 109.4 . .
N6 C34 H34A 109.4 . .
C33 C34 H34B 109.4 . .
N6 C34 H34B 109.4 . .
H34A C34 H34B 108.0 . .
C35 N7 C39 120.0 . .
C35 N7 C33 119.2(5) . .
C39 N7 C33 120.5(5) . .
C36 C35 N7 120.0 . .
C36 C35 H35A 120.0 . .
N7 C35 H35A 120.0 . .
C37 C36 C35 120.0 . .
C37 C36 H36A 120.0 . .
C35 C36 H36A 120.0 . .
C36 C37 C38 120.0 . .
C36 C37 C40 119.5(3) . .
C38 C37 C40 120.5(3) . .
C37 C38 C39 120.0 . .
C37 C38 H38A 120.0 . .
C39 C38 H38A 120.0 . .
C38 C39 N7 120.0 . .
C38 C39 H39A 120.0 . .
N7 C39 H39A 120.0 . .
C41 C40 C44 120.0 . .
C41 C40 C37 119.5(3) . .
C44 C40 C37 120.5(3) . .
C40 C41 C42 120.0 . .
C40 C41 H41A 120.0 . .
C42 C41 H41A 120.0 . .
C41 C42 N8 120.0 . .
C41 C42 H42A 120.0 . .
N8 C42 H42A 120.0 . .
C42 N8 C43 120.0 . .
C42 N8 Cd1 119.29(18) . .
C43 N8 Cd1 120.70(18) . .
C44 C43 N8 120.0 . .
C44 C43 H43A 120.0 . .
N8 C43 H43A 120.0 . .
C43 C44 C40 120.0 . .
C43 C44 H44A 120.0 . .
C40 C44 H44A 120.0 . .
C58 O1 C59 136(3) . .
C51 O2 C52 112.4(7) . .
C50 O3 C65 119.4(12) . .
C67 O4 C66 113.1(11) . .
C68 O5 C69 108.3(12) . .
C70 O6 C71 112.1(11) . .
C78 O7 C77 114.2(6) . .
C85 O8 C84 117.1(6) . .
C76 O9 C91 117.4(9) . .
C93 O10 C92 116.4(11) . .
C95 O11 C94 117.3(13) . .
C45 O12 C96 119.6(11) . .
O12 C45 C46 122.2(8) . .
O12 C45 C50 117.8(8) . .
C46 C45 C50 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 H46A 120.0 . .
C47 C46 H46A 120.0 . .
C48 C47 C46 120.0 . .
C48 C47 C51 124.5(7) . .
C46 C47 C51 115.5(7) . .
C49 C48 C47 120.0 . .
C49 C48 C58 110.1(11) . .
C47 C48 C58 128.7(10) . .
C48 C49 C50 120.0 . .
C48 C49 H49A 120.0 . .
C50 C49 H49A 120.0 . .
O3 C50 C49 127.7(9) . .
O3 C50 C45 112.3(9) . .
C49 C50 C45 120.0 . .
O2 C51 C47 103.1(7) . .
O2 C51 H51A 111.1 . .
C47 C51 H51A 111.1 . .
O2 C51 H51B 111.1 . .
C47 C51 H51B 111.1 . .
H51A C51 H51B 109.1 . .
C53 C52 C57 120.0 . .
C53 C52 O2 115.4(7) . .
C57 C52 O2 124.6(7) . .
C52 C53 C54 120.0 . .
C52 C53 H53A 120.0 . .
C54 C53 H53A 120.0 . .
C55 C54 C53 120.0 . .
C55 C54 H54A 120.0 . .
C53 C54 H54A 120.0 . .
C56 C55 C54 120.0 . .
C56 C55 H55A 120.0 . .
C54 C55 H55A 120.0 . .
C55 C56 C57 120.0 . .
C55 C56 H56A 120.0 . .
C57 C56 H56A 120.0 . .
C56 C57 C52 120.0 . .
C56 C57 H57A 120.0 . .
C52 C57 H57A 120.0 . .
O1 C58 C48 91(3) . .
O1 C58 H58A 113.5 . .
C48 C58 H58A 113.5 . .
O1 C58 H58B 113.5 . .
C48 C58 H58B 113.5 . .
H58A C58 H58B 110.8 . .
C60 C59 C64 120.0 . .
C60 C59 O1 98.9(18) . .
C64 C59 O1 139.1(18) . .
C59 C60 C61 120.0 . .
C59 C60 H60A 120.0 . .
C61 C60 H60A 120.0 . .
C62 C61 C60 120.0 . .
C62 C61 H61A 120.0 . .
C60 C61 H61A 120.0 . .
C61 C62 C63 120.0 . .
C61 C62 H62A 120.0 . .
C63 C62 H62A 120.0 . .
C62 C63 C64 120.0 . .
C62 C63 H63A 120.0 . .
C64 C63 H63A 120.0 . .
C63 C64 C59 120.0 . .
C63 C64 H64A 120.0 . .
C59 C64 H64A 120.0 . .
C66 C65 O3 116.0(14) . .
C66 C65 H65A 108.3 . .
O3 C65 H65A 108.3 . .
C66 C65 H65B 108.3 . .
O3 C65 H65B 108.3 . .
H65A C65 H65B 107.4 . .
O4 C66 C65 116.8(14) . .
O4 C66 H66A 108.1 . .
C65 C66 H66A 108.1 . .
O4 C66 H66B 108.1 . .
C65 C66 H66B 108.1 . .
H66A C66 H66B 107.3 . .
O4 C67 C68 110.2(10) . .
O4 C67 H67A 109.6 . .
C68 C67 H67A 109.6 . .
O4 C67 H67B 109.6 . .
C68 C67 H67B 109.6 . .
H67A C67 H67B 108.1 . .
O5 C68 C67 111.3(12) . .
O5 C68 H68A 109.4 . .
C67 C68 H68A 109.4 . .
O5 C68 H68B 109.4 . .
C67 C68 H68B 109.4 . .
H68A C68 H68B 108.0 . .
O5 C69 C70 109.4(13) . .
O5 C69 H69A 109.8 . .
C70 C69 H69A 109.8 . .
O5 C69 H69B 109.8 . .
C70 C69 H69B 109.8 . .
H69A C69 H69B 108.2 . .
O6 C70 C69 117.1(14) . .
O6 C70 H70A 108.0 . .
C69 C70 H70A 108.0 . .
O6 C70 H70B 108.0 . .
C69 C70 H70B 108.0 . .
H70A C70 H70B 107.3 . .
C72 C71 C76 120.0 . .
C72 C71 O6 120.5(7) . .
C76 C71 O6 119.5(7) . .
C71 C72 C73 120.0 . .
C71 C72 H72A 120.0 . .
C73 C72 H72A 120.0 . .
C74 C73 C72 120.0 . .
C74 C73 C77 123.3(6) . .
C72 C73 C77 116.6(6) . .
C73 C74 C75 120.0 . .
C73 C74 C84 124.8(5) . .
C75 C74 C84 115.2(5) . .
C76 C75 C74 120.0 . .
C76 C75 H75A 120.0 . .
C74 C75 H75A 120.0 . .
O9 C76 C75 125.2(6) . .
O9 C76 C71 114.8(6) . .
C75 C76 C71 120.0 . .
O7 C77 C73 106.0(7) . .
O7 C77 H77A 110.5 . .
C73 C77 H77A 110.5 . .
O7 C77 H77B 110.5 . .
C73 C77 H77B 110.5 . .
H77A C77 H77B 108.7 . .
O7 C78 C79 125.6(5) . .
O7 C78 C83 114.2(5) . .
C79 C78 C83 120.0 . .
C78 C79 C80 120.0 . .
C78 C79 H79A 120.0 . .
C80 C79 H79A 120.0 . .
C81 C80 C79 120.0 . .
C81 C80 H80A 120.0 . .
C79 C80 H80A 120.0 . .
C80 C81 C82 120.0 . .
C80 C81 H81A 120.0 . .
C82 C81 H81A 120.0 . .
C81 C82 C83 120.0 . .
C81 C82 H82A 120.0 . .
C83 C82 H82A 120.0 . .
C82 C83 C78 120.0 . .
C82 C83 H83A 120.0 . .
C78 C83 H83A 120.0 . .
O8 C84 C74 107.3(7) . .
O8 C84 H84A 110.2 . .
C74 C84 H84A 110.2 . .
O8 C84 H84B 110.2 . .
C74 C84 H84B 110.2 . .
H84A C84 H84B 108.5 . .
O8 C85 C86 123.4(5) . .
O8 C85 C90 116.6(5) . .
C86 C85 C90 120.0 . .
C87 C86 C85 120.0 . .
C87 C86 H86A 120.0 . .
C85 C86 H86A 120.0 . .
C86 C87 C88 120.0 . .
C86 C87 H87A 120.0 . .
C88 C87 H87A 120.0 . .
C89 C88 C87 120.0 . .
C89 C88 H88A 120.0 . .
C87 C88 H88A 120.0 . .
C88 C89 C90 120.0 . .
C88 C89 H89A 120.0 . .
C90 C89 H89A 120.0 . .
C89 C90 C85 120.0 . .
C89 C90 H90A 120.0 . .
C85 C90 H90A 120.0 . .
O9 C91 C92 104.1(10) . .
O9 C91 H91A 110.9 . .
C92 C91 H91A 110.9 . .
O9 C91 H91B 110.9 . .
C92 C91 H91B 110.9 . .
H91A C91 H91B 108.9 . .
O10 C92 C91 106.6(12) . .
O10 C92 H92A 110.4 . .
C91 C92 H92A 110.4 . .
O10 C92 H92B 110.4 . .
C91 C92 H92B 110.4 . .
H92A C92 H92B 108.6 . .
O10 C93 C94 111.2(15) . .
O10 C93 H93A 109.4 . .
C94 C93 H93A 109.4 . .
O10 C93 H93B 109.4 . .
C94 C93 H93B 109.4 . .
H93A C93 H93B 108.0 . .
O11 C94 C93 103.6(13) . .
O11 C94 H94A 111.0 . .
C93 C94 H94A 111.0 . .
O11 C94 H94B 111.0 . .
C93 C94 H94B 111.0 . .
H94A C94 H94B 109.0 . .
O11 C95 C96 107.3(13) . .
O11 C95 H95A 110.3 . .
C96 C95 H95A 110.3 . .
O11 C95 H95B 110.3 . .
C96 C95 H95B 110.3 . .
H95A C95 H95B 108.5 . .
O12 C96 C95 113.7(15) . .
O12 C96 H96A 108.8 . .
C95 C96 H96A 108.8 . .
O12 C96 H96B 108.8 . .
C95 C96 H96B 108.8 . .
H96A C96 H96B 107.7 . .
F2 B1 F1 108.3(7) . .
F2 B1 F3 110.1(7) . .
F1 B1 F3 110.3(7) . .
F2 B1 F4 108.5(8) . .
F1 B1 F4 109.6(8) . .
F3 B1 F4 110.0(8) . .
F7 B2 F5 112.5(10) . .
F7 B2 F8 108.9(10) . .
F5 B2 F8 108.0(9) . .
F7 B2 F6 111.5(10) . .
F5 B2 F6 108.4(9) . .
F8 B2 F6 107.3(10) . .
F12 B3 F11 108.6(11) . .
F12 B3 F9 109.7(11) . .
F11 B3 F9 109.0(11) . .
F12 B3 F10 109.6(11) . .
F11 B3 F10 107.9(11) . .
F9 B3 F10 112.0(11) . .
F15 B4 F13 112.4(11) . .
F15 B4 F16 110.3(11) . .
F13 B4 F16 107.7(11) . .
F15 B4 F14 110.7(11) . .
F13 B4 F14 107.1(11) . .
F16 B4 F14 108.5(11) . .
F20 B5 F18 110.6(12) . .
F20 B5 F19 110.1(12) . .
F18 B5 F19 109.5(12) . .
F20 B5 F17 109.3(12) . .
F18 B5 F17 108.7(12) . .
F19 B5 F17 108.6(12) . .
F24 B6 F22 109.3(11) . .
F24 B6 F23 111.0(11) . .
F22 B6 F23 109.8(11) . .
F24 B6 F21 109.3(11) . .
F22 B6 F21 107.7(11) . .
F23 B6 F21 109.7(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1W 2.312(5) .
Cd1 N4 2.323(3) .
Cd1 N8 2.328(3) .
Cd1 N5 2.340(4) 1_656
Cd1 N1 2.363(3) 1_565
Cd1 O2W 2.376(7) .
O1W H1WA 0.9603 .
O1W H1WB 0.9598 .
O2W H2WA 0.9601 .
O2W H2WB 0.9600 .
N1 C1 1.3900 .
N1 C5 1.3900 .
N1 Cd1 2.363(3) 1_545
C1 C2 1.3900 .
C1 H1A 0.9300 .
C2 C3 1.3900 .
C2 H2A 0.9300 .
C3 C4 1.3900 .
C3 C6 1.428(5) .
C4 C5 1.3900 .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.3900 .
C6 C10 1.3900 .
C7 C8 1.3900 .
C7 H7A 0.9300 .
C8 N2 1.3900 .
C8 H8A 0.9300 .
N2 C9 1.3900 .
N2 C11 1.472(12) .
C9 C10 1.3900 .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.400(16) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N3 1.484(13) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
N3 C13 1.3900 .
N3 C17 1.3900 .
C13 C14 1.3900 .
C13 H13A 0.9300 .
C14 C15 1.3900 .
C14 H14A 0.9300 .
C15 C16 1.3900 .
C15 C18 1.506(5) .
C16 C17 1.3900 .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C19 1.3900 .
C18 C22 1.3900 .
C19 C20 1.3900 .
C19 H19A 0.9300 .
C20 N4 1.3900 .
C20 H20A 0.9300 .
N4 C21 1.3900 .
C21 C22 1.3900 .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
N5 C23 1.3900 .
N5 C27 1.3900 .
N5 Cd1 2.340(4) 1_454
C23 C24 1.3900 .
C23 H23A 0.9300 .
C24 C25 1.3900 .
C24 H24A 0.9300 .
C25 C26 1.3900 .
C25 C28 1.509(7) .
C26 C27 1.3900 .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 C29 1.3900 .
C28 C32 1.3900 .
C29 C30 1.3900 .
C29 H29A 0.9300 .
C30 N6 1.3900 .
C30 H30A 0.9300 .
N6 C31 1.3900 .
N6 C34 1.541(12) .
C31 C32 1.3900 .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
C33 C34 1.375(14) .
C33 N7 1.439(9) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
N7 C35 1.3900 .
N7 C39 1.3900 .
C35 C36 1.3900 .
C35 H35A 0.9300 .
C36 C37 1.3900 .
C36 H36A 0.9300 .
C37 C38 1.3900 .
C37 C40 1.480(4) .
C38 C39 1.3900 .
C38 H38A 0.9300 .
C39 H39A 0.9300 .
C40 C41 1.3900 .
C40 C44 1.3900 .
C41 C42 1.3900 .
C41 H41A 0.9300 .
C42 N8 1.3900 .
C42 H42A 0.9300 .
N8 C43 1.3900 .
C43 C44 1.3900 .
C43 H43A 0.9300 .
C44 H44A 0.9300 .
O1 C58 1.27(4) .
O1 C59 1.61(3) .
O2 C51 1.384(12) .
O2 C52 1.434(10) .
O3 C50 1.359(14) .
O3 C65 1.484(15) .
O4 C67 1.411(12) .
O4 C66 1.419(14) .
O5 C68 1.377(13) .
O5 C69 1.476(14) .
O6 C70 1.360(14) .
O6 C71 1.395(9) .
O7 C78 1.381(8) .
O7 C77 1.460(11) .
O8 C85 1.368(7) .
O8 C84 1.382(10) .
O9 C76 1.329(8) .
O9 C91 1.381(12) .
O10 C93 1.385(14) .
O10 C92 1.420(13) .
O11 C95 1.411(14) .
O11 C94 1.439(13) .
O12 C45 1.369(11) .
O12 C96 1.450(14) .
C45 C46 1.3900 .
C45 C50 1.3900 .
C46 C47 1.3900 .
C46 H46A 0.9300 .
C47 C48 1.3900 .
C47 C51 1.569(12) .
C48 C49 1.3900 .
C48 C58 1.71(4) .
C49 C50 1.3900 .
C49 H49A 0.9300 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.3900 .
C52 C57 1.3900 .
C53 C54 1.3900 .
C53 H53A 0.9300 .
C54 C55 1.3900 .
C54 H54A 0.9300 .
C55 C56 1.3900 .
C55 H55A 0.9300 .
C56 C57 1.3900 .
C56 H56A 0.9300 .
C57 H57A 0.9300 .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C60 1.3900 .
C59 C64 1.3900 .
C60 C61 1.3900 .
C60 H60A 0.9300 .
C61 C62 1.3900 .
C61 H61A 0.9300 .
C62 C63 1.3900 .
C62 H62A 0.9300 .
C63 C64 1.3900 .
C63 H63A 0.9300 .
C64 H64A 0.9300 .
C65 C66 1.473(15) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 C68 1.467(14) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 C70 1.496(14) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C72 1.3900 .
C71 C76 1.3900 .
C72 C73 1.3900 .
C72 H72A 0.9300 .
C73 C74 1.3900 .
C73 C77 1.529(10) .
C74 C75 1.3900 .
C74 C84 1.502(10) .
C75 C76 1.3900 .
C75 H75A 0.9300 .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 C79 1.3900 .
C78 C83 1.3900 .
C79 C80 1.3900 .
C79 H79A 0.9300 .
C80 C81 1.3900 .
C80 H80A 0.9300 .
C81 C82 1.3900 .
C81 H81A 0.9300 .
C82 C83 1.3900 .
C82 H82A 0.9300 .
C83 H83A 0.9300 .
C84 H84A 0.9700 .
C84 H84B 0.9700 .
C85 C86 1.3900 .
C85 C90 1.3900 .
C86 C87 1.3900 .
C86 H86A 0.9300 .
C87 C88 1.3900 .
C87 H87A 0.9300 .
C88 C89 1.3900 .
C88 H88A 0.9300 .
C89 C90 1.3900 .
C89 H89A 0.9300 .
C90 H90A 0.9300 .
C91 C92 1.469(13) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C92 H92A 0.9700 .
C92 H92B 0.9700 .
C93 C94 1.498(15) .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C95 C96 1.526(15) .
C95 H95A 0.9700 .
C95 H95B 0.9700 .
C96 H96A 0.9700 .
C96 H96B 0.9700 .
B1 F2 1.353(9) .
B1 F1 1.361(9) .
B1 F3 1.373(9) .
B1 F4 1.385(9) .
B2 F7 1.328(11) .
B2 F5 1.336(10) .
B2 F8 1.354(11) .
B2 F6 1.359(11) .
B3 F12 1.409(13) .
B3 F11 1.409(13) .
B3 F9 1.410(12) .
B3 F10 1.416(12) .
B4 F15 1.290(11) .
B4 F13 1.299(12) .
B4 F16 1.326(12) .
B4 F14 1.342(12) .
B5 F20 1.352(13) .
B5 F18 1.355(14) .
B5 F19 1.356(13) .
B5 F17 1.358(13) .
B6 F24 1.383(13) .
B6 F22 1.389(13) .
B6 F23 1.389(13) .
B6 F21 1.403(13) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.318 0.540 -0.160 3267 1486 ' '
