#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:52:31 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180360 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/29/7202988.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_7202988
loop_
_publ_author_name
'Du, Miao'
'Li, Cheng-Peng'
'Zhao, Xiao-Jun'
'Yu, Qian'
_publ_section_title
;
 Interplay of coordinative and supramolecular interactions in
 engineering unusual crystalline architectures of low-dimensional
 metal--pamoate complexes under co-ligand intervention
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1011
_journal_paper_doi               10.1039/b707853f
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C36 H30 Cd N3 O7.5'
_chemical_formula_weight         737.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 94.8190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7420(9)
_cell_length_b                   9.3890(5)
_cell_length_c                   22.7454(13)
_cell_measurement_reflns_used    5296
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.35
_cell_volume                     3349.9(3)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEX II 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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17565
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.856850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Pale-Yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5889
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0280
_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)+(0.0383P)²+1.4947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                4830
_reflns_number_total             5889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707853f.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7202988
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.375977(12) 0.29110(2) 0.426929(8) 0.03926(8) Uani 1 1 d . . .
O1 O 0.33665(12) 0.4076(2) 0.33288(8) 0.0564(5) Uani 1 1 d . . .
O2 O 0.46596(12) 0.4416(2) 0.37324(7) 0.0480(5) Uani 1 1 d . . .
O3 O 0.58182(10) 0.5429(2) 0.31525(7) 0.0457(4) Uani 1 1 d . . .
H3 H 0.5606 0.4997 0.3417 0.069 Uiso 1 1 calc R . .
O4 O 0.72496(13) 0.76188(18) 0.12073(9) 0.0512(5) Uani 1 1 d . . .
H4 H 0.7482 0.7888 0.0918 0.077 Uiso 1 1 calc R . .
O5 O 0.80847(13) 0.7482(2) 0.03040(9) 0.0539(5) Uani 1 1 d . . .
O6 O 0.82724(12) 0.5431(2) -0.01305(8) 0.0496(5) Uani 1 1 d . . .
O7 O 0.24922(14) 0.1747(2) 0.40157(10) 0.0653(6) Uani 1 1 d . . .
N1 N 0.50310(14) 0.2321(2) 0.48156(9) 0.0396(5) Uani 1 1 d . . .
N2 N 0.44087(15) 0.1010(2) 0.38113(9) 0.0463(5) Uani 1 1 d . . .
N3 N 0.10579(19) 0.1979(4) 0.39150(15) 0.0835(9) Uani 1 1 d . . .
C1 C 0.41063(17) 0.4534(3) 0.32989(11) 0.0412(6) Uani 1 1 d . . .
C2 C 0.43565(15) 0.5217(3) 0.27450(10) 0.0368(6) Uani 1 1 d . . .
C3 C 0.52263(15) 0.5600(3) 0.26896(10) 0.0334(5) Uani 1 1 d . . .
C4 C 0.54880(14) 0.6116(3) 0.21688(10) 0.0330(5) Uani 1 1 d . . .
C5 C 0.48718(15) 0.6367(3) 0.16887(10) 0.0408(6) Uani 1 1 d . . .
C6 C 0.5079(2) 0.6973(3) 0.11451(13) 0.0585(8) Uani 1 1 d . . .
H6 H 0.5635 0.7262 0.1100 0.070 Uiso 1 1 calc R . .
C7 C 0.4465(2) 0.7131(5) 0.06896(15) 0.0830(12) Uani 1 1 d . . .
H7 H 0.4614 0.7508 0.0334 0.100 Uiso 1 1 calc R . .
C8 C 0.3617(2) 0.6741(5) 0.07429(16) 0.0950(15) Uani 1 1 d . . .
H8 H 0.3211 0.6858 0.0425 0.114 Uiso 1 1 calc R . .
C9 C 0.3388(2) 0.6193(5) 0.12565(13) 0.0777(11) Uani 1 1 d . . .
H9 H 0.2823 0.5940 0.1290 0.093 Uiso 1 1 calc R . .
C10 C 0.39991(17) 0.6000(3) 0.17447(11) 0.0513(7) Uani 1 1 d . . .
C11 C 0.37757(16) 0.5415(3) 0.22743(11) 0.0483(7) Uani 1 1 d . . .
H11 H 0.3212 0.5153 0.2307 0.058 Uiso 1 1 calc R . .
C12 C 0.64333(15) 0.6388(3) 0.21216(10) 0.0360(5) Uani 1 1 d . . .
H12A H 0.6510 0.7388 0.2032 0.043 Uiso 1 1 calc R . .
H12B H 0.6736 0.6203 0.2503 0.043 Uiso 1 1 calc R . .
C13 C 0.68396(14) 0.5507(3) 0.16609(10) 0.0318(5) Uani 1 1 d . . .
C14 C 0.72320(14) 0.6177(3) 0.12178(10) 0.0335(5) Uani 1 1 d . . .
C15 C 0.76033(14) 0.5394(3) 0.07670(10) 0.0330(5) Uani 1 1 d . . .
C16 C 0.80170(15) 0.6142(3) 0.02864(11) 0.0400(6) Uani 1 1 d . . .
C17 C 0.75758(15) 0.3945(3) 0.07796(10) 0.0379(6) Uani 1 1 d . . .
H17 H 0.7815 0.3433 0.0485 0.046 Uiso 1 1 calc R . .
C18 C 0.71963(16) 0.3202(3) 0.12246(11) 0.0399(6) Uani 1 1 d . . .
C19 C 0.7164(2) 0.1693(3) 0.12393(14) 0.0579(8) Uani 1 1 d . . .
H19 H 0.7387 0.1177 0.0939 0.069 Uiso 1 1 calc R . .
C20 C 0.6820(2) 0.0987(3) 0.16786(15) 0.0679(9) Uani 1 1 d . . .
H20 H 0.6793 -0.0003 0.1675 0.082 Uiso 1 1 calc R . .
C21 C 0.6504(2) 0.1757(3) 0.21382(14) 0.0589(8) Uani 1 1 d . . .
H21 H 0.6283 0.1270 0.2447 0.071 Uiso 1 1 calc R . .
C22 C 0.65127(17) 0.3203(3) 0.21437(12) 0.0430(6) Uani 1 1 d . . .
H22 H 0.6301 0.3686 0.2457 0.052 Uiso 1 1 calc R . .
C23 C 0.68393(14) 0.3990(3) 0.16810(10) 0.0342(5) Uani 1 1 d . . .
C24 C 0.52985(18) 0.2934(3) 0.53274(11) 0.0465(7) Uani 1 1 d . . .
H24 H 0.4973 0.3668 0.5467 0.056 Uiso 1 1 calc R . .
C25 C 0.6027(2) 0.2538(3) 0.56570(13) 0.0532(7) Uani 1 1 d . . .
H25 H 0.6202 0.3012 0.6006 0.064 Uiso 1 1 calc R . .
C26 C 0.64931(18) 0.1432(3) 0.54629(13) 0.0526(7) Uani 1 1 d . . .
H26 H 0.6982 0.1122 0.5684 0.063 Uiso 1 1 calc R . .
C27 C 0.62328(17) 0.0781(3) 0.49370(12) 0.0466(7) Uani 1 1 d . . .
H27 H 0.6544 0.0027 0.4799 0.056 Uiso 1 1 calc R . .
C28 C 0.55016(16) 0.1260(3) 0.46148(11) 0.0383(6) Uani 1 1 d . . .
C29 C 0.51872(17) 0.0617(3) 0.40385(11) 0.0419(6) Uani 1 1 d . . .
C30 C 0.5675(2) -0.0356(3) 0.37502(14) 0.0594(8) Uani 1 1 d . . .
H30 H 0.6218 -0.0605 0.3911 0.071 Uiso 1 1 calc R . .
C31 C 0.5350(3) -0.0937(4) 0.32319(15) 0.0695(9) Uani 1 1 d . . .
H31 H 0.5673 -0.1579 0.3033 0.083 Uiso 1 1 calc R . .
C32 C 0.4547(3) -0.0576(4) 0.30016(14) 0.0732(10) Uani 1 1 d . . .
H32 H 0.4310 -0.0985 0.2653 0.088 Uiso 1 1 calc R . .
C33 C 0.4098(2) 0.0415(3) 0.33032(13) 0.0625(8) Uani 1 1 d . . .
H33 H 0.3557 0.0679 0.3146 0.075 Uiso 1 1 calc R . .
C34 C 0.1816(3) 0.2340(4) 0.40803(19) 0.0805(11) Uani 1 1 d . . .
H34 H 0.1866 0.3198 0.4284 0.097 Uiso 1 1 calc R . .
C35 C 0.0949(5) 0.0866(9) 0.3483(4) 0.245(5) Uani 1 1 d U . .
H35A H 0.1472 0.0727 0.3303 0.368 Uiso 1 1 calc R . .
H35B H 0.0506 0.1128 0.3187 0.368 Uiso 1 1 calc R . .
H35C H 0.0794 -0.0001 0.3671 0.368 Uiso 1 1 calc R . .
C36 C 0.0293(3) 0.2786(6) 0.4011(3) 0.136(2) Uani 1 1 d U . .
H36A H 0.0439 0.3569 0.4272 0.204 Uiso 1 1 calc R . .
H36B H -0.0108 0.2179 0.4184 0.204 Uiso 1 1 calc R . .
H36C H 0.0044 0.3144 0.3640 0.204 Uiso 1 1 calc R . .
O8 O 0.2500 0.2153(4) 0.2500 0.1163(17) Uani 1 2 d SU . .
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
_geom_angle_publ_flag
O6 Cd1 O7 98.50(8) 4_566 . ?
O6 Cd1 N1 99.34(7) 4_566 . ?
O7 Cd1 N1 134.96(8) . . ?
O6 Cd1 N2 168.86(7) 4_566 . ?
O7 Cd1 N2 85.89(8) . . ?
N1 Cd1 N2 70.69(7) . . ?
O6 Cd1 O2 98.46(7) 4_566 . ?
O7 Cd1 O2 133.29(7) . . ?
N1 Cd1 O2 83.95(7) . . ?
N2 Cd1 O2 85.66(7) . . ?
O6 Cd1 O1 98.50(7) 4_566 . ?
O7 Cd1 O1 80.94(7) . . ?
N1 Cd1 O1 135.89(7) . . ?
N2 Cd1 O1 92.28(7) . . ?
O2 Cd1 O1 53.65(6) . . ?
C1 O1 Cd1 91.89(16) . . ?
C1 O2 Cd1 92.92(15) . . ?
C3 O3 H3 109.5 . . ?
C14 O4 H4 109.5 . . ?
C16 O6 Cd1 103.81(17) . 4_665 ?
C34 O7 Cd1 119.9(2) . . ?
C24 N1 C28 118.3(2) . . ?
C24 N1 Cd1 123.79(18) . . ?
C28 N1 Cd1 117.89(17) . . ?
C33 N2 C29 118.2(2) . . ?
C33 N2 Cd1 124.1(2) . . ?
C29 N2 Cd1 117.18(16) . . ?
C34 N3 C35 117.0(4) . . ?
C34 N3 C36 126.0(4) . . ?
C35 N3 C36 115.4(4) . . ?
O1 C1 O2 120.8(2) . . ?
O1 C1 C2 120.4(2) . . ?
O2 C1 C2 118.8(2) . . ?
C11 C2 C3 118.7(2) . . ?
C11 C2 C1 120.9(2) . . ?
C3 C2 C1 120.2(2) . . ?
O3 C3 C4 118.4(2) . . ?
O3 C3 C2 120.1(2) . . ?
C4 C3 C2 121.5(2) . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 C12 119.0(2) . . ?
C5 C4 C12 121.8(2) . . ?
C4 C5 C6 122.9(2) . . ?
C4 C5 C10 119.4(2) . . ?
C6 C5 C10 117.7(2) . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 121.7(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 C5 119.0(2) . . ?
C9 C10 C5 119.5(3) . . ?
C2 C11 C10 122.1(2) . . ?
C2 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C13 C12 C4 115.36(19) . . ?
C13 C12 H12A 108.4 . . ?
C4 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C4 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C23 118.8(2) . . ?
C14 C13 C12 119.8(2) . . ?
C23 C13 C12 121.4(2) . . ?
O4 C14 C13 118.7(2) . . ?
O4 C14 C15 119.5(2) . . ?
C13 C14 C15 121.8(2) . . ?
C17 C15 C14 118.9(2) . . ?
C17 C15 C16 120.1(2) . . ?
C14 C15 C16 120.9(2) . . ?
O6 C16 O5 121.5(2) . . ?
O6 C16 C15 119.4(2) . . ?
O5 C16 C15 119.1(2) . . ?
C15 C17 C18 121.9(2) . . ?
C15 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C19 122.1(2) . . ?
C17 C18 C23 119.0(2) . . ?
C19 C18 C23 118.9(2) . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C13 123.1(2) . . ?
C22 C23 C18 117.4(2) . . ?
C13 C23 C18 119.5(2) . . ?
N1 C24 C25 123.3(3) . . ?
N1 C24 H24 118.3 . . ?
C25 C24 H24 118.3 . . ?
C26 C25 C24 118.5(3) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 119.3(3) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
N1 C28 C27 121.2(2) . . ?
N1 C28 C29 116.6(2) . . ?
C27 C28 C29 122.2(2) . . ?
N2 C29 C30 121.5(3) . . ?
N2 C29 C28 116.9(2) . . ?
C30 C29 C28 121.6(3) . . ?
C31 C30 C29 119.3(3) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 118.0(3) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 H32 121.0 . . ?
N2 C33 C32 123.0(3) . . ?
N2 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
O7 C34 N3 130.7(4) . . ?
O7 C34 H34 114.7 . . ?
N3 C34 H34 114.7 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O6 2.2473(18) 4_566 ?
Cd1 O7 2.305(2) . ?
Cd1 N1 2.332(2) . ?
Cd1 N2 2.343(2) . ?
Cd1 O2 2.4053(18) . ?
Cd1 O1 2.4361(19) . ?
O1 C1 1.249(3) . ?
O2 C1 1.264(3) . ?
O3 C3 1.356(3) . ?
O3 H3 0.8200 . ?
O4 C14 1.355(3) . ?
O4 H4 0.8200 . ?
O5 C16 1.263(3) . ?
O6 C16 1.253(3) . ?
O6 Cd1 2.2473(18) 4_665 ?
O7 C34 1.221(4) . ?
N1 C24 1.335(3) . ?
N1 C28 1.344(3) . ?
N2 C33 1.339(4) . ?
N2 C29 1.341(3) . ?
N3 C34 1.267(4) . ?
N3 C35 1.434(7) . ?
N3 C36 1.454(6) . ?
C1 C2 1.496(3) . ?
C2 C11 1.361(3) . ?
C2 C3 1.431(3) . ?
C3 C4 1.375(3) . ?
C4 C5 1.418(3) . ?
C4 C12 1.522(3) . ?
C5 C6 1.423(4) . ?
C5 C10 1.433(4) . ?
C6 C7 1.364(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.400(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.353(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.419(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.395(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.518(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.377(3) . ?
C13 C23 1.425(3) . ?
C14 C15 1.426(3) . ?
C15 C17 1.362(3) . ?
C15 C16 1.494(3) . ?
C17 C18 1.403(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.419(4) . ?
C18 C23 1.428(3) . ?
C19 C20 1.350(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.358(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.417(3) . ?
C22 H22 0.9300 . ?
C24 C25 1.368(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.366(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.490(4) . ?
C29 C30 1.393(4) . ?
C30 C31 1.359(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.371(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.384(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Cd1 O1 C1 99.16(16) 4_566 . . . ?
O7 Cd1 O1 C1 -163.52(17) . . . . ?
N1 Cd1 O1 C1 -13.8(2) . . . . ?
N2 Cd1 O1 C1 -78.05(16) . . . . ?
O2 Cd1 O1 C1 4.87(15) . . . . ?
O6 Cd1 O2 C1 -99.17(15) 4_566 . . . ?
O7 Cd1 O2 C1 11.0(2) . . . . ?
N1 Cd1 O2 C1 162.25(16) . . . . ?
N2 Cd1 O2 C1 91.23(16) . . . . ?
O1 Cd1 O2 C1 -4.81(14) . . . . ?
O6 Cd1 O7 C34 19.5(3) 4_566 . . . ?
N1 Cd1 O7 C34 131.9(3) . . . . ?
N2 Cd1 O7 C34 -170.8(3) . . . . ?
O2 Cd1 O7 C34 -90.7(3) . . . . ?
O1 Cd1 O7 C34 -77.8(3) . . . . ?
O6 Cd1 N1 C24 -1.2(2) 4_566 . . . ?
O7 Cd1 N1 C24 -113.3(2) . . . . ?
N2 Cd1 N1 C24 -176.1(2) . . . . ?
O2 Cd1 N1 C24 96.4(2) . . . . ?
O1 Cd1 N1 C24 111.4(2) . . . . ?
O6 Cd1 N1 C28 175.82(17) 4_566 . . . ?
O7 Cd1 N1 C28 63.7(2) . . . . ?
N2 Cd1 N1 C28 0.95(17) . . . . ?
O2 Cd1 N1 C28 -86.56(17) . . . . ?
O1 Cd1 N1 C28 -71.5(2) . . . . ?
O6 Cd1 N2 C33 155.1(3) 4_566 . . . ?
O7 Cd1 N2 C33 41.4(2) . . . . ?
N1 Cd1 N2 C33 -177.7(3) . . . . ?
O2 Cd1 N2 C33 -92.6(2) . . . . ?
O1 Cd1 N2 C33 -39.3(2) . . . . ?
O6 Cd1 N2 C29 -33.1(5) 4_566 . . . ?
O7 Cd1 N2 C29 -146.77(19) . . . . ?
N1 Cd1 N2 C29 -5.88(17) . . . . ?
O2 Cd1 N2 C29 79.21(18) . . . . ?
O1 Cd1 N2 C29 132.49(18) . . . . ?
Cd1 O1 C1 O2 -8.7(3) . . . . ?
Cd1 O1 C1 C2 170.5(2) . . . . ?
Cd1 O2 C1 O1 8.8(3) . . . . ?
Cd1 O2 C1 C2 -170.4(2) . . . . ?
O1 C1 C2 C11 3.2(4) . . . . ?
O2 C1 C2 C11 -177.6(3) . . . . ?
O1 C1 C2 C3 -173.2(2) . . . . ?
O2 C1 C2 C3 6.0(4) . . . . ?
C11 C2 C3 O3 179.3(2) . . . . ?
C1 C2 C3 O3 -4.2(4) . . . . ?
C11 C2 C3 C4 -2.1(4) . . . . ?
C1 C2 C3 C4 174.4(2) . . . . ?
O3 C3 C4 C5 -177.0(2) . . . . ?
C2 C3 C4 C5 4.5(4) . . . . ?
O3 C3 C4 C12 3.6(3) . . . . ?
C2 C3 C4 C12 -174.9(2) . . . . ?
C3 C4 C5 C6 176.4(3) . . . . ?
C12 C4 C5 C6 -4.2(4) . . . . ?
C3 C4 C5 C10 -3.7(4) . . . . ?
C12 C4 C5 C10 175.7(2) . . . . ?
C4 C5 C6 C7 177.1(3) . . . . ?
C10 C5 C6 C7 -2.8(5) . . . . ?
C5 C6 C7 C8 1.5(6) . . . . ?
C6 C7 C8 C9 0.1(7) . . . . ?
C7 C8 C9 C10 -0.3(7) . . . . ?
C8 C9 C10 C11 -179.0(4) . . . . ?
C8 C9 C10 C5 -1.1(6) . . . . ?
C4 C5 C10 C11 0.7(4) . . . . ?
C6 C5 C10 C11 -179.5(3) . . . . ?
C4 C5 C10 C9 -177.3(3) . . . . ?
C6 C5 C10 C9 2.6(5) . . . . ?
C3 C2 C11 C10 -1.0(4) . . . . ?
C1 C2 C11 C10 -177.5(3) . . . . ?
C9 C10 C11 C2 179.6(3) . . . . ?
C5 C10 C11 C2 1.7(5) . . . . ?
C3 C4 C12 C13 117.9(2) . . . . ?
C5 C4 C12 C13 -61.5(3) . . . . ?
C4 C12 C13 C14 122.1(2) . . . . ?
C4 C12 C13 C23 -59.1(3) . . . . ?
C23 C13 C14 O4 -178.5(2) . . . . ?
C12 C13 C14 O4 0.4(3) . . . . ?
C23 C13 C14 C15 2.7(3) . . . . ?
C12 C13 C14 C15 -178.4(2) . . . . ?
O4 C14 C15 C17 -179.5(2) . . . . ?
C13 C14 C15 C17 -0.7(4) . . . . ?
O4 C14 C15 C16 0.5(3) . . . . ?
C13 C14 C15 C16 179.3(2) . . . . ?
Cd1 O6 C16 O5 -1.5(3) 4_665 . . . ?
Cd1 O6 C16 C15 177.02(17) 4_665 . . . ?
C17 C15 C16 O6 6.0(4) . . . . ?
C14 C15 C16 O6 -173.9(2) . . . . ?
C17 C15 C16 O5 -175.4(2) . . . . ?
C14 C15 C16 O5 4.6(3) . . . . ?
C14 C15 C17 C18 -0.3(4) . . . . ?
C16 C15 C17 C18 179.7(2) . . . . ?
C15 C17 C18 C19 179.9(3) . . . . ?
C15 C17 C18 C23 -0.8(4) . . . . ?
C17 C18 C19 C20 178.1(3) . . . . ?
C23 C18 C19 C20 -1.2(5) . . . . ?
C18 C19 C20 C21 -1.5(5) . . . . ?
C19 C20 C21 C22 2.0(5) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C21 C22 C23 C13 178.2(3) . . . . ?
C21 C22 C23 C18 -3.0(4) . . . . ?
C14 C13 C23 C22 174.9(2) . . . . ?
C12 C13 C23 C22 -3.9(4) . . . . ?
C14 C13 C23 C18 -3.8(3) . . . . ?
C12 C13 C23 C18 177.3(2) . . . . ?
C17 C18 C23 C22 -175.9(2) . . . . ?
C19 C18 C23 C22 3.4(4) . . . . ?
C17 C18 C23 C13 2.9(4) . . . . ?
C19 C18 C23 C13 -177.8(2) . . . . ?
C28 N1 C24 C25 0.1(4) . . . . ?
Cd1 N1 C24 C25 177.1(2) . . . . ?
N1 C24 C25 C26 -2.0(5) . . . . ?
C24 C25 C26 C27 2.0(4) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C24 N1 C28 C27 1.9(4) . . . . ?
Cd1 N1 C28 C27 -175.31(18) . . . . ?
C24 N1 C28 C29 -179.2(2) . . . . ?
Cd1 N1 C28 C29 3.6(3) . . . . ?
C26 C27 C28 N1 -1.9(4) . . . . ?
C26 C27 C28 C29 179.3(2) . . . . ?
C33 N2 C29 C30 1.7(4) . . . . ?
Cd1 N2 C29 C30 -170.6(2) . . . . ?
C33 N2 C29 C28 -177.9(2) . . . . ?
Cd1 N2 C29 C28 9.8(3) . . . . ?
N1 C28 C29 N2 -9.0(3) . . . . ?
C27 C28 C29 N2 169.9(2) . . . . ?
N1 C28 C29 C30 171.5(2) . . . . ?
C27 C28 C29 C30 -9.6(4) . . . . ?
N2 C29 C30 C31 -1.1(4) . . . . ?
C28 C29 C30 C31 178.4(3) . . . . ?
C29 C30 C31 C32 -0.7(5) . . . . ?
C30 C31 C32 C33 1.8(5) . . . . ?
C29 N2 C33 C32 -0.5(5) . . . . ?
Cd1 N2 C33 C32 171.2(2) . . . . ?
C31 C32 C33 N2 -1.2(5) . . . . ?
Cd1 O7 C34 N3 171.3(4) . . . . ?
C35 N3 C34 O7 -14.5(8) . . . . ?
C36 N3 C34 O7 -179.1(5) . . . . ?
