#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:49:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179675 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/27/4512713.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_4512713
loop_
_publ_author_name
'Wang, Zhong-Jie'
'Qin, Ling'
'Zhang, Xin'
'Chen, Jin-Xi'
'Zheng, He-Gen'
_publ_section_title
;
 Syntheses, Characterizations, Luminescent Properties, and Controlling
 Interpenetration of Five Metal--Organic Frameworks Based on
 Bis(4-(pyridine-4-yl)phenyl)amine
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1303
_journal_paper_doi               10.1021/cg501708b
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C60 H34 Cd2 F8 N6 O8'
_chemical_formula_weight         1343.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.146(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7771(5)
_cell_length_b                   18.4955(7)
_cell_length_c                   25.3750(9)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.20
_cell_volume                     5335.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29458
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.8149
_exptl_absorpt_correction_T_min  0.7763
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         9373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+5.4331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                8064
_reflns_number_total             9373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501708b_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4512709--4512713.cif.
;
_cod_original_sg_symbol_H-M      'P21/c  '
_cod_database_code               4512713
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.1690(3) 0.6793(2) 0.88427(16) 0.0521(10) Uani 1 1 d .
H1 H 0.1039 0.6586 0.8926 0.063 Uiso 1 1 calc R
C2 C 0.2267(3) 0.6396(2) 0.85381(16) 0.0536(10) Uani 1 1 d .
H2 H 0.1991 0.5938 0.8418 0.064 Uiso 1 1 calc R
C3 C 0.3254(3) 0.66642(18) 0.84059(13) 0.0396(8) Uani 1 1 d .
C4 C 0.3565(4) 0.7364(2) 0.85915(17) 0.0571(11) Uani 1 1 d .
H4 H 0.4210 0.7585 0.8512 0.069 Uiso 1 1 calc R
C5 C 0.2937(4) 0.7730(2) 0.88884(16) 0.0553(10) Uani 1 1 d .
H5 H 0.3173 0.8197 0.9001 0.066 Uiso 1 1 calc R
C6 C 0.3915(3) 0.62394(18) 0.80946(14) 0.0414(8) Uani 1 1 d .
C7 C 0.3783(3) 0.55044(19) 0.80246(15) 0.0496(9) Uani 1 1 d .
H7 H 0.3271 0.5263 0.8188 0.059 Uiso 1 1 calc R
C8 C 0.4382(4) 0.51142(19) 0.77226(16) 0.0558(11) Uani 1 1 d .
H8 H 0.4252 0.4619 0.7681 0.067 Uiso 1 1 calc R
C9 C 0.5177(3) 0.54418(19) 0.74774(14) 0.0446(8) Uani 1 1 d .
C10 C 0.5361(4) 0.6171(2) 0.75650(19) 0.0649(12) Uani 1 1 d .
H10 H 0.5907 0.6408 0.7420 0.078 Uiso 1 1 calc R
C11 C 0.4746(4) 0.6555(2) 0.78655(18) 0.0641(12) Uani 1 1 d .
H11 H 0.4893 0.7047 0.7917 0.077 Uiso 1 1 calc R
C12 C 0.6372(3) 0.52204(18) 0.68031(15) 0.0447(8) Uani 1 1 d .
C13 C 0.6139(3) 0.5861(2) 0.65152(16) 0.0522(10) Uani 1 1 d .
H13 H 0.5537 0.6161 0.6560 0.063 Uiso 1 1 calc R
C14 C 0.6796(3) 0.6059(2) 0.61616(15) 0.0498(9) Uani 1 1 d .
H14 H 0.6634 0.6497 0.5977 0.060 Uiso 1 1 calc R
C15 C 0.7686(3) 0.56296(18) 0.60705(13) 0.0381(7) Uani 1 1 d .
C16 C 0.7872(3) 0.49660(18) 0.63404(14) 0.0432(8) Uani 1 1 d .
H16 H 0.8440 0.4653 0.6278 0.052 Uiso 1 1 calc R
C17 C 0.7225(3) 0.47672(18) 0.66987(15) 0.0467(9) Uani 1 1 d .
H17 H 0.7364 0.4321 0.6873 0.056 Uiso 1 1 calc R
C18 C 0.8435(3) 0.58852(19) 0.57228(14) 0.0409(8) Uani 1 1 d .
C19 C 0.8214(5) 0.6524(3) 0.5442(3) 0.127(3) Uani 1 1 d .
H19 H 0.7552 0.6792 0.5453 0.153 Uiso 1 1 calc R
C20 C 0.8943(5) 0.6776(3) 0.5145(3) 0.128(3) Uani 1 1 d .
H20 H 0.8751 0.7213 0.4963 0.154 Uiso 1 1 calc R
C21 C 1.0103(3) 0.58168(18) 0.53506(15) 0.0453(9) Uani 1 1 d .
H21 H 1.0755 0.5554 0.5319 0.054 Uiso 1 1 calc R
C22 C 0.9408(3) 0.55247(19) 0.56590(16) 0.0500(9) Uani 1 1 d .
H22 H 0.9603 0.5077 0.5826 0.060 Uiso 1 1 calc R
C23 C 0.5765(5) 0.6952(3) 1.0119(3) 0.136(3) Uani 1 1 d .
H23 H 0.6005 0.7371 1.0320 0.163 Uiso 1 1 calc R
C24 C 0.6467(5) 0.6692(3) 0.9815(3) 0.127(3) Uani 1 1 d .
H24 H 0.7167 0.6929 0.9822 0.153 Uiso 1 1 calc R
C25 C 0.6167(3) 0.6088(2) 0.94980(15) 0.0470(9) Uani 1 1 d .
C26 C 0.5139(4) 0.5771(2) 0.95375(17) 0.0584(11) Uani 1 1 d .
H26 H 0.4881 0.5351 0.9341 0.070 Uiso 1 1 calc R
C27 C 0.4482(4) 0.6061(2) 0.98607(16) 0.0553(10) Uani 1 1 d .
H27 H 0.3795 0.5824 0.9876 0.066 Uiso 1 1 calc R
C28 C 0.6886(3) 0.58039(19) 0.91505(15) 0.0450(8) Uani 1 1 d .
C29 C 0.7765(3) 0.6218(2) 0.90213(16) 0.0553(10) Uani 1 1 d .
H29 H 0.7914 0.6680 0.9167 0.066 Uiso 1 1 calc R
C30 C 0.8415(4) 0.5962(2) 0.86864(17) 0.0584(10) Uani 1 1 d .
H30 H 0.8995 0.6253 0.8609 0.070 Uiso 1 1 calc R
C31 C 0.8222(3) 0.5280(2) 0.84630(16) 0.0500(9) Uani 1 1 d .
C32 C 0.7371(4) 0.4851(2) 0.85950(16) 0.0520(9) Uani 1 1 d .
H32 H 0.7240 0.4385 0.8454 0.062 Uiso 1 1 calc R
C33 C 0.6719(3) 0.51068(19) 0.89308(15) 0.0479(9) Uani 1 1 d .
H33 H 0.6153 0.4810 0.9014 0.057 Uiso 1 1 calc R
C34 C 0.9434(3) 0.5358(2) 0.77868(16) 0.0535(10) Uani 1 1 d .
C35 C 1.0289(4) 0.5003(2) 0.75989(18) 0.0636(12) Uani 1 1 d .
H35 H 1.0477 0.4526 0.7704 0.076 Uiso 1 1 calc R
C36 C 1.0863(4) 0.5340(2) 0.72621(17) 0.0583(11) Uani 1 1 d .
H36 H 1.1428 0.5085 0.7142 0.070 Uiso 1 1 calc R
C37 C 1.0624(3) 0.6052(2) 0.70952(15) 0.0477(9) Uani 1 1 d .
C38 C 0.9733(4) 0.6388(2) 0.72701(17) 0.0590(10) Uani 1 1 d .
H38 H 0.9529 0.6861 0.7159 0.071 Uiso 1 1 calc R
C39 C 0.9146(4) 0.6052(2) 0.75979(17) 0.0602(11) Uani 1 1 d .
H39 H 0.8540 0.6294 0.7696 0.072 Uiso 1 1 calc R
C40 C 1.1288(3) 0.6444(2) 0.67660(14) 0.0469(9) Uani 1 1 d .
C41 C 1.2194(4) 0.6138(2) 0.65948(19) 0.0687(13) Uani 1 1 d .
H41 H 1.2408 0.5662 0.6689 0.082 Uiso 1 1 calc R
C42 C 1.2790(4) 0.6520(2) 0.62872(17) 0.0632(12) Uani 1 1 d .
H42 H 1.3397 0.6288 0.6183 0.076 Uiso 1 1 calc R
C43 C 1.1645(6) 0.7490(3) 0.6274(2) 0.097(2) Uani 1 1 d .
H43 H 1.1429 0.7960 0.6161 0.116 Uiso 1 1 calc R
C44 C 1.1012(5) 0.7142(3) 0.6578(2) 0.096(2) Uani 1 1 d .
H44 H 1.0382 0.7378 0.6661 0.115 Uiso 1 1 calc R
C45 C -0.0818(3) 0.82597(19) 0.86324(13) 0.0420(8) Uani 1 1 d .
C46 C -0.1801(3) 0.82605(17) 0.81111(14) 0.0408(8) Uani 1 1 d .
C47 C -0.1581(3) 0.81804(19) 0.76079(15) 0.0451(8) Uani 1 1 d .
C48 C -0.2468(3) 0.8118(2) 0.71344(14) 0.0473(9) Uani 1 1 d .
C49 C -0.3645(3) 0.81549(17) 0.71393(15) 0.0441(8) Uani 1 1 d .
C50 C -0.3859(3) 0.82635(18) 0.76437(15) 0.0432(8) Uani 1 1 d .
C51 C -0.2964(3) 0.8301(2) 0.81161(14) 0.0458(8) Uani 1 1 d .
C52 C -0.4627(3) 0.80715(19) 0.66198(15) 0.0492(9) Uani 1 1 d .
C53 C 0.1269(3) 0.63832(18) 1.01160(14) 0.0394(8) Uani 1 1 d .
C54 C 0.0615(3) 0.56655(17) 1.00518(14) 0.0384(8) Uani 1 1 d .
C55 C 0.0859(3) 0.51071(19) 0.97447(16) 0.0470(9) Uani 1 1 d .
C56 C -0.0260(3) 0.55412(18) 1.03106(15) 0.0460(9) Uani 1 1 d .
C57 C 0.3429(3) 0.87793(18) 1.00228(13) 0.0376(8) Uani 1 1 d .
C58 C 0.4236(3) 0.94149(17) 1.00060(13) 0.0351(7) Uani 1 1 d .
C59 C 0.5075(3) 0.93911(18) 0.97104(14) 0.0416(8) Uani 1 1 d .
C60 C 0.4188(3) 1.00333(18) 1.02930(14) 0.0404(8) Uani 1 1 d .
Cd1 Cd 0.09570(2) 0.803793(12) 0.955827(9) 0.03183(8) Uani 1 1 d .
Cd2 Cd 0.36920(2) 0.718410(12) 1.067464(9) 0.03642(8) Uani 1 1 d .
F1 F -0.04542(19) 0.81463(13) 0.75740(9) 0.0622(6) Uani 1 1 d .
F2 F -0.2173(2) 0.80310(15) 0.66609(9) 0.0750(7) Uani 1 1 d .
F3 F -0.3252(2) 0.83817(15) 0.85942(9) 0.0715(7) Uani 1 1 d .
F4 F -0.49776(19) 0.83252(13) 0.76803(10) 0.0614(6) Uani 1 1 d .
F5 F 0.1700(3) 0.51915(13) 0.94767(13) 0.0876(9) Uani 1 1 d .
F6 F -0.0533(3) 0.60573(12) 1.06287(12) 0.0812(8) Uani 1 1 d .
F7 F 0.5154(2) 0.88013(12) 0.94139(10) 0.0685(7) Uani 1 1 d .
F8 F 0.3415(2) 1.00833(12) 1.06017(10) 0.0664(7) Uani 1 1 d .
H2A H 0.573(3) 0.462(2) 0.7222(15) 0.043(11) Uiso 1 1 d .
H5A H 0.889(4) 0.454(2) 0.8098(17) 0.068(14) Uiso 1 1 d .
N1 N 0.2003(3) 0.74584(15) 0.90272(11) 0.0402(6) Uani 1 1 d .
N2 N 0.5761(3) 0.50171(19) 0.71872(15) 0.0574(10) Uani 1 1 d .
N3 N 0.9898(3) 0.64428(16) 0.51001(12) 0.0463(7) Uani 1 1 d .
N4 N 0.4773(3) 0.66538(17) 1.01488(13) 0.0523(8) Uani 1 1 d .
N5 N 0.8877(4) 0.4990(2) 0.81266(16) 0.0659(10) Uani 1 1 d .
N6 N 1.2552(3) 0.71963(17) 0.61310(13) 0.0510(8) Uani 1 1 d .
O1 O -0.0749(2) 0.77062(13) 0.89153(10) 0.0502(6) Uani 1 1 d .
O2 O -0.0140(3) 0.87770(14) 0.87416(11) 0.0639(8) Uani 1 1 d .
O3 O -0.4589(2) 0.75316(14) 0.63397(10) 0.0540(7) Uani 1 1 d .
O4 O -0.5408(3) 0.85317(15) 0.65116(13) 0.0828(11) Uani 1 1 d .
O5 O 0.0694(2) 0.69263(12) 0.99383(11) 0.0506(6) Uani 1 1 d .
O6 O 0.2339(2) 0.63427(13) 1.03467(12) 0.0569(7) Uani 1 1 d .
O7 O 0.2360(2) 0.88832(13) 0.98245(10) 0.0501(6) Uani 1 1 d .
O8 O 0.3922(3) 0.82171(13) 1.02264(11) 0.0565(7) Uani 1 1 d .
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'
Cd Cd -0.8075 1.2024 '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'
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'
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
N1 C1 C2 124.0(3) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C1 C2 C3 121.2(3) . .
C1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C2 C3 C4 114.4(3) . .
C2 C3 C6 122.3(3) . .
C4 C3 C6 123.3(3) . .
C5 C4 C3 121.0(3) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
N1 C5 C4 124.1(3) . .
N1 C5 H5 117.9 . .
C4 C5 H5 117.9 . .
C7 C6 C11 115.4(3) . .
C7 C6 C3 122.6(3) . .
C11 C6 C3 121.9(3) . .
C8 C7 C6 122.3(3) . .
C8 C7 H7 118.8 . .
C6 C7 H7 118.8 . .
C7 C8 C9 121.6(3) . .
C7 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
C10 C9 N2 124.5(3) . .
C10 C9 C8 116.8(3) . .
N2 C9 C8 118.6(3) . .
C9 C10 C11 120.7(3) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C10 C11 C6 123.0(3) . .
C10 C11 H11 118.5 . .
C6 C11 H11 118.5 . .
C13 C12 C17 118.1(3) . .
C13 C12 N2 122.0(3) . .
C17 C12 N2 119.9(3) . .
C14 C13 C12 120.3(3) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C15 122.4(3) . .
C13 C14 H14 118.8 . .
C15 C14 H14 118.8 . .
C14 C15 C16 116.9(3) . .
C14 C15 C18 120.9(3) . .
C16 C15 C18 122.2(3) . .
C17 C16 C15 121.0(3) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C16 C17 C12 121.2(3) . .
C16 C17 H17 119.4 . .
C12 C17 H17 119.4 . .
C19 C18 C22 114.1(3) . .
C19 C18 C15 121.7(3) . .
C22 C18 C15 124.2(3) . .
C20 C19 C18 121.4(4) . .
C20 C19 H19 119.3 . .
C18 C19 H19 119.3 . .
N3 C20 C19 124.4(4) . .
N3 C20 H20 117.8 . .
C19 C20 H20 117.8 . .
N3 C21 C22 123.9(3) . .
N3 C21 H21 118.0 . .
C22 C21 H21 118.0 . .
C18 C22 C21 120.9(3) . .
C18 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
N4 C23 C24 124.6(4) . .
N4 C23 H23 117.7 . .
C24 C23 H23 117.7 . .
C23 C24 C25 121.4(4) . .
C23 C24 H24 119.3 . .
C25 C24 H24 119.3 . .
C24 C25 C26 113.8(4) . .
C24 C25 C28 122.9(4) . .
C26 C25 C28 123.3(3) . .
C25 C26 C27 121.5(4) . .
C25 C26 H26 119.2 . .
C27 C26 H26 119.2 . .
N4 C27 C26 123.5(4) . .
N4 C27 H27 118.3 . .
C26 C27 H27 118.3 . .
C29 C28 C33 116.7(3) . .
C29 C28 C25 121.6(3) . .
C33 C28 C25 121.7(3) . .
C30 C29 C28 121.8(4) . .
C30 C29 H29 119.1 . .
C28 C29 H29 119.1 . .
C29 C30 C31 120.8(4) . .
C29 C30 H30 119.6 . .
C31 C30 H30 119.6 . .
C30 C31 C32 118.5(4) . .
C30 C31 N5 122.9(4) . .
C32 C31 N5 118.5(3) . .
C33 C32 C31 120.7(4) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C32 C33 C28 121.5(3) . .
C32 C33 H33 119.2 . .
C28 C33 H33 119.2 . .
C39 C34 C35 117.1(4) . .
C39 C34 N5 124.0(4) . .
C35 C34 N5 118.9(4) . .
C36 C35 C34 121.2(4) . .
C36 C35 H35 119.4 . .
C34 C35 H35 119.4 . .
C35 C36 C37 121.9(4) . .
C35 C36 H36 119.0 . .
C37 C36 H36 119.0 . .
C38 C37 C36 115.9(4) . .
C38 C37 C40 121.2(3) . .
C36 C37 C40 123.0(3) . .
C39 C38 C37 122.5(4) . .
C39 C38 H38 118.8 . .
C37 C38 H38 118.8 . .
C38 C39 C34 121.2(4) . .
C38 C39 H39 119.4 . .
C34 C39 H39 119.4 . .
C41 C40 C44 114.0(4) . .
C41 C40 C37 123.1(3) . .
C44 C40 C37 122.8(4) . .
C42 C41 C40 121.4(4) . .
C42 C41 H41 119.3 . .
C40 C41 H41 119.3 . .
N6 C42 C41 124.0(4) . .
N6 C42 H42 118.0 . .
C41 C42 H42 118.0 . .
N6 C43 C44 123.8(4) . .
N6 C43 H43 118.1 . .
C44 C43 H43 118.1 . .
C43 C44 C40 121.4(4) . .
C43 C44 H44 119.3 . .
C40 C44 H44 119.3 . .
O2 C45 O1 124.8(3) . .
O2 C45 C46 120.0(3) . .
O1 C45 C46 115.2(3) . .
O2 C45 Cd1 67.53(19) . .
O1 C45 Cd1 57.30(17) . .
C46 C45 Cd1 171.4(2) . .
C51 C46 C47 116.3(3) . .
C51 C46 C45 121.9(3) . .
C47 C46 C45 121.7(3) . .
F1 C47 C46 119.3(3) . .
F1 C47 C48 118.3(3) . .
C46 C47 C48 122.4(4) . .
F2 C48 C47 118.4(3) . .
F2 C48 C49 120.3(3) . .
C47 C48 C49 121.3(3) . .
C50 C49 C48 116.0(3) . .
C50 C49 C52 122.5(3) . .
C48 C49 C52 121.5(3) . .
F4 C50 C51 118.4(3) . .
F4 C50 C49 119.6(3) . .
C51 C50 C49 122.1(3) . .
F3 C51 C46 119.9(3) . .
F3 C51 C50 118.2(3) . .
C46 C51 C50 121.8(3) . .
O4 C52 O3 124.7(3) . .
O4 C52 C49 118.6(3) . .
O3 C52 C49 116.7(3) . .
O4 C52 Cd2 66.1(2) . 4_475
O3 C52 Cd2 58.60(18) . 4_475
C49 C52 Cd2 175.3(3) . 4_475
O5 C53 O6 127.9(3) . .
O5 C53 C54 117.3(3) . .
O6 C53 C54 114.8(3) . .
C55 C54 C56 116.1(3) . .
C55 C54 C53 122.9(3) . .
C56 C54 C53 121.0(3) . .
F5 C55 C54 119.4(3) . .
F5 C55 C56 118.2(3) . 3_567
C54 C55 C56 122.4(3) . 3_567
F6 C56 C54 119.6(3) . .
F6 C56 C55 118.9(3) . 3_567
C54 C56 C55 121.5(3) . 3_567
O8 C57 O7 128.0(3) . .
O8 C57 C58 115.7(3) . .
O7 C57 C58 116.4(3) . .
C60 C58 C59 116.7(3) . .
C60 C58 C57 121.3(3) . .
C59 C58 C57 121.9(3) . .
F7 C59 C60 119.3(3) . 3_677
F7 C59 C58 119.5(3) . .
C60 C59 C58 121.2(3) 3_677 .
F8 C60 C58 119.7(3) . .
F8 C60 C59 118.3(3) . 3_677
C58 C60 C59 122.1(3) . 3_677
O7 Cd1 N3 90.06(9) . 4_476
O7 Cd1 N1 92.04(9) . .
N3 Cd1 N1 177.13(10) 4_476 .
O7 Cd1 O1 146.18(9) . .
N3 Cd1 O1 91.47(10) 4_476 .
N1 Cd1 O1 87.88(10) . .
O7 Cd1 O5 131.11(10) . .
N3 Cd1 O5 88.25(10) 4_476 .
N1 Cd1 O5 88.90(9) . .
O1 Cd1 O5 82.71(9) . .
O7 Cd1 O2 92.76(9) . .
N3 Cd1 O2 91.35(11) 4_476 .
N1 Cd1 O2 90.50(10) . .
O1 Cd1 O2 53.44(8) . .
O5 Cd1 O2 136.12(9) . .
O7 Cd1 C45 119.39(10) . .
N3 Cd1 C45 92.22(11) 4_476 .
N1 Cd1 C45 88.45(10) . .
O1 Cd1 C45 26.80(9) . .
O5 Cd1 C45 109.51(10) . .
O2 Cd1 C45 26.65(9) . .
O6 Cd2 O8 124.54(10) . .
O6 Cd2 N4 86.30(10) . .
O8 Cd2 N4 84.92(11) . .
O6 Cd2 N6 94.68(11) . 4_476
O8 Cd2 N6 89.70(10) . 4_476
N4 Cd2 N6 174.05(12) . 4_476
O6 Cd2 O3 146.00(9) . 4_676
O8 Cd2 O3 88.75(10) . 4_676
N4 Cd2 O3 90.50(11) . 4_676
N6 Cd2 O3 91.94(11) 4_476 4_676
O6 Cd2 O4 92.91(9) . 4_676
O8 Cd2 O4 142.40(10) . 4_676
N4 Cd2 O4 95.25(13) . 4_676
N6 Cd2 O4 90.56(12) 4_476 4_676
O3 Cd2 O4 53.66(9) 4_676 4_676
O6 Cd2 C52 119.50(10) . 4_676
O8 Cd2 C52 115.58(11) . 4_676
N4 Cd2 C52 92.97(12) . 4_676
N6 Cd2 C52 91.65(12) 4_476 4_676
O3 Cd2 C52 26.84(9) 4_676 4_676
O4 Cd2 C52 26.83(10) 4_676 4_676
C1 N1 C5 115.1(3) . .
C1 N1 Cd1 119.4(2) . .
C5 N1 Cd1 125.4(2) . .
C9 N2 C12 129.5(3) . .
C9 N2 H2A 117(3) . .
C12 N2 H2A 113(3) . .
C21 N3 C20 115.1(3) . .
C21 N3 Cd1 126.8(2) . 4_675
C20 N3 Cd1 117.9(3) . 4_675
C23 N4 C27 115.2(4) . .
C23 N4 Cd2 119.5(3) . .
C27 N4 Cd2 125.3(3) . .
C34 N5 C31 128.0(4) . .
C34 N5 H5A 114(3) . .
C31 N5 H5A 118(3) . .
C42 N6 C43 115.3(4) . .
C42 N6 Cd2 121.2(3) . 4_675
C43 N6 Cd2 123.4(3) . 4_675
C45 O1 Cd1 95.9(2) . .
C45 O2 Cd1 85.8(2) . .
C52 O3 Cd2 94.6(2) . 4_475
C52 O4 Cd2 87.1(2) . 4_475
C53 O5 Cd1 139.0(2) . .
C53 O6 Cd2 132.1(2) . .
C57 O7 Cd1 127.0(2) . .
C57 O8 Cd2 144.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.334(4) .
C1 C2 1.368(5) .
C1 H1 0.9300 .
C2 C3 1.383(5) .
C2 H2 0.9300 .
C3 C4 1.393(5) .
C3 C6 1.472(5) .
C4 C5 1.365(5) .
C4 H4 0.9300 .
C5 N1 1.337(5) .
C5 H5 0.9300 .
C6 C7 1.375(5) .
C6 C11 1.391(5) .
C7 C8 1.374(5) .
C7 H7 0.9300 .
C8 C9 1.391(5) .
C8 H8 0.9300 .
C9 C10 1.375(5) .
C9 N2 1.378(5) .
C10 C11 1.378(5) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.382(5) .
C12 C17 1.386(5) .
C12 N2 1.405(4) .
C13 C14 1.378(5) .
C13 H13 0.9300 .
C14 C15 1.382(5) .
C14 H14 0.9300 .
C15 C16 1.395(5) .
C15 C18 1.478(5) .
C16 C17 1.380(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.369(5) .
C18 C22 1.371(5) .
C19 C20 1.363(6) .
C19 H19 0.9300 .
C20 N3 1.313(5) .
C20 H20 0.9300 .
C21 N3 1.313(4) .
C21 C22 1.382(5) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 N4 1.313(6) .
C23 C24 1.358(7) .
C23 H23 0.9300 .
C24 C25 1.368(6) .
C24 H24 0.9300 .
C25 C26 1.372(5) .
C25 C28 1.470(5) .
C26 C27 1.375(5) .
C26 H26 0.9300 .
C27 N4 1.313(5) .
C27 H27 0.9300 .
C28 C29 1.394(5) .
C28 C33 1.398(5) .
C29 C30 1.368(5) .
C29 H29 0.9300 .
C30 C31 1.378(5) .
C30 H30 0.9300 .
C31 C32 1.386(5) .
C31 N5 1.399(5) .
C32 C33 1.371(5) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C39 1.380(6) .
C34 C35 1.388(6) .
C34 N5 1.390(5) .
C35 C36 1.371(5) .
C35 H35 0.9300 .
C36 C37 1.389(5) .
C36 H36 0.9300 .
C37 C38 1.389(5) .
C37 C40 1.475(5) .
C38 C39 1.363(6) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C41 1.376(5) .
C40 C44 1.384(6) .
C41 C42 1.374(6) .
C41 H41 0.9300 .
C42 N6 1.319(5) .
C42 H42 0.9300 .
C43 N6 1.331(6) .
C43 C44 1.367(6) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 O2 1.231(4) .
C45 O1 1.241(4) .
C45 C46 1.513(5) .
C45 Cd1 2.737(3) .
C46 C51 1.375(5) .
C46 C47 1.375(5) .
C47 F1 1.354(4) .
C47 C48 1.376(5) .
C48 F2 1.345(4) .
C48 C49 1.391(5) .
C49 C50 1.382(5) .
C49 C52 1.517(5) .
C50 F4 1.350(4) .
C50 C51 1.376(5) .
C51 F3 1.351(4) .
C52 O4 1.230(4) .
C52 O3 1.233(4) .
C52 Cd2 2.723(4) 4_475
C53 O5 1.229(4) .
C53 O6 1.245(4) .
C53 C54 1.522(4) .
C54 C55 1.369(5) .
C54 C56 1.378(5) .
C55 F5 1.349(4) .
C55 C56 1.380(5) 3_567
C56 F6 1.342(4) .
C56 C55 1.380(5) 3_567
C57 O8 1.237(4) .
C57 O7 1.242(4) .
C57 C58 1.520(4) .
C58 C60 1.365(5) .
C58 C59 1.388(5) .
C59 F7 1.342(4) .
C59 C60 1.376(5) 3_677
C60 F8 1.351(4) .
C60 C59 1.376(5) 3_677
Cd1 O7 2.247(2) .
Cd1 N3 2.295(3) 4_476
Cd1 N1 2.313(3) .
Cd1 O1 2.316(2) .
Cd1 O5 2.326(2) .
Cd1 O2 2.536(3) .
Cd2 O6 2.227(2) .
Cd2 O8 2.276(2) .
Cd2 N4 2.291(3) .
Cd2 N6 2.296(3) 4_476
Cd2 O3 2.331(2) 4_676
Cd2 O4 2.492(3) 4_676
Cd2 C52 2.723(4) 4_676
N2 H2A 0.75(4) .
N3 Cd1 2.295(3) 4_675
N5 H5A 0.83(4) .
N6 Cd2 2.296(3) 4_675
O3 Cd2 2.331(2) 4_475
O4 Cd2 2.492(3) 4_475
