#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:54:03 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180239 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/25/7112531.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_7112531
loop_
_publ_author_name
'Zhu, Qilong'
'Shen, Chaojun'
'Tan, Chunhong'
'Sheng, Tianlu'
'Hu, Shengmin'
'Wu, Xintao'
_publ_section_title
;
 Bright blue emissions with temperature-dependent quantum yields from
 microporous metal-organic frameworks.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              531
_journal_page_last               533
_journal_paper_doi               10.1039/c1cc15138j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C29 H33 Cd N7 O8'
_chemical_formula_weight         719.77
_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                 108.881(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.943(4)
_cell_length_b                   12.329(3)
_cell_length_c                   23.867(5)
_cell_measurement_reflns_used    8690
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1473
_cell_volume                     3603.6(16)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27237
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1117P)²+4.6836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                6911
_reflns_number_total             7817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15138j.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7112531
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
Cd1 Cd 0.25767(2) 0.48046(2) -0.236148(12) 0.03760(13) Uani 1 1 d .
O1 O 0.1838(2) 0.3169(2) -0.21732(15) 0.0522(7) Uani 1 1 d .
O2 O 0.2854(2) 0.3050(2) -0.27600(14) 0.0504(7) Uani 1 1 d .
O3 O 0.1003(3) 0.0140(2) 0.17176(15) 0.0514(8) Uani 1 1 d .
O4 O 0.2496(2) -0.0768(3) 0.17902(13) 0.0510(7) Uani 1 1 d .
O5 O 0.5691(3) -0.5807(4) 0.18904(16) 0.0730(11) Uani 1 1 d .
O6 O 0.6011(3) -0.4309(3) 0.15020(18) 0.0759(11) Uani 1 1 d .
N1 N 0.1523(3) -0.2685(2) -0.25765(15) 0.0449(8) Uani 1 1 d .
H1A H 0.2077 -0.2941 -0.2656 0.054 Uiso 1 1 d R
N2 N 0.1716(2) -0.4056(2) -0.18775(14) 0.0366(6) Uani 1 1 d .
N3 N 0.0693(3) -0.2446(2) -0.18734(15) 0.0428(7) Uani 1 1 d .
N4 N 0.0841(3) -0.3812(2) -0.11410(14) 0.0396(7) Uani 1 1 d .
N5 N -0.0205(3) -0.2266(3) -0.12075(15) 0.0486(8) Uani 1 1 d .
H5C H -0.0383 -0.1637 -0.1365 0.058 Uiso 1 1 d R
N6 N 0.1840(3) -0.5339(3) -0.11548(17) 0.0483(8) Uani 1 1 d .
H6C H 0.2220 -0.5713 -0.1321 0.058 Uiso 1 1 d R
C1 C 0.1306(3) -0.3066(3) -0.20942(17) 0.0372(7) Uani 1 1 d .
C2 C 0.0468(3) -0.2867(3) -0.14116(16) 0.0373(7) Uani 1 1 d .
C3 C 0.1455(3) -0.4375(3) -0.13936(16) 0.0356(7) Uani 1 1 d .
C4 C 0.0838(4) -0.1851(3) -0.29692(19) 0.0469(9) Uani 1 1 d .
H4A H 0.0106 -0.1897 -0.2945 0.056 Uiso 1 1 calc R
H4B H 0.0794 -0.2013 -0.3374 0.056 Uiso 1 1 calc R
C5 C -0.0644(4) -0.2592(4) -0.0751(2) 0.0546(11) Uani 1 1 d .
H5A H -0.0569 -0.3372 -0.0699 0.066 Uiso 1 1 calc R
H5B H -0.1417 -0.2421 -0.0877 0.066 Uiso 1 1 calc R
C6 C 0.1686(4) -0.5787(4) -0.06314(18) 0.0503(10) Uani 1 1 d .
H6A H 0.1550 -0.6559 -0.0689 0.060 Uiso 1 1 calc R
H6B H 0.1045 -0.5459 -0.0576 0.060 Uiso 1 1 calc R
C7 C 0.2234(3) 0.2624(3) -0.2500(2) 0.0448(9) Uani 1 1 d .
C8 C 0.1529(3) -0.0504(3) 0.15079(17) 0.0407(8) Uani 1 1 d .
C9 C 0.5438(4) -0.5129(4) 0.1480(2) 0.0534(11) Uani 1 1 d .
C10 C 0.1248(3) -0.0700(3) -0.28273(17) 0.0407(8) Uani 1 1 d .
C11 C 0.1877(4) -0.0218(3) -0.3131(2) 0.0458(9) Uani 1 1 d .
H11A H 0.2070 -0.0614 -0.3414 0.055 Uiso 1 1 calc R
C12 C 0.2222(3) 0.0851(3) -0.3016(2) 0.0473(9) Uani 1 1 d .
H12A H 0.2647 0.1164 -0.3221 0.057 Uiso 1 1 calc R
C13 C 0.1939(3) 0.1451(3) -0.26004(19) 0.0415(8) Uani 1 1 d .
C14 C 0.1305(4) 0.0970(3) -0.2295(2) 0.0496(10) Uani 1 1 d .
H14A H 0.1114 0.1366 -0.2012 0.059 Uiso 1 1 calc R
C15 C 0.0957(4) -0.0096(3) -0.2412(2) 0.0495(10) Uani 1 1 d .
H15A H 0.0526 -0.0407 -0.2210 0.059 Uiso 1 1 calc R
C16 C -0.0085(3) -0.2046(4) -0.01620(19) 0.0471(9) Uani 1 1 d .
C17 C -0.0649(3) -0.1355(3) 0.0092(2) 0.0485(9) Uani 1 1 d .
H17A H -0.1387 -0.1224 -0.0100 0.058 Uiso 1 1 calc R
C18 C -0.0133(3) -0.0859(3) 0.06227(19) 0.0474(9) Uani 1 1 d .
H18A H -0.0527 -0.0405 0.0789 0.057 Uiso 1 1 calc R
C19 C 0.0974(3) -0.1027(3) 0.09161(17) 0.0403(8) Uani 1 1 d .
C20 C 0.1543(4) -0.1706(5) 0.0663(2) 0.0647(14) Uani 1 1 d .
H20A H 0.2283 -0.1828 0.0854 0.078 Uiso 1 1 calc R
C21 C 0.1022(4) -0.2207(5) 0.0127(2) 0.0736(17) Uani 1 1 d .
H21A H 0.1417 -0.2656 -0.0042 0.088 Uiso 1 1 calc R
C22 C 0.2653(3) -0.5613(3) -0.00782(19) 0.0484(9) Uani 1 1 d .
C23 C 0.3202(6) -0.4646(5) 0.0047(3) 0.096(3) Uani 1 1 d .
H23A H 0.2961 -0.4069 -0.0213 0.116 Uiso 1 1 calc R
C24 C 0.4088(6) -0.4497(5) 0.0540(3) 0.095(2) Uani 1 1 d .
H24A H 0.4449 -0.3834 0.0600 0.115 Uiso 1 1 calc R
C25 C 0.4450(4) -0.5302(4) 0.0943(2) 0.0514(10) Uani 1 1 d .
C26 C 0.3903(4) -0.6282(4) 0.0840(2) 0.0611(12) Uani 1 1 d .
H26A H 0.4127 -0.6843 0.1113 0.073 Uiso 1 1 calc R
C27 C 0.3022(4) -0.6426(4) 0.0332(2) 0.0595(12) Uani 1 1 d .
H27A H 0.2668 -0.7093 0.0265 0.071 Uiso 1 1 calc R
N7 N 0.4939(3) 0.2289(4) -0.2469(2) 0.0766(14) Uani 1 1 d .
H7A H 0.4253 0.2530 -0.2643 0.092 Uiso 1 1 calc R
H7B H 0.5088 0.1805 -0.2715 0.092 Uiso 1 1 calc R
C29 C 0.5007(6) 0.1746(9) -0.1908(4) 0.121(3) Uani 1 1 d .
H29A H 0.4495 0.1157 -0.1985 0.181 Uiso 1 1 calc R
H29B H 0.4839 0.2257 -0.1646 0.181 Uiso 1 1 calc R
H29C H 0.5733 0.1471 -0.1726 0.181 Uiso 1 1 calc R
O1W O 0.3657(8) -0.8920(7) 0.1228(5) 0.194(4) Uani 1 1 d .
O2W O 0.3698(10) -0.1060(12) -0.0362(11) 0.448(14) Uani 1 1 d .
C28 C 0.5693(6) 0.3198(7) -0.2383(5) 0.134(4) Uani 1 1 d .
H28A H 0.5621 0.3525 -0.2758 0.201 Uiso 1 1 calc R
H28B H 0.6428 0.2943 -0.2205 0.201 Uiso 1 1 calc R
H28C H 0.5527 0.3725 -0.2128 0.201 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
N2 Cd1 O4 103.37(11) 1_565 4_565
N2 Cd1 O1 97.73(10) 1_565 .
O4 Cd1 O1 134.74(11) 4_565 .
N2 Cd1 O6 94.96(13) 1_565 3_655
O4 Cd1 O6 134.36(13) 4_565 3_655
O1 Cd1 O6 81.86(13) . 3_655
N2 Cd1 O2 152.54(10) 1_565 .
O4 Cd1 O2 94.85(11) 4_565 .
O1 Cd1 O2 55.24(10) . .
O6 Cd1 O2 86.47(12) 3_655 .
N2 Cd1 O3 92.04(11) 1_565 4_565
O4 Cd1 O3 54.36(10) 4_565 4_565
O1 Cd1 O3 85.65(11) . 4_565
O6 Cd1 O3 166.39(11) 3_655 4_565
O2 Cd1 O3 81.97(11) . 4_565
N2 Cd1 O5 88.97(13) 1_565 3_655
O4 Cd1 O5 85.39(11) 4_565 3_655
O1 Cd1 O5 134.97(12) . 3_655
O6 Cd1 O5 53.16(13) 3_655 3_655
O2 Cd1 O5 113.11(13) . 3_655
O3 Cd1 O5 138.81(11) 4_565 3_655
N2 Cd1 C7 124.89(12) 1_565 .
O4 Cd1 C7 116.04(12) 4_565 .
O1 Cd1 C7 27.40(12) . .
O6 Cd1 C7 84.21(12) 3_655 .
O2 Cd1 C7 27.86(11) . .
O3 Cd1 C7 82.21(11) 4_565 .
O5 Cd1 C7 129.18(13) 3_655 .
N2 Cd1 C8 97.79(11) 1_565 4_565
O4 Cd1 C8 27.22(11) 4_565 4_565
O1 Cd1 C8 110.99(12) . 4_565
O6 Cd1 C8 160.36(14) 3_655 4_565
O2 Cd1 C8 89.04(11) . 4_565
O3 Cd1 C8 27.17(11) 4_565 4_565
O5 Cd1 C8 112.07(12) 3_655 4_565
C7 Cd1 C8 100.46(12) . 4_565
N2 Cd1 C9 90.65(13) 1_565 3_655
O4 Cd1 C9 110.91(13) 4_565 3_655
O1 Cd1 C9 108.37(14) . 3_655
O6 Cd1 C9 26.52(14) 3_655 3_655
O2 Cd1 C9 101.95(12) . 3_655
O3 Cd1 C9 165.23(13) 4_565 3_655
O5 Cd1 C9 26.73(13) 3_655 3_655
C7 Cd1 C9 107.98(13) . 3_655
C8 Cd1 C9 138.08(14) 4_565 3_655
C7 O1 Cd1 93.9(2) . .
C7 O2 Cd1 88.9(2) . .
C8 O3 Cd1 88.5(2) . 4_566
C8 O4 Cd1 95.2(2) . 4_566
C9 O5 Cd1 89.5(3) . 3_655
C9 O6 Cd1 96.3(3) . 3_655
C1 N1 C4 122.3(3) . .
C1 N1 H1A 118.5 . .
C4 N1 H1A 119.1 . .
C1 N2 C3 114.0(3) . .
C1 N2 Cd1 122.9(2) . 1_545
C3 N2 Cd1 122.6(2) . 1_545
C1 N3 C2 114.9(3) . .
C3 N4 C2 114.0(3) . .
C2 N5 C5 125.4(4) . .
C2 N5 H5C 116.8 . .
C5 N5 H5C 117.9 . .
C3 N6 C6 124.9(4) . .
C3 N6 H6C 117.8 . .
C6 N6 H6C 117.2 . .
N3 C1 N1 116.8(3) . .
N3 C1 N2 125.0(3) . .
N1 C1 N2 118.1(3) . .
N3 C2 N4 126.5(3) . .
N3 C2 N5 115.0(3) . .
N4 C2 N5 118.4(3) . .
N4 C3 N6 117.5(3) . .
N4 C3 N2 125.4(3) . .
N6 C3 N2 117.1(3) . .
N1 C4 C10 114.6(3) . .
N1 C4 H4A 108.6 . .
C10 C4 H4A 108.6 . .
N1 C4 H4B 108.6 . .
C10 C4 H4B 108.6 . .
H4A C4 H4B 107.6 . .
N5 C5 C16 113.0(4) . .
N5 C5 H5A 109.0 . .
C16 C5 H5A 109.0 . .
N5 C5 H5B 109.0 . .
C16 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
N6 C6 C22 113.3(4) . .
N6 C6 H6A 108.9 . .
C22 C6 H6A 108.9 . .
N6 C6 H6B 108.9 . .
C22 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
O1 C7 O2 121.9(4) . .
O1 C7 C13 118.8(4) . .
O2 C7 C13 119.3(4) . .
O1 C7 Cd1 58.72(19) . .
O2 C7 Cd1 63.2(2) . .
C13 C7 Cd1 174.8(3) . .
O3 C8 O4 121.8(4) . .
O3 C8 C19 119.4(4) . .
O4 C8 C19 118.8(3) . .
O3 C8 Cd1 64.3(2) . 4_566
O4 C8 Cd1 57.6(2) . 4_566
C19 C8 Cd1 173.0(3) . 4_566
O6 C9 O5 120.7(4) . .
O6 C9 C25 118.7(5) . .
O5 C9 C25 120.6(4) . .
O6 C9 Cd1 57.2(2) . 3_655
O5 C9 Cd1 63.8(3) . 3_655
C25 C9 Cd1 172.0(4) . 3_655
C15 C10 C11 119.1(3) . .
C15 C10 C4 120.5(4) . .
C11 C10 C4 120.4(4) . .
C10 C11 C12 120.5(4) . .
C10 C11 H11A 119.8 . .
C12 C11 H11A 119.8 . .
C13 C12 C11 120.5(4) . .
C13 C12 H12A 119.7 . .
C11 C12 H12A 119.7 . .
C12 C13 C14 119.1(3) . .
C12 C13 C7 121.3(4) . .
C14 C13 C7 119.4(4) . .
C13 C14 C15 120.4(4) . .
C13 C14 H14A 119.8 . .
C15 C14 H14A 119.8 . .
C10 C15 C14 120.4(4) . .
C10 C15 H15A 119.8 . .
C14 C15 H15A 119.8 . .
C17 C16 C21 118.5(4) . .
C17 C16 C5 121.3(4) . .
C21 C16 C5 120.2(4) . .
C18 C17 C16 120.7(4) . .
C18 C17 H17A 119.6 . .
C16 C17 H17A 119.6 . .
C17 C18 C19 120.9(4) . .
C17 C18 H18A 119.5 . .
C19 C18 H18A 119.5 . .
C20 C19 C18 118.6(4) . .
C20 C19 C8 120.7(4) . .
C18 C19 C8 120.6(3) . .
C21 C20 C19 120.5(4) . .
C21 C20 H20A 119.8 . .
C19 C20 H20A 119.8 . .
C20 C21 C16 120.7(4) . .
C20 C21 H21A 119.6 . .
C16 C21 H21A 119.6 . .
C23 C22 C27 116.3(4) . .
C23 C22 C6 122.6(4) . .
C27 C22 C6 121.2(4) . .
C24 C23 C22 122.5(5) . .
C24 C23 H23A 118.7 . .
C22 C23 H23A 118.7 . .
C23 C24 C25 121.0(5) . .
C23 C24 H24A 119.5 . .
C25 C24 H24A 119.5 . .
C24 C25 C26 118.3(5) . .
C24 C25 C9 120.3(4) . .
C26 C25 C9 121.3(4) . .
C25 C26 C27 119.9(4) . .
C25 C26 H26A 120.1 . .
C27 C26 H26A 120.1 . .
C22 C27 C26 122.0(4) . .
C22 C27 H27A 119.0 . .
C26 C27 H27A 119.0 . .
C29 N7 C28 112.3(7) . .
C29 N7 H7A 109.1 . .
C28 N7 H7A 109.1 . .
C29 N7 H7B 109.1 . .
C28 N7 H7B 109.1 . .
H7A N7 H7B 107.9 . .
N7 C29 H29A 109.5 . .
N7 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N7 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N7 C28 H28A 109.5 . .
N7 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N7 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.320(3) 1_565
Cd1 O4 2.320(3) 4_565
Cd1 O1 2.336(3) .
Cd1 O6 2.345(3) 3_655
Cd1 O2 2.436(3) .
Cd1 O3 2.467(3) 4_565
Cd1 O5 2.488(4) 3_655
Cd1 C7 2.727(4) .
Cd1 C8 2.738(4) 4_565
Cd1 C9 2.773(5) 3_655
O1 C7 1.258(5) .
O2 C7 1.275(5) .
O3 C8 1.250(5) .
O3 Cd1 2.467(3) 4_566
O4 C8 1.257(5) .
O4 Cd1 2.320(3) 4_566
O5 C9 1.247(6) .
O5 Cd1 2.488(4) 3_655
O6 C9 1.245(6) .
O6 Cd1 2.345(3) 3_655
N1 C1 1.354(5) .
N1 C4 1.477(5) .
N1 H1A 0.8601 .
N2 C1 1.364(4) .
N2 C3 1.362(5) .
N2 Cd1 2.320(3) 1_545
N3 C1 1.328(5) .
N3 C2 1.333(5) .
N4 C3 1.338(5) .
N4 C2 1.343(5) .
N5 C2 1.349(5) .
N5 C5 1.441(6) .
N5 H5C 0.8600 .
N6 C3 1.342(5) .
N6 C6 1.437(6) .
N6 H6C 0.8600 .
C4 C10 1.515(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C16 1.514(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C22 1.512(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C13 1.496(5) .
C8 C19 1.507(6) .
C8 Cd1 2.738(4) 4_566
C9 C25 1.505(7) .
C9 Cd1 2.773(5) 3_655
C10 C15 1.384(6) .
C10 C11 1.387(6) .
C11 C12 1.391(6) .
C11 H11A 0.9300 .
C12 C13 1.378(6) .
C12 H12A 0.9300 .
C13 C14 1.393(6) .
C14 C15 1.389(5) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C17 1.382(6) .
C16 C21 1.389(6) .
C17 C18 1.370(6) .
C17 H17A 0.9300 .
C18 C19 1.391(6) .
C18 H18A 0.9300 .
C19 C20 1.377(6) .
C20 C21 1.384(7) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.371(7) .
C22 C27 1.374(6) .
C23 C24 1.363(8) .
C23 H23A 0.9300 .
C24 C25 1.355(7) .
C24 H24A 0.9300 .
C25 C26 1.382(7) .
C26 C27 1.382(7) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
N7 C29 1.475(9) .
N7 C28 1.456(9) .
N7 H7A 0.9000 .
N7 H7B 0.9000 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 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
N2 Cd1 O1 C7 172.9(2) 1_565
O4 Cd1 O1 C7 55.4(3) 4_565
O6 Cd1 O1 C7 -93.1(3) 3_655
O2 Cd1 O1 C7 -1.8(2) .
O3 Cd1 O1 C7 81.5(3) 4_565
O5 Cd1 O1 C7 -90.8(3) 3_655
C8 Cd1 O1 C7 71.5(3) 4_565
C9 Cd1 O1 C7 -93.8(3) 3_655
N2 Cd1 O2 C7 -9.7(4) 1_565
O4 Cd1 O2 C7 -141.5(2) 4_565
O1 Cd1 O2 C7 1.8(2) .
O6 Cd1 O2 C7 84.3(3) 3_655
O3 Cd1 O2 C7 -88.5(2) 4_565
O5 Cd1 O2 C7 131.5(2) 3_655
C8 Cd1 O2 C7 -114.8(2) 4_565
C9 Cd1 O2 C7 105.9(3) 3_655
C2 N3 C1 N1 177.8(3) .
C2 N3 C1 N2 -1.2(5) .
C4 N1 C1 N3 -21.1(5) .
C4 N1 C1 N2 157.9(3) .
C3 N2 C1 N3 -0.8(5) .
Cd1 N2 C1 N3 171.3(3) 1_545
C3 N2 C1 N1 -179.8(3) .
Cd1 N2 C1 N1 -7.7(5) 1_545
C1 N3 C2 N4 3.4(6) .
C1 N3 C2 N5 -176.4(3) .
C3 N4 C2 N3 -3.1(5) .
C3 N4 C2 N5 176.7(3) .
C5 N5 C2 N3 174.1(4) .
C5 N5 C2 N4 -5.8(6) .
C2 N4 C3 N6 -178.7(3) .
C2 N4 C3 N2 0.7(5) .
C6 N6 C3 N4 -3.2(6) .
C6 N6 C3 N2 177.4(4) .
C1 N2 C3 N4 1.1(5) .
Cd1 N2 C3 N4 -171.0(3) 1_545
C1 N2 C3 N6 -179.5(3) .
Cd1 N2 C3 N6 8.4(4) 1_545
C1 N1 C4 C10 95.0(5) .
C2 N5 C5 C16 104.1(5) .
C3 N6 C6 C22 -98.2(5) .
Cd1 O1 C7 O2 3.3(4) .
Cd1 O1 C7 C13 -174.7(3) .
Cd1 O2 C7 O1 -3.1(4) .
Cd1 O2 C7 C13 174.9(3) .
N2 Cd1 C7 O1 -8.5(3) 1_565
O4 Cd1 C7 O1 -139.4(2) 4_565
O6 Cd1 C7 O1 83.5(3) 3_655
O2 Cd1 C7 O1 176.9(4) .
O3 Cd1 C7 O1 -95.6(3) 4_565
O5 Cd1 C7 O1 114.1(3) 3_655
C8 Cd1 C7 O1 -115.8(3) 4_565
C9 Cd1 C7 O1 95.4(3) 3_655
N2 Cd1 C7 O2 174.6(2) 1_565
O4 Cd1 C7 O2 43.7(3) 4_565
O1 Cd1 C7 O2 -176.9(4) .
O6 Cd1 C7 O2 -93.4(3) 3_655
O3 Cd1 C7 O2 87.5(2) 4_565
O5 Cd1 C7 O2 -62.7(3) 3_655
C8 Cd1 C7 O2 67.3(2) 4_565
C9 Cd1 C7 O2 -81.5(3) 3_655
Cd1 O3 C8 O4 -3.3(4) 4_566
Cd1 O3 C8 C19 173.3(3) 4_566
Cd1 O4 C8 O3 3.5(4) 4_566
Cd1 O4 C8 C19 -173.1(3) 4_566
Cd1 O6 C9 O5 6.5(5) 3_655
Cd1 O6 C9 C25 -172.0(4) 3_655
Cd1 O5 C9 O6 -6.1(5) 3_655
Cd1 O5 C9 C25 172.4(4) 3_655
N1 C4 C10 C15 -86.7(5) .
N1 C4 C10 C11 96.3(5) .
C15 C10 C11 C12 0.7(7) .
C4 C10 C11 C12 177.8(4) .
C10 C11 C12 C13 -0.3(7) .
C11 C12 C13 C14 0.2(6) .
C11 C12 C13 C7 -175.7(4) .
O1 C7 C13 C12 170.9(4) .
O2 C7 C13 C12 -7.2(6) .
O1 C7 C13 C14 -5.0(6) .
O2 C7 C13 C14 177.0(4) .
C12 C13 C14 C15 -0.5(6) .
C7 C13 C14 C15 175.5(4) .
C11 C10 C15 C14 -1.0(7) .
C4 C10 C15 C14 -178.0(4) .
C13 C14 C15 C10 0.9(7) .
N5 C5 C16 C17 116.4(5) .
N5 C5 C16 C21 -61.6(6) .
C21 C16 C17 C18 -1.5(7) .
C5 C16 C17 C18 -179.6(4) .
C16 C17 C18 C19 0.9(7) .
C17 C18 C19 C20 -0.2(7) .
C17 C18 C19 C8 -178.3(4) .
O3 C8 C19 C20 177.4(4) .
O4 C8 C19 C20 -5.9(6) .
O3 C8 C19 C18 -4.5(6) .
O4 C8 C19 C18 172.2(4) .
C18 C19 C20 C21 0.1(8) .
C8 C19 C20 C21 178.3(5) .
C19 C20 C21 C16 -0.8(10) .
C17 C16 C21 C20 1.5(9) .
C5 C16 C21 C20 179.5(5) .
N6 C6 C22 C23 43.1(7) .
N6 C6 C22 C27 -137.6(5) .
C27 C22 C23 C24 2.1(12) .
C6 C22 C23 C24 -178.6(7) .
C22 C23 C24 C25 -2.1(14) .
C23 C24 C25 C26 0.4(12) .
C23 C24 C25 C9 179.2(7) .
O6 C9 C25 C24 -11.1(8) .
O5 C9 C25 C24 170.4(6) .
O6 C9 C25 C26 167.7(5) .
O5 C9 C25 C26 -10.8(8) .
C24 C25 C26 C27 1.1(9) .
C9 C25 C26 C27 -177.7(5) .
C23 C22 C27 C26 -0.6(9) .
C6 C22 C27 C26 -179.9(5) .
C25 C26 C27 C22 -1.0(8) .
