#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:21:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179626 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/90/4509006.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509006
loop_
_publ_author_name
'Guo, Hua-Dong'
'Guo, Xian-Min'
'Batten, Stuart R.'
'Song, Jiang-Feng'
'Song, Shu-Yan'
'Dang, Song'
'Zheng, Guo-Li'
'Tang, Jin-Kui'
'Zhang, Hong-Jie'
_publ_section_title
;
 Hydrothermal Synthesis, Structures, and Luminescent Properties of Seven
 d10Metal−Organic Frameworks Based on
 9,9-Dipropylfluorene-2,7-Dicarboxylic Acid (H2DFDA)
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1394
_journal_paper_doi               10.1021/cg8006469
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C34 H41 Cd N5 O5'
_chemical_formula_sum            'C34 H41 Cd N5 O5'
_chemical_formula_weight         712.12
_chemical_melting_point          ?
_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                 95.6420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1771(9)
_cell_length_b                   11.5147(8)
_cell_length_c                   22.2995(15)
_cell_measurement_reflns_used    6631
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     3367.1(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18460
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.8460
_exptl_absorpt_correction_T_min  0.7572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.744
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6631
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0537
_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)+(0.0696P)²+5.0316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                5012
_reflns_number_total             6631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8006469sup1.cif
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               4509006
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 0.7692(4) 0.6093(4) 0.3827(2) 0.0333(11) Uani 1 1 d .
H6 H 0.8369 0.5924 0.3777 0.040 Uiso 1 1 calc R
C2 C 0.6905(4) 0.5482(4) 0.3502(2) 0.0297(10) Uani 1 1 d .
C3 C 0.5886(4) 0.5770(4) 0.3560(2) 0.0357(11) Uani 1 1 d .
H2 H 0.5367 0.5386 0.3326 0.043 Uiso 1 1 calc R
C4 C 0.5642(4) 0.6615(5) 0.3961(2) 0.0374(12) Uani 1 1 d .
H3 H 0.4965 0.6800 0.4001 0.045 Uiso 1 1 calc R
C5 C 0.5576(4) 0.8488(5) 0.5058(2) 0.0417(13) Uani 1 1 d .
H8 H 0.4914 0.8256 0.4929 0.050 Uiso 1 1 calc R
C6 C 0.5756(4) 0.9277(5) 0.5523(2) 0.0413(13) Uani 1 1 d .
H9 H 0.5211 0.9579 0.5707 0.050 Uiso 1 1 calc R
C7 C 0.6740(4) 0.9623(4) 0.5717(2) 0.0366(12) Uani 1 1 d .
C8 C 0.7574(4) 0.9162(4) 0.5445(2) 0.0386(12) Uani 1 1 d .
H11 H 0.8236 0.9386 0.5576 0.046 Uiso 1 1 calc R
C9 C 0.7392(4) 0.8376(4) 0.4983(2) 0.0353(11) Uani 1 1 d .
C10 C 0.6390(4) 0.8048(4) 0.4787(2) 0.0334(11) Uani 1 1 d .
C11 C 0.6422(4) 0.7181(4) 0.4303(2) 0.0338(11) Uani 1 1 d .
C12 C 0.7455(4) 0.6956(4) 0.4226(2) 0.0320(11) Uani 1 1 d .
C13 C 0.8151(4) 0.7779(4) 0.4595(3) 0.0403(13) Uani 1 1 d .
C14 C 0.6921(5) 1.0509(4) 0.6212(2) 0.0378(12) Uani 1 1 d .
C15 C 0.7144(4) 0.4516(4) 0.3075(2) 0.0305(10) Uani 1 1 d .
C16 C 0.9040(5) 0.7172(6) 0.4976(3) 0.0556(17) Uani 1 1 d .
H14A H 0.9509 0.6875 0.4704 0.067 Uiso 1 1 calc R
H14B H 0.9403 0.7754 0.5228 0.067 Uiso 1 1 calc R
C17 C 0.8767(5) 0.6212(6) 0.5365(3) 0.0600(17) Uani 1 1 d .
H15A H 0.8451 0.5592 0.5119 0.072 Uiso 1 1 calc R
H15B H 0.8279 0.6483 0.5632 0.072 Uiso 1 1 calc R
C18 C 0.9729(6) 0.5744(8) 0.5743(3) 0.095(3) Uani 1 1 d .
H16A H 0.9540 0.5117 0.5994 0.142 Uiso 1 1 calc R
H16B H 1.0034 0.6355 0.5992 0.142 Uiso 1 1 calc R
H16C H 1.0208 0.5468 0.5479 0.142 Uiso 1 1 calc R
C19 C 0.8573(7) 0.8664(6) 0.4163(4) 0.095(3) Uani 1 1 d D
H19A H 0.9026 0.8211 0.3937 0.114 Uiso 1 1 calc R
H19B H 0.7992 0.8854 0.3878 0.114 Uiso 1 1 calc R
C20 C 0.9086(19) 0.9733(10) 0.4267(8) 0.57(4) Uani 1 1 d D
H20A H 0.9781 0.9587 0.4437 0.684 Uiso 1 1 calc R
H20B H 0.8748 1.0182 0.4558 0.684 Uiso 1 1 calc R
C21 C 0.9101(12) 1.0426(9) 0.3689(5) 0.177(7) Uani 1 1 d .
H21A H 0.8733 1.1138 0.3723 0.266 Uiso 1 1 calc R
H21B H 0.8786 0.9981 0.3357 0.266 Uiso 1 1 calc R
H21C H 0.9794 1.0596 0.3621 0.266 Uiso 1 1 calc R
C22 C 0.6066(4) 0.1136(5) 0.2949(3) 0.0422(13) Uani 1 1 d .
H29 H 0.5947 0.1714 0.3225 0.051 Uiso 1 1 calc R
C23 C 0.5802(4) 0.0019(5) 0.2996(3) 0.0478(14) Uani 1 1 d .
H30 H 0.5459 -0.0311 0.3299 0.057 Uiso 1 1 calc R
C24 C 0.6565(4) 0.0275(4) 0.2188(2) 0.0373(12) Uani 1 1 d .
H31 H 0.6849 0.0123 0.1830 0.045 Uiso 1 1 calc R
C25 C 1.4066(4) 0.3233(4) 0.2646(3) 0.0531(16) Uani 1 1 d .
H28A H 1.4723 0.3177 0.2882 0.064 Uiso 1 1 calc R
H28B H 1.4106 0.2791 0.2279 0.064 Uiso 1 1 calc R
C26 C 1.3262(4) 0.2693(5) 0.3000(3) 0.0474(14) Uani 1 1 d .
H27A H 1.3223 0.3136 0.3367 0.057 Uiso 1 1 calc R
H27B H 1.3473 0.1911 0.3115 0.057 Uiso 1 1 calc R
C27 C 1.2204(4) 0.2642(4) 0.2658(2) 0.0367(12) Uani 1 1 d .
H26A H 1.1975 0.3426 0.2559 0.044 Uiso 1 1 calc R
H26B H 1.2243 0.2224 0.2283 0.044 Uiso 1 1 calc R
C28 C 1.1435(4) 0.2055(5) 0.3014(2) 0.0395(12) Uani 1 1 d .
H25A H 1.1697 0.1302 0.3150 0.047 Uiso 1 1 calc R
H25B H 1.1342 0.2518 0.3368 0.047 Uiso 1 1 calc R
C29 C 0.9236(4) 0.1220(5) 0.2029(3) 0.0495(15) Uani 1 1 d .
H23 H 0.8872 0.0753 0.1744 0.059 Uiso 1 1 calc R
C30 C 1.0207(4) 0.1037(5) 0.2261(3) 0.0455(14) Uani 1 1 d .
H24 H 1.0630 0.0434 0.2164 0.055 Uiso 1 1 calc R
C31 C 0.9630(4) 0.2582(4) 0.2658(2) 0.0351(11) Uani 1 1 d .
H22 H 0.9601 0.3246 0.2893 0.042 Uiso 1 1 calc R
C32 C 0.7491(6) 0.3000(6) 0.5654(3) 0.0583(17) Uani 1 1 d .
H33 H 0.7979 0.2415 0.5707 0.070 Uiso 1 1 calc R
C33 C 0.6374(5) 0.4160(7) 0.4985(3) 0.077(2) Uani 1 1 d .
H32A H 0.6189 0.4233 0.4559 0.115 Uiso 1 1 calc R
H32B H 0.6653 0.4882 0.5140 0.115 Uiso 1 1 calc R
H32C H 0.5781 0.3969 0.5182 0.115 Uiso 1 1 calc R
C34 C 0.7405(9) 0.2630(9) 0.4580(4) 0.122(4) Uani 1 1 d .
H34A H 0.7054 0.2955 0.4221 0.183 Uiso 1 1 calc R
H34B H 0.7220 0.1828 0.4613 0.183 Uiso 1 1 calc R
H34C H 0.8128 0.2691 0.4561 0.183 Uiso 1 1 calc R
N1 N 0.6132(3) -0.0538(4) 0.2514(2) 0.0400(11) Uani 1 1 d .
N2 N 0.6539(3) 0.1302(3) 0.24338(19) 0.0346(9) Uani 1 1 d .
N3 N 0.8869(3) 0.2208(3) 0.2282(2) 0.0367(10) Uani 1 1 d .
N4 N 1.0449(3) 0.1899(3) 0.26633(19) 0.0352(10) Uani 1 1 d .
N5 N 0.7127(5) 0.3252(5) 0.5094(2) 0.0610(15) Uani 1 1 d .
O1 O 0.6188(3) 1.1094(3) 0.63643(17) 0.0479(10) Uani 1 1 d .
O2 O 0.7814(3) 1.0643(3) 0.64587(17) 0.0468(10) Uani 1 1 d .
O3 O 0.8045(3) 0.4302(3) 0.30070(19) 0.0506(10) Uani 1 1 d .
O4 O 0.6414(3) 0.3976(3) 0.28057(18) 0.0500(10) Uani 1 1 d .
O5 O 0.7242(4) 0.3469(4) 0.6106(2) 0.0647(12) Uani 1 1 d .
Cd1 Cd 0.72882(3) 0.29621(3) 0.213369(16) 0.02984(13) 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'
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
C12 C1 C2 119.3(5) . .
C12 C1 H6 120.3 . .
C2 C1 H6 120.3 . .
C1 C2 C3 120.2(4) . .
C1 C2 C15 120.3(4) . .
C3 C2 C15 119.5(4) . .
C4 C3 C2 120.8(5) . .
C4 C3 H2 119.6 . .
C2 C3 H2 119.6 . .
C3 C4 C11 118.9(5) . .
C3 C4 H3 120.6 . .
C11 C4 H3 120.6 . .
C10 C5 C6 119.1(5) . .
C10 C5 H8 120.4 . .
C6 C5 H8 120.4 . .
C5 C6 C7 120.7(5) . .
C5 C6 H9 119.6 . .
C7 C6 H9 119.6 . .
C6 C7 C8 120.1(5) . .
C6 C7 C14 120.0(5) . .
C8 C7 C14 119.8(5) . .
C9 C8 C7 119.1(5) . .
C9 C8 H11 120.5 . .
C7 C8 H11 120.5 . .
C8 C9 C10 120.0(5) . .
C8 C9 C13 129.6(5) . .
C10 C9 C13 110.3(4) . .
C5 C10 C9 121.0(5) . .
C5 C10 C11 130.4(5) . .
C9 C10 C11 108.5(4) . .
C4 C11 C12 121.3(4) . .
C4 C11 C10 130.6(5) . .
C12 C11 C10 108.1(4) . .
C1 C12 C11 119.3(5) . .
C1 C12 C13 129.5(5) . .
C11 C12 C13 111.1(4) . .
C12 C13 C19 108.1(5) . .
C12 C13 C16 113.9(4) . .
C19 C13 C16 110.0(6) . .
C12 C13 C9 101.1(4) . .
C19 C13 C9 110.4(5) . .
C16 C13 C9 113.0(5) . .
O1 C14 O2 121.9(5) . .
O1 C14 C7 119.6(5) . .
O2 C14 C7 118.5(5) . .
O1 C14 Cd1 62.0(3) . 4_576
O2 C14 Cd1 60.0(3) . 4_576
C7 C14 Cd1 177.6(4) . 4_576
O3 C15 O4 123.0(5) . .
O3 C15 C2 119.0(4) . .
O4 C15 C2 118.0(4) . .
C17 C16 C13 116.6(5) . .
C17 C16 H14A 108.1 . .
C13 C16 H14A 108.1 . .
C17 C16 H14B 108.1 . .
C13 C16 H14B 108.1 . .
H14A C16 H14B 107.3 . .
C16 C17 C18 110.4(6) . .
C16 C17 H15A 109.6 . .
C18 C17 H15A 109.6 . .
C16 C17 H15B 109.6 . .
C18 C17 H15B 109.6 . .
H15A C17 H15B 108.1 . .
C17 C18 H16A 109.5 . .
C17 C18 H16B 109.5 . .
H16A C18 H16B 109.5 . .
C17 C18 H16C 109.5 . .
H16A C18 H16C 109.5 . .
H16B C18 H16C 109.5 . .
C20 C19 C13 131.9(10) . .
C20 C19 H19A 104.3 . .
C13 C19 H19A 104.3 . .
C20 C19 H19B 104.3 . .
C13 C19 H19B 104.3 . .
H19A C19 H19B 105.6 . .
C19 C20 C21 111.3(17) . .
C19 C20 H20A 109.4 . .
C21 C20 H20A 109.4 . .
C19 C20 H20B 109.4 . .
C21 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 N2 110.0(5) . .
C23 C22 H29 125.0 . .
N2 C22 H29 125.0 . .
C22 C23 N1 106.6(5) . .
C22 C23 H30 126.7 . .
N1 C23 H30 126.7 . .
N2 C24 N1 111.8(5) . .
N2 C24 H31 124.1 . .
N1 C24 H31 124.1 . .
N1 C25 C26 113.8(4) 2_755 .
N1 C25 H28A 108.8 2_755 .
C26 C25 H28A 108.8 . .
N1 C25 H28B 108.8 2_755 .
C26 C25 H28B 108.8 . .
H28A C25 H28B 107.7 . .
C25 C26 C27 114.1(5) . .
C25 C26 H27A 108.7 . .
C27 C26 H27A 108.7 . .
C25 C26 H27B 108.7 . .
C27 C26 H27B 108.7 . .
H27A C26 H27B 107.6 . .
C28 C27 C26 112.6(5) . .
C28 C27 H26A 109.1 . .
C26 C27 H26A 109.1 . .
C28 C27 H26B 109.1 . .
C26 C27 H26B 109.1 . .
H26A C27 H26B 107.8 . .
N4 C28 C27 112.4(4) . .
N4 C28 H25A 109.1 . .
C27 C28 H25A 109.1 . .
N4 C28 H25B 109.1 . .
C27 C28 H25B 109.1 . .
H25A C28 H25B 107.8 . .
C30 C29 N3 109.2(5) . .
C30 C29 H23 125.4 . .
N3 C29 H23 125.4 . .
C29 C30 N4 107.0(5) . .
C29 C30 H24 126.5 . .
N4 C30 H24 126.5 . .
N3 C31 N4 112.3(4) . .
N3 C31 H22 123.9 . .
N4 C31 H22 123.9 . .
O5 C32 N5 125.5(7) . .
O5 C32 H33 117.2 . .
N5 C32 H33 117.2 . .
N5 C33 H32A 109.5 . .
N5 C33 H32B 109.5 . .
H32A C33 H32B 109.5 . .
N5 C33 H32C 109.5 . .
H32A C33 H32C 109.5 . .
H32B C33 H32C 109.5 . .
N5 C34 H34A 109.5 . .
N5 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N5 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C24 N1 C23 106.6(4) . .
C24 N1 C25 127.6(5) . 2_745
C23 N1 C25 125.5(5) . 2_745
C24 N2 C22 105.0(4) . .
C24 N2 Cd1 127.2(3) . .
C22 N2 Cd1 127.4(3) . .
C31 N3 C29 104.7(4) . .
C31 N3 Cd1 127.2(3) . .
C29 N3 Cd1 128.0(4) . .
C31 N4 C30 106.7(4) . .
C31 N4 C28 127.5(4) . .
C30 N4 C28 125.8(4) . .
C32 N5 C34 123.3(7) . .
C32 N5 C33 119.7(6) . .
C34 N5 C33 116.9(7) . .
C14 O1 Cd1 90.6(3) . 4_576
C14 O2 Cd1 92.4(3) . 4_576
C15 O3 Cd1 84.8(3) . .
C15 O4 Cd1 98.9(3) . .
N3 Cd1 N2 93.13(14) . .
N3 Cd1 O4 128.06(15) . .
N2 Cd1 O4 88.57(15) . .
N3 Cd1 O2 91.78(15) . 4_575
N2 Cd1 O2 157.38(14) . 4_575
O4 Cd1 O2 105.60(15) . 4_575
N3 Cd1 O1 140.04(14) . 4_575
N2 Cd1 O1 109.97(14) . 4_575
O4 Cd1 O1 85.96(14) . 4_575
O2 Cd1 O1 55.05(13) 4_575 4_575
N3 Cd1 O3 80.65(13) . .
N2 Cd1 O3 114.95(14) . .
O4 Cd1 O3 52.49(12) . .
O2 Cd1 O3 87.64(13) 4_575 .
O1 Cd1 O3 115.27(13) 4_575 .
N3 Cd1 C14 117.09(17) . 4_575
N2 Cd1 C14 135.68(16) . 4_575
O4 Cd1 C14 95.79(15) . 4_575
O2 Cd1 C14 27.62(15) 4_575 4_575
O1 Cd1 C14 27.44(15) 4_575 4_575
O3 Cd1 C14 102.05(14) . 4_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C12 1.389(7) .
C1 C2 1.396(7) .
C1 H6 0.9300 .
C2 C3 1.401(7) .
C2 C15 1.517(6) .
C3 C4 1.381(7) .
C3 H2 0.9300 .
C4 C11 1.380(7) .
C4 H3 0.9300 .
C5 C10 1.379(7) .
C5 C6 1.382(7) .
C5 H8 0.9300 .
C6 C7 1.385(7) .
C6 H9 0.9300 .
C7 C8 1.410(7) .
C7 C14 1.504(7) .
C8 C9 1.375(7) .
C8 H11 0.9300 .
C9 C10 1.401(7) .
C9 C13 1.546(7) .
C10 C11 1.473(7) .
C11 C12 1.413(7) .
C12 C13 1.507(7) .
C13 C19 1.544(9) .
C13 C16 1.544(8) .
C14 O1 1.251(6) .
C14 O2 1.259(6) .
C14 Cd1 2.714(5) 4_576
C15 O3 1.237(6) .
C15 O4 1.250(6) .
C16 C17 1.472(9) .
C16 H14A 0.9700 .
C16 H14B 0.9700 .
C17 C18 1.548(9) .
C17 H15A 0.9700 .
C17 H15B 0.9700 .
C18 H16A 0.9600 .
C18 H16B 0.9600 .
C18 H16C 0.9600 .
C19 C20 1.412(17) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.519(17) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.339(8) .
C22 N2 1.373(7) .
C22 H29 0.9300 .
C23 N1 1.359(7) .
C23 H30 0.9300 .
C24 N2 1.306(6) .
C24 N1 1.346(6) .
C24 H31 0.9300 .
C25 N1 1.476(7) 2_755
C25 C26 1.515(8) .
C25 H28A 0.9700 .
C25 H28B 0.9700 .
C26 C27 1.522(7) .
C26 H27A 0.9700 .
C26 H27B 0.9700 .
C27 C28 1.508(7) .
C27 H26A 0.9700 .
C27 H26B 0.9700 .
C28 N4 1.460(6) .
C28 H25A 0.9700 .
C28 H25B 0.9700 .
C29 C30 1.348(8) .
C29 N3 1.379(6) .
C29 H23 0.9300 .
C30 N4 1.354(6) .
C30 H24 0.9300 .
C31 N3 1.314(6) .
C31 N4 1.335(6) .
C31 H22 0.9300 .
C32 O5 1.215(7) .
C32 N5 1.326(8) .
C32 H33 0.9300 .
C33 N5 1.446(9) .
C33 H32A 0.9600 .
C33 H32B 0.9600 .
C33 H32C 0.9600 .
C34 N5 1.429(9) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
N1 C25 1.476(7) 2_745
N2 Cd1 2.282(4) .
N3 Cd1 2.251(4) .
O1 Cd1 2.395(4) 4_576
O2 Cd1 2.352(4) 4_576
O3 Cd1 2.605(4) .
O4 Cd1 2.297(4) .
Cd1 O2 2.352(4) 4_575
Cd1 O1 2.395(4) 4_575
Cd1 C14 2.714(5) 4_575
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C12 C1 C2 C3 2.5(7) . .
C12 C1 C2 C15 -178.5(4) . .
C1 C2 C3 C4 -3.5(7) . .
C15 C2 C3 C4 177.6(4) . .
C2 C3 C4 C11 0.4(8) . .
C10 C5 C6 C7 -0.2(8) . .
C5 C6 C7 C8 -0.6(8) . .
C5 C6 C7 C14 178.2(5) . .
C6 C7 C8 C9 0.6(7) . .
C14 C7 C8 C9 -178.3(4) . .
C7 C8 C9 C10 0.3(7) . .
C7 C8 C9 C13 177.5(5) . .
C6 C5 C10 C9 1.0(8) . .
C6 C5 C10 C11 177.8(5) . .
C8 C9 C10 C5 -1.1(8) . .
C13 C9 C10 C5 -178.8(5) . .
C8 C9 C10 C11 -178.4(5) . .
C13 C9 C10 C11 3.8(6) . .
C3 C4 C11 C12 3.6(8) . .
C3 C4 C11 C10 -175.5(5) . .
C5 C10 C11 C4 4.3(9) . .
C9 C10 C11 C4 -178.7(5) . .
C5 C10 C11 C12 -174.8(5) . .
C9 C10 C11 C12 2.2(6) . .
C2 C1 C12 C11 1.4(7) . .
C2 C1 C12 C13 -175.8(5) . .
C4 C11 C12 C1 -4.5(7) . .
C10 C11 C12 C1 174.7(4) . .
C4 C11 C12 C13 173.2(5) . .
C10 C11 C12 C13 -7.6(6) . .
C1 C12 C13 C19 70.7(7) . .
C11 C12 C13 C19 -106.7(5) . .
C1 C12 C13 C16 -51.9(7) . .
C11 C12 C13 C16 130.8(5) . .
C1 C12 C13 C9 -173.4(5) . .
C11 C12 C13 C9 9.3(5) . .
C8 C9 C13 C12 174.7(5) . .
C10 C9 C13 C12 -7.8(5) . .
C8 C9 C13 C19 -71.0(8) . .
C10 C9 C13 C19 106.4(6) . .
C8 C9 C13 C16 52.6(7) . .
C10 C9 C13 C16 -129.9(5) . .
C6 C7 C14 O1 -13.9(7) . .
C8 C7 C14 O1 165.0(5) . .
C6 C7 C14 O2 166.5(5) . .
C8 C7 C14 O2 -14.6(7) . .
C6 C7 C14 Cd1 116(10) . 4_576
C8 C7 C14 Cd1 -66(10) . 4_576
C1 C2 C15 O3 -2.1(7) . .
C3 C2 C15 O3 176.9(5) . .
C1 C2 C15 O4 178.3(5) . .
C3 C2 C15 O4 -2.7(7) . .
C12 C13 C16 C17 -52.1(7) . .
C19 C13 C16 C17 -173.6(5) . .
C9 C13 C16 C17 62.5(6) . .
C13 C16 C17 C18 -176.7(5) . .
C12 C13 C19 C20 166.0(15) . .
C16 C13 C19 C20 -69.1(16) . .
C9 C13 C19 C20 56.3(17) . .
C13 C19 C20 C21 -165.2(10) . .
N2 C22 C23 N1 1.5(7) . .
N1 C25 C26 C27 63.0(7) 2_755 .
C25 C26 C27 C28 177.6(5) . .
C26 C27 C28 N4 -174.0(4) . .
N3 C29 C30 N4 0.6(7) . .
N2 C24 N1 C23 0.6(6) . .
N2 C24 N1 C25 173.9(5) . 2_745
C22 C23 N1 C24 -1.3(6) . .
C22 C23 N1 C25 -174.8(5) . 2_745
N1 C24 N2 C22 0.4(6) . .
N1 C24 N2 Cd1 173.6(3) . .
C23 C22 N2 C24 -1.2(6) . .
C23 C22 N2 Cd1 -174.4(4) . .
N4 C31 N3 C29 -0.3(6) . .
N4 C31 N3 Cd1 176.2(3) . .
C30 C29 N3 C31 -0.2(7) . .
C30 C29 N3 Cd1 -176.7(4) . .
N3 C31 N4 C30 0.7(6) . .
N3 C31 N4 C28 178.7(5) . .
C29 C30 N4 C31 -0.8(6) . .
C29 C30 N4 C28 -178.8(5) . .
C27 C28 N4 C31 -96.6(6) . .
C27 C28 N4 C30 81.1(6) . .
O5 C32 N5 C34 -176.5(8) . .
O5 C32 N5 C33 0.5(11) . .
O2 C14 O1 Cd1 -2.5(5) . 4_576
C7 C14 O1 Cd1 177.9(4) . 4_576
O1 C14 O2 Cd1 2.6(5) . 4_576
C7 C14 O2 Cd1 -177.8(4) . 4_576
O4 C15 O3 Cd1 8.8(5) . .
C2 C15 O3 Cd1 -170.7(4) . .
O3 C15 O4 Cd1 -10.1(6) . .
C2 C15 O4 Cd1 169.5(3) . .
C31 N3 Cd1 N2 -118.5(4) . .
C29 N3 Cd1 N2 57.3(5) . .
C31 N3 Cd1 O4 -27.9(5) . .
C29 N3 Cd1 O4 147.9(4) . .
C31 N3 Cd1 O2 83.6(4) . 4_575
C29 N3 Cd1 O2 -100.6(5) . 4_575
C31 N3 Cd1 O1 114.8(4) . 4_575
C29 N3 Cd1 O1 -69.4(5) . 4_575
C31 N3 Cd1 O3 -3.7(4) . .
C29 N3 Cd1 O3 172.1(5) . .
C31 N3 Cd1 C14 95.1(4) . 4_575
C29 N3 Cd1 C14 -89.1(5) . 4_575
C24 N2 Cd1 N3 -61.2(4) . .
C22 N2 Cd1 N3 110.6(4) . .
C24 N2 Cd1 O4 170.8(4) . .
C22 N2 Cd1 O4 -17.4(4) . .
C24 N2 Cd1 O2 41.0(6) . 4_575
C22 N2 Cd1 O2 -147.2(4) . 4_575
C24 N2 Cd1 O1 85.6(4) . 4_575
C22 N2 Cd1 O1 -102.6(4) . 4_575
C24 N2 Cd1 O3 -142.3(4) . .
C22 N2 Cd1 O3 29.5(5) . .
C24 N2 Cd1 C14 74.0(5) . 4_575
C22 N2 Cd1 C14 -114.2(4) . 4_575
C15 O4 Cd1 N3 35.7(4) . .
C15 O4 Cd1 N2 128.5(3) . .
C15 O4 Cd1 O2 -69.4(3) . 4_575
C15 O4 Cd1 O1 -121.4(3) . 4_575
C15 O4 Cd1 O3 5.1(3) . .
C15 O4 Cd1 C14 -95.7(3) . 4_575
C15 O3 Cd1 N3 -161.1(3) . .
C15 O3 Cd1 N2 -72.0(3) . .
C15 O3 Cd1 O4 -5.1(3) . .
C15 O3 Cd1 O2 106.7(3) . 4_575
C15 O3 Cd1 O1 57.5(3) . 4_575
C15 O3 Cd1 C14 83.0(3) . 4_575
