#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:25:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180428 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/97/7209763.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_7209763
loop_
_publ_author_name
'Wang, Wei'
'Kan, Wei-Qiu'
'Yang, Jin'
'Ma, Jian-Fang'
_publ_section_title
;
 A series of coordination polymers assembled from d10 metals and a new
 multidentate N-donor ligand: syntheses, structures, and photoluminescent
 properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3824
_journal_paper_doi               10.1039/c3ce40119g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C76 H78 Cd4 N18 O30'
_chemical_formula_sum            'C76 H78 Cd4 N18 O30'
_chemical_formula_weight         2173.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 116.446(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.6010(13)
_cell_length_b                   23.0580(8)
_cell_length_c                   17.3170(9)
_cell_measurement_reflns_used    5899
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1220
_cell_measurement_theta_min      3.1698
_cell_volume                     9152.6(9)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17898
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.8559
_exptl_absorpt_correction_T_min  0.8020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         8339
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0513
_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)+(0.0912P)²+20.0667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                6249
_reflns_number_total             8339
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40119g.txt
_cod_data_source_block           compound-7
_cod_original_cell_volume        9152.6(7)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               7209763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.752883(17) 0.745427(16) 0.60096(3) 0.03754(15) Uani 1 1 d .
Cd2 Cd 0.887513(19) 0.69216(2) 0.57540(3) 0.04990(17) Uani 1 1 d .
C1 C 0.4901(2) 0.3676(2) 0.3235(4) 0.0391(12) Uani 1 1 d .
C2 C 0.5471(2) 0.3641(2) 0.3326(4) 0.0398(13) Uani 1 1 d .
C3 C 0.5570(2) 0.3638(2) 0.2582(4) 0.0390(12) Uani 1 1 d .
C4 C 0.4805(3) 0.3741(3) 0.4030(4) 0.0478(14) Uani 1 1 d .
H4A H 0.4697 0.3366 0.4168 0.057 Uiso 1 1 calc R
H4B H 0.5171 0.3854 0.4508 0.057 Uiso 1 1 calc R
C5 C 0.4458(3) 0.4733(3) 0.3865(4) 0.0434(13) Uani 1 1 d .
C6 C 0.3996(3) 0.5101(3) 0.3729(4) 0.0523(16) Uani 1 1 d .
H6 H 0.3650 0.4949 0.3695 0.063 Uiso 1 1 calc R
C7 C 0.4046(3) 0.5685(3) 0.3645(4) 0.0542(16) Uani 1 1 d .
H7 H 0.3736 0.5926 0.3567 0.065 Uiso 1 1 calc R
C8 C 0.4549(3) 0.5923(3) 0.3672(4) 0.0513(15) Uani 1 1 d .
H8 H 0.4580 0.6319 0.3602 0.062 Uiso 1 1 calc R
C9 C 0.5005(3) 0.5551(3) 0.3808(4) 0.0436(13) Uani 1 1 d .
C10 C 0.4972(2) 0.4960(2) 0.3905(4) 0.0424(13) Uani 1 1 d .
H10 H 0.5286 0.4720 0.3995 0.051 Uiso 1 1 calc R
C11 C 0.5818(3) 0.6277(3) 0.4228(5) 0.0633(19) Uani 1 1 d .
H11 H 0.5697 0.6527 0.4538 0.076 Uiso 1 1 calc R
C12 C 0.5854(3) 0.5565(3) 0.3464(4) 0.0462(14) Uani 1 1 d .
H12 H 0.5766 0.5226 0.3139 0.055 Uiso 1 1 calc R
C13 C 0.5988(3) 0.3595(2) 0.4205(4) 0.0453(14) Uani 1 1 d .
H13A H 0.5876 0.3401 0.4605 0.054 Uiso 1 1 calc R
H13B H 0.6298 0.3372 0.4167 0.054 Uiso 1 1 calc R
C14 C 0.6734(2) 0.4246(2) 0.5161(4) 0.0406(13) Uani 1 1 d .
C15 C 0.7068(3) 0.3805(2) 0.5708(4) 0.0443(13) Uani 1 1 d .
H15 H 0.6926 0.3427 0.5632 0.053 Uiso 1 1 calc R
C16 C 0.7610(3) 0.3933(3) 0.6364(4) 0.0556(16) Uani 1 1 d .
H16 H 0.7833 0.3637 0.6725 0.067 Uiso 1 1 calc R
C17 C 0.7831(3) 0.4494(3) 0.6499(4) 0.0555(16) Uani 1 1 d .
H17 H 0.8198 0.4577 0.6942 0.067 Uiso 1 1 calc R
C18 C 0.7489(3) 0.4923(2) 0.5954(4) 0.0435(13) Uani 1 1 d .
C19 C 0.6952(3) 0.4803(2) 0.5289(4) 0.0436(13) Uani 1 1 d .
H19 H 0.6734 0.5100 0.4923 0.052 Uiso 1 1 calc R
C20 C 0.8228(3) 0.5692(3) 0.6136(5) 0.0663(19) Uani 1 1 d U
H20 H 0.8528 0.5450 0.6172 0.080 Uiso 1 1 calc R
C21 C 0.7407(3) 0.6008(3) 0.6018(4) 0.0492(15) Uani 1 1 d .
H21 H 0.7028 0.6024 0.5959 0.059 Uiso 1 1 calc R
C22 C 0.6198(2) 0.3630(2) 0.2690(4) 0.0432(13) Uani 1 1 d .
H22A H 0.6430 0.3348 0.3123 0.052 Uiso 1 1 calc R
H22B H 0.6203 0.3530 0.2149 0.052 Uiso 1 1 calc R
C23 C 0.6975(3) 0.4317(2) 0.3084(4) 0.0419(13) Uani 1 1 d .
C24 C 0.7364(3) 0.3927(3) 0.3028(4) 0.0532(16) Uani 1 1 d .
H24 H 0.7257 0.3542 0.2886 0.064 Uiso 1 1 calc R
C25 C 0.7922(3) 0.4117(3) 0.3188(5) 0.0585(17) Uani 1 1 d .
H25 H 0.8184 0.3855 0.3146 0.070 Uiso 1 1 calc R
C26 C 0.8092(3) 0.4686(3) 0.3406(4) 0.0563(16) Uani 1 1 d .
H26 H 0.8465 0.4808 0.3513 0.068 Uiso 1 1 calc R
C27 C 0.7690(3) 0.5072(2) 0.3459(4) 0.0449(13) Uani 1 1 d .
C28 C 0.7140(3) 0.4895(2) 0.3305(4) 0.0453(14) Uani 1 1 d .
H28 H 0.6878 0.5158 0.3346 0.054 Uiso 1 1 calc R
C29 C 0.8360(3) 0.5868(3) 0.4288(5) 0.0613(18) Uani 1 1 d .
H29 H 0.8698 0.5647 0.4551 0.074 Uiso 1 1 calc R
C30 C 0.7490(3) 0.6126(2) 0.3501(4) 0.0480(14) Uani 1 1 d .
H30 H 0.7098 0.6119 0.3103 0.058 Uiso 1 1 calc R
C31 C 0.9676(3) 0.7356(3) 0.4990(5) 0.0536(16) Uani 1 1 d .
C32 C 1.0299(2) 0.7328(2) 0.5132(4) 0.0424(13) Uani 1 1 d .
C33 C 1.0759(3) 0.7442(2) 0.5932(4) 0.0396(13) Uani 1 1 d .
H33 H 1.0682 0.7558 0.6386 0.048 Uiso 1 1 calc R
C34 C 1.1342(2) 0.7383(2) 0.6065(4) 0.0378(12) Uani 1 1 d .
C35 C 1.1437(3) 0.7205(3) 0.5373(4) 0.0491(14) Uani 1 1 d .
H35 H 1.1818 0.7152 0.5451 0.059 Uiso 1 1 calc R
C36 C 1.0986(3) 0.7105(4) 0.4581(4) 0.0625(18) Uani 1 1 d .
C37 C 1.0410(3) 0.7173(3) 0.4447(4) 0.0563(16) Uani 1 1 d .
H37 H 1.0103 0.7115 0.3902 0.068 Uiso 1 1 calc R
C38 C 1.1850(3) 0.7485(2) 0.6936(4) 0.0400(13) Uani 1 1 d .
N1 N 0.5535(2) 0.5779(2) 0.3839(3) 0.0443(11) Uani 1 1 d .
N2 N 0.6272(2) 0.6355(2) 0.4109(4) 0.0593(14) Uani 1 1 d .
N3 N 0.6305(2) 0.5896(2) 0.3615(3) 0.0529(13) Uani 1 1 d .
N4 N 0.7700(2) 0.55063(19) 0.6055(3) 0.0445(11) Uani 1 1 d .
N5 N 0.7721(2) 0.6455(2) 0.6075(3) 0.0498(12) Uani 1 1 d .
N6 N 0.8252(2) 0.6254(2) 0.6154(4) 0.0643(15) Uani 1 1 d U
N7 N 0.7849(2) 0.56637(19) 0.3711(3) 0.0449(11) Uani 1 1 d .
N8 N 0.8328(2) 0.6423(2) 0.4439(4) 0.0593(14) Uani 1 1 d .
N9 N 0.7763(2) 0.6585(2) 0.3927(3) 0.0455(11) Uani 1 1 d .
O1 O 0.43621(18) 0.41604(17) 0.3953(3) 0.0506(10) Uani 1 1 d .
O2 O 0.61863(17) 0.41748(16) 0.4498(3) 0.0481(10) Uani 1 1 d .
O1W O 0.68085(17) 0.71917(19) 0.6429(3) 0.0505(10) Uani 1 1 d .
H1A H 0.6897 0.7023 0.6905 0.076 Uiso 1 1 d R
H1B H 0.6500 0.7393 0.6314 0.076 Uiso 1 1 d R
O3 O 0.64203(18) 0.42011(16) 0.2952(3) 0.0531(11) Uani 1 1 d .
O2W O 0.9228(2) 0.7188(3) 0.7167(3) 0.0802(15) Uani 1 1 d U
O4 O 0.9285(2) 0.7326(3) 0.4252(4) 0.0869(17) Uani 1 1 d U
O5 O 0.9592(2) 0.7414(2) 0.5651(4) 0.0769(16) Uani 1 1 d .
O6 O 1.23470(18) 0.75209(18) 0.6977(3) 0.0503(10) Uani 1 1 d .
O5W O 0.2097(2) 0.7506(2) 0.4119(3) 0.0675(13) Uani 1 1 d .
O7 O 1.17402(19) 0.75163(19) 0.7584(3) 0.0529(11) Uani 1 1 d .
O6W O 0.8903(13) 0.6675(15) 0.2825(18) 0.113(9) Uani 0.25 1 d PU
O8 O 1.1095(3) 0.6952(3) 0.3899(4) 0.106(2) Uani 1 1 d U
O7W O 0.9122(15) 0.6097(17) 0.336(2) 0.150(17) Uani 0.25 1 d P
O9 O 0.81520(17) 0.75543(15) 0.5413(2) 0.0395(9) Uani 1 1 d .
O8W O 0.9922(17) 0.5592(17) 0.500(2) 0.146(12) Uani 0.25 1 d PU
O9W O 1.0233(12) 0.6435(13) 0.257(2) 0.119(9) Uani 0.25 1 d PU
O10W O 1.0000 0.8139(6) 0.7500 0.163(5) Uani 1 2 d S
O11W O 0.8864(8) 0.4620(7) 0.5585(10) 0.128(5) Uani 0.50 1 d P
O3W O 0.9439(6) 0.6121(7) 0.5929(8) 0.043(3) Uani 0.40 1 d PU
O4W O 0.9851(6) 0.5869(6) 0.6640(9) 0.044(3) Uani 0.27 1 d PU
O13W O 0.9817(11) 0.6235(11) 0.739(2) 0.042(7) Uani 0.13 1 d PU
O12W O 0.9448(12) 0.6080(11) 0.6261(16) 0.032(6) Uani 0.20 1 d PU
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
O9 Cd1 O9 82.18(15) . 7_666
O9 Cd1 O7 94.00(15) . 2_756
O9 Cd1 O7 175.35(13) 7_666 2_756
O9 Cd1 O1W 168.24(14) . .
O9 Cd1 O1W 90.23(13) 7_666 .
O7 Cd1 O1W 93.96(14) 2_756 .
O9 Cd1 N5 86.97(15) . .
O9 Cd1 N5 94.90(16) 7_666 .
O7 Cd1 N5 87.51(17) 2_756 .
O1W Cd1 N5 84.73(16) . .
O9 Cd1 N9 103.16(15) . 7_666
O9 Cd1 N9 87.32(15) 7_666 7_666
O7 Cd1 N9 90.99(16) 2_756 7_666
O1W Cd1 N9 85.35(16) . 7_666
N5 Cd1 N9 169.84(17) . 7_666
O9 Cd1 Cd1 41.45(10) . 7_666
O9 Cd1 Cd1 40.74(9) 7_666 7_666
O7 Cd1 Cd1 135.38(11) 2_756 7_666
O1W Cd1 Cd1 130.36(10) . 7_666
N5 Cd1 Cd1 91.28(13) . 7_666
N9 Cd1 Cd1 96.82(12) 7_666 7_666
O9 Cd2 O5 105.19(18) . .
O9 Cd2 O3W 166.2(4) . .
O5 Cd2 O3W 85.9(4) . .
O9 Cd2 O2W 89.59(17) . .
O5 Cd2 O2W 90.1(2) . .
O3W Cd2 O2W 98.7(3) . .
O9 Cd2 O12W 161.5(6) . .
O5 Cd2 O12W 92.9(7) . .
O3W Cd2 O12W 14.1(5) . .
O2W Cd2 O12W 86.5(6) . .
O9 Cd2 N8 89.86(16) . .
O5 Cd2 N8 109.0(2) . .
O3W Cd2 N8 78.7(3) . .
O2W Cd2 N8 160.4(2) . .
O12W Cd2 N8 87.8(7) . .
O9 Cd2 N6 85.38(15) . .
O5 Cd2 N6 167.0(2) . .
O3W Cd2 N6 84.9(4) . .
O2W Cd2 N6 82.3(2) . .
O12W Cd2 N6 76.1(6) . .
N8 Cd2 N6 78.1(2) . .
C3 C1 C2 120.0(5) 2_655 .
C3 C1 C4 120.8(5) 2_655 .
C2 C1 C4 119.2(5) . .
C1 C2 C3 119.8(5) . .
C1 C2 C13 121.4(5) . .
C3 C2 C13 118.7(5) . .
C1 C3 C2 119.7(5) 2_655 .
C1 C3 C22 120.7(5) 2_655 .
C2 C3 C22 119.5(5) . .
O1 C4 C1 114.9(5) . .
O1 C4 H4A 108.5 . .
C1 C4 H4A 108.5 . .
O1 C4 H4B 108.5 . .
C1 C4 H4B 108.5 . .
H4A C4 H4B 107.5 . .
O1 C5 C10 124.9(5) . .
O1 C5 C6 115.3(5) . .
C10 C5 C6 119.8(5) . .
C7 C6 C5 120.4(6) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C6 C7 C8 121.2(6) . .
C6 C7 H7 119.4 . .
C8 C7 H7 119.4 . .
C9 C8 C7 117.6(6) . .
C9 C8 H8 121.2 . .
C7 C8 H8 121.2 . .
C8 C9 C10 122.8(5) . .
C8 C9 N1 119.6(5) . .
C10 C9 N1 117.7(5) . .
C9 C10 C5 118.2(5) . .
C9 C10 H10 120.9 . .
C5 C10 H10 120.9 . .
N2 C11 N1 111.1(6) . .
N2 C11 H11 124.5 . .
N1 C11 H11 124.5 . .
N3 C12 N1 111.2(5) . .
N3 C12 H12 124.4 . .
N1 C12 H12 124.4 . .
O2 C13 C2 107.6(4) . .
O2 C13 H13A 110.2 . .
C2 C13 H13A 110.2 . .
O2 C13 H13B 110.2 . .
C2 C13 H13B 110.2 . .
H13A C13 H13B 108.5 . .
O2 C14 C19 115.9(5) . .
O2 C14 C15 124.9(5) . .
C19 C14 C15 119.2(5) . .
C16 C15 C14 119.5(5) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C15 C16 C17 121.5(6) . .
C15 C16 H16 119.2 . .
C17 C16 H16 119.2 . .
C18 C17 C16 117.8(6) . .
C18 C17 H17 121.1 . .
C16 C17 H17 121.1 . .
C19 C18 C17 121.6(5) . .
C19 C18 N4 118.3(5) . .
C17 C18 N4 120.0(5) . .
C18 C19 C14 120.4(5) . .
C18 C19 H19 119.8 . .
C14 C19 H19 119.8 . .
N6 C20 N4 110.5(6) . .
N6 C20 H20 124.7 . .
N4 C20 H20 124.7 . .
N5 C21 N4 111.5(5) . .
N5 C21 H21 124.3 . .
N4 C21 H21 124.3 . .
O3 C22 C3 106.0(4) . .
O3 C22 H22A 110.5 . .
C3 C22 H22A 110.5 . .
O3 C22 H22B 110.5 . .
C3 C22 H22B 110.5 . .
H22A C22 H22B 108.7 . .
O3 C23 C24 126.3(5) . .
O3 C23 C28 113.6(5) . .
C24 C23 C28 120.1(5) . .
C23 C24 C25 119.2(6) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
C26 C25 C24 121.5(6) . .
C26 C25 H25 119.2 . .
C24 C25 H25 119.2 . .
C25 C26 C27 118.1(6) . .
C25 C26 H26 121.0 . .
C27 C26 H26 121.0 . .
C28 C27 C26 121.4(5) . .
C28 C27 N7 117.9(5) . .
C26 C27 N7 120.6(5) . .
C27 C28 C23 119.7(5) . .
C27 C28 H28 120.2 . .
C23 C28 H28 120.2 . .
N8 C29 N7 111.5(6) . .
N8 C29 H29 124.3 . .
N7 C29 H29 124.3 . .
N9 C30 N7 111.2(5) . .
N9 C30 H30 124.4 . .
N7 C30 H30 124.4 . .
O4 C31 O5 124.1(6) . .
O4 C31 C32 118.9(6) . .
O5 C31 C32 116.9(6) . .
C37 C32 C33 119.8(5) . .
C37 C32 C31 118.6(6) . .
C33 C32 C31 121.5(6) . .
C32 C33 C34 120.8(5) . .
C32 C33 H33 119.6 . .
C34 C33 H33 119.6 . .
C35 C34 C33 117.9(5) . .
C35 C34 C38 120.3(5) . .
C33 C34 C38 121.8(5) . .
C36 C35 C34 121.5(5) . .
C36 C35 H35 119.3 . .
C34 C35 H35 119.3 . .
C35 C36 O8 120.1(6) . .
C35 C36 C37 120.6(6) . .
O8 C36 C37 119.3(6) . .
C32 C37 C36 119.4(6) . .
C32 C37 H37 120.3 . .
C36 C37 H37 120.3 . .
O6 C38 O7 124.4(6) . .
O6 C38 C34 118.2(5) . .
O7 C38 C34 117.4(5) . .
C12 N1 C11 104.1(5) . .
C12 N1 C9 128.1(5) . .
C11 N1 C9 127.7(5) . .
C11 N2 N3 107.5(5) . .
C12 N3 N2 106.1(5) . .
C20 N4 C21 103.7(5) . .
C20 N4 C18 127.7(5) . .
C21 N4 C18 128.4(5) . .
C21 N5 N6 107.0(5) . .
C21 N5 Cd1 132.4(4) . .
N6 N5 Cd1 120.5(4) . .
C20 N6 N5 107.3(5) . .
C20 N6 Cd2 129.1(5) . .
N5 N6 Cd2 118.8(4) . .
C29 N7 C30 104.3(5) . .
C29 N7 C27 128.0(5) . .
C30 N7 C27 127.2(5) . .
C29 N8 N9 106.2(5) . .
C29 N8 Cd2 126.9(5) . .
N9 N8 Cd2 119.3(4) . .
C30 N9 N8 106.9(5) . .
C30 N9 Cd1 133.6(4) . 7_666
N8 N9 Cd1 119.5(3) . 7_666
C5 O1 C4 118.9(4) . .
C14 O2 C13 118.3(4) . .
Cd1 O1W H1A 121.0 . .
Cd1 O1W H1B 123.9 . .
H1A O1W H1B 107.0 . .
C23 O3 C22 118.3(4) . .
C31 O5 Cd2 119.8(4) . .
C38 O7 Cd1 122.0(4) . 2_756
Cd2 O9 Cd1 118.99(16) . .
Cd2 O9 Cd1 115.08(15) . 7_666
Cd1 O9 Cd1 97.82(15) . 7_666
O12W O3W O4W 49(3) . .
O12W O3W Cd2 90(4) . .
O4W O3W Cd2 131.6(10) . .
O12W O4W O3W 24.0(14) . .
O12W O4W O13W 83(2) . .
O3W O4W O13W 102.4(15) . .
O12W O4W O13W 107(2) . 2_756
O3W O4W O13W 121.6(14) . 2_756
O13W O4W O13W 29.0(17) . 2_756
O13W O13W O4W 85(4) 2_756 .
O13W O13W O4W 66(4) 2_756 2_756
O4W O13W O4W 110.8(16) . 2_756
O13W O13W O12W 115(5) 2_756 .
O4W O13W O12W 36.0(12) . .
O4W O13W O12W 139.2(18) 2_756 .
O3W O12W O4W 107(4) . .
O3W O12W O13W 146(5) . .
O4W O12W O13W 61.4(17) . .
O3W O12W Cd2 76(4) . .
O4W O12W Cd2 152(2) . .
O13W O12W Cd2 100.5(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O9 2.266(4) .
Cd1 O9 2.298(4) 7_666
Cd1 O7 2.322(4) 2_756
Cd1 O1W 2.342(4) .
Cd1 N5 2.348(5) .
Cd1 N9 2.356(5) 7_666
Cd1 Cd1 3.4398(8) 7_666
Cd2 O9 2.221(4) .
Cd2 O5 2.232(5) .
Cd2 O3W 2.279(14) .
Cd2 O2W 2.283(5) .
Cd2 O12W 2.35(3) .
Cd2 N8 2.373(6) .
Cd2 N6 2.526(6) .
C1 C3 1.395(8) 2_655
C1 C2 1.396(8) .
C1 C4 1.510(8) .
C2 C3 1.421(8) .
C2 C13 1.512(8) .
C3 C1 1.395(8) 2_655
C3 C22 1.533(8) .
C4 O1 1.450(7) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O1 1.365(7) .
C5 C10 1.387(8) .
C5 C6 1.388(9) .
C6 C7 1.367(9) .
C6 H6 0.9300 .
C7 C8 1.381(9) .
C7 H7 0.9300 .
C8 C9 1.380(8) .
C8 H8 0.9300 .
C9 C10 1.381(8) .
C9 N1 1.434(7) .
C10 H10 0.9300 .
C11 N2 1.281(8) .
C11 N1 1.366(8) .
C11 H11 0.9300 .
C12 N3 1.310(8) .
C12 N1 1.343(7) .
C12 H12 0.9300 .
C13 O2 1.440(7) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O2 1.370(7) .
C14 C19 1.380(8) .
C14 C15 1.393(8) .
C15 C16 1.378(9) .
C15 H15 0.9300 .
C16 C17 1.389(9) .
C16 H16 0.9300 .
C17 C18 1.378(8) .
C17 H17 0.9300 .
C18 C19 1.370(8) .
C18 N4 1.432(7) .
C19 H19 0.9300 .
C20 N6 1.298(8) .
C20 N4 1.363(8) .
C20 H20 0.9300 .
C21 N5 1.282(8) .
C21 N4 1.365(8) .
C21 H21 0.9300 .
C22 O3 1.427(6) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O3 1.360(7) .
C23 C24 1.377(8) .
C23 C28 1.398(8) .
C24 C25 1.400(9) .
C24 H24 0.9300 .
C25 C26 1.380(9) .
C25 H25 0.9300 .
C26 C27 1.395(8) .
C26 H26 0.9300 .
C27 C28 1.374(8) .
C27 N7 1.436(7) .
C28 H28 0.9300 .
C29 N8 1.315(8) .
C29 N7 1.331(8) .
C29 H29 0.9300 .
C30 N9 1.301(7) .
C30 N7 1.348(8) .
C30 H30 0.9300 .
C31 O4 1.225(9) .
C31 O5 1.263(8) .
C31 C32 1.501(8) .
C32 C37 1.384(9) .
C32 C33 1.386(8) .
C33 C34 1.411(8) .
C33 H33 0.9300 .
C34 C35 1.388(8) .
C34 C38 1.508(8) .
C35 C36 1.363(9) .
C35 H35 0.9300 .
C36 O8 1.377(8) .
C36 C37 1.395(9) .
C37 H37 0.9300 .
C38 O6 1.246(7) .
C38 O7 1.275(7) .
N2 N3 1.386(7) .
N5 N6 1.384(7) .
N8 N9 1.371(7) .
N9 Cd1 2.356(5) 7_666
O1W H1A 0.8468 .
O1W H1B 0.8604 .
O7 Cd1 2.322(4) 2_756
O6W O7W 1.58(5) .
O9 Cd1 2.298(4) 7_666
O9W O9W 1.11(5) 2_755
O3W O12W 0.57(2) .
O3W O4W 1.344(19) .
O4W O12W 1.06(3) .
O4W O13W 1.59(4) .
O4W O13W 1.73(3) 2_756
O13W O13W 0.84(5) 2_756
O13W O4W 1.73(3) 2_756
O13W O12W 1.79(4) .
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
C3 C1 C2 C3 7.7(7) 2_655 .
C4 C1 C2 C3 -173.7(5) . .
C3 C1 C2 C13 -171.3(5) 2_655 .
C4 C1 C2 C13 7.4(7) . .
C1 C2 C3 C1 0.5(6) . 2_655
C13 C2 C3 C1 179.5(5) . 2_655
C1 C2 C3 C22 177.0(4) . .
C13 C2 C3 C22 -4.0(7) . .
C3 C1 C4 O1 -44.5(7) 2_655 .
C2 C1 C4 O1 136.8(5) . .
O1 C5 C6 C7 179.0(5) . .
C10 C5 C6 C7 -0.7(9) . .
C5 C6 C7 C8 1.4(10) . .
C6 C7 C8 C9 -1.4(9) . .
C7 C8 C9 C10 0.7(9) . .
C7 C8 C9 N1 179.8(5) . .
C8 C9 C10 C5 -0.1(9) . .
N1 C9 C10 C5 -179.1(5) . .
O1 C5 C10 C9 -179.7(5) . .
C6 C5 C10 C9 0.1(8) . .
C1 C2 C13 O2 -91.0(6) . .
C3 C2 C13 O2 90.0(6) . .
O2 C14 C15 C16 -178.8(6) . .
C19 C14 C15 C16 -0.3(9) . .
C14 C15 C16 C17 0.6(10) . .
C15 C16 C17 C18 0.1(10) . .
C16 C17 C18 C19 -1.1(10) . .
C16 C17 C18 N4 -178.9(6) . .
C17 C18 C19 C14 1.4(9) . .
N4 C18 C19 C14 179.2(5) . .
O2 C14 C19 C18 178.0(5) . .
C15 C14 C19 C18 -0.7(9) . .
C1 C3 C22 O3 101.7(6) 2_655 .
C2 C3 C22 O3 -74.8(6) . .
O3 C23 C24 C25 -179.8(6) . .
C28 C23 C24 C25 -0.4(9) . .
C23 C24 C25 C26 0.4(11) . .
C24 C25 C26 C27 -0.3(11) . .
C25 C26 C27 C28 0.3(10) . .
C25 C26 C27 N7 177.9(6) . .
C26 C27 C28 C23 -0.3(9) . .
N7 C27 C28 C23 -178.0(5) . .
O3 C23 C28 C27 179.8(5) . .
C24 C23 C28 C27 0.4(9) . .
O4 C31 C32 C37 -10.5(9) . .
O5 C31 C32 C37 169.9(6) . .
O4 C31 C32 C33 170.6(6) . .
O5 C31 C32 C33 -8.9(9) . .
C37 C32 C33 C34 -2.2(8) . .
C31 C32 C33 C34 176.7(5) . .
C32 C33 C34 C35 -0.4(8) . .
C32 C33 C34 C38 -177.9(5) . .
C33 C34 C35 C36 2.0(9) . .
C38 C34 C35 C36 179.5(6) . .
C34 C35 C36 O8 177.3(7) . .
C34 C35 C36 C37 -0.9(11) . .
C33 C32 C37 C36 3.3(10) . .
C31 C32 C37 C36 -175.6(6) . .
C35 C36 C37 C32 -1.8(11) . .
O8 C36 C37 C32 -180.0(7) . .
C35 C34 C38 O6 14.4(8) . .
C33 C34 C38 O6 -168.3(5) . .
C35 C34 C38 O7 -164.2(5) . .
C33 C34 C38 O7 13.2(7) . .
N3 C12 N1 C11 0.9(7) . .
N3 C12 N1 C9 178.4(5) . .
N2 C11 N1 C12 -0.8(8) . .
N2 C11 N1 C9 -178.3(6) . .
C8 C9 N1 C12 -135.8(6) . .
C10 C9 N1 C12 43.3(9) . .
C8 C9 N1 C11 41.2(9) . .
C10 C9 N1 C11 -139.7(7) . .
N1 C11 N2 N3 0.3(8) . .
N1 C12 N3 N2 -0.7(7) . .
C11 N2 N3 C12 0.2(8) . .
N6 C20 N4 C21 0.6(8) . .
N6 C20 N4 C18 175.5(6) . .
N5 C21 N4 C20 -0.3(7) . .
N5 C21 N4 C18 -175.2(5) . .
C19 C18 N4 C20 -128.8(7) . .
C17 C18 N4 C20 49.1(9) . .
C19 C18 N4 C21 44.9(9) . .
C17 C18 N4 C21 -137.2(7) . .
N4 C21 N5 N6 0.0(7) . .
N4 C21 N5 Cd1 177.2(4) . .
O9 Cd1 N5 C21 -148.1(6) . .
O9 Cd1 N5 C21 -66.2(6) 7_666 .
O7 Cd1 N5 C21 117.8(6) 2_756 .
O1W Cd1 N5 C21 23.6(6) . .
N9 Cd1 N5 C21 36.1(14) 7_666 .
Cd1 Cd1 N5 C21 -106.8(6) 7_666 .
O9 Cd1 N5 N6 28.8(5) . .
O9 Cd1 N5 N6 110.7(5) 7_666 .
O7 Cd1 N5 N6 -65.3(5) 2_756 .
O1W Cd1 N5 N6 -159.5(5) . .
N9 Cd1 N5 N6 -147.0(9) 7_666 .
Cd1 Cd1 N5 N6 70.1(5) 7_666 .
N4 C20 N6 N5 -0.6(8) . .
N4 C20 N6 Cd2 -155.3(5) . .
C21 N5 N6 C20 0.4(8) . .
Cd1 N5 N6 C20 -177.2(5) . .
C21 N5 N6 Cd2 158.1(4) . .
Cd1 N5 N6 Cd2 -19.5(6) . .
O9 Cd2 N6 C20 150.9(7) . .
O5 Cd2 N6 C20 -64.1(12) . .
O3W Cd2 N6 C20 -19.4(7) . .
O2W Cd2 N6 C20 -118.9(7) . .
O12W Cd2 N6 C20 -30.6(9) . .
N8 Cd2 N6 C20 60.0(7) . .
O9 Cd2 N6 N5 -1.3(5) . .
O5 Cd2 N6 N5 143.7(7) . .
O3W Cd2 N6 N5 -171.6(6) . .
O2W Cd2 N6 N5 88.9(5) . .
O12W Cd2 N6 N5 177.2(8) . .
N8 Cd2 N6 N5 -92.2(5) . .
N8 C29 N7 C30 0.4(8) . .
N8 C29 N7 C27 -171.5(6) . .
N9 C30 N7 C29 -0.5(7) . .
N9 C30 N7 C27 171.5(5) . .
C28 C27 N7 C29 141.4(7) . .
C26 C27 N7 C29 -36.4(9) . .
C28 C27 N7 C30 -28.7(9) . .
C26 C27 N7 C30 153.5(6) . .
N7 C29 N8 N9 -0.2(8) . .
N7 C29 N8 Cd2 148.7(5) . .
O9 Cd2 N8 C29 -152.0(6) . .
O5 Cd2 N8 C29 102.0(6) . .
O3W Cd2 N8 C29 20.4(7) . .
O2W Cd2 N8 C29 -63.6(8) . .
O12W Cd2 N8 C29 9.6(8) . .
N6 Cd2 N8 C29 -66.7(6) . .
O9 Cd2 N8 N9 -6.7(4) . .
O5 Cd2 N8 N9 -112.7(4) . .
O3W Cd2 N8 N9 165.7(6) . .
O2W Cd2 N8 N9 81.7(7) . .
O12W Cd2 N8 N9 154.9(7) . .
N6 Cd2 N8 N9 78.6(4) . .
N7 C30 N9 N8 0.4(7) . .
N7 C30 N9 Cd1 -177.7(4) . 7_666
C29 N8 N9 C30 -0.1(7) . .
Cd2 N8 N9 C30 -151.8(4) . .
C29 N8 N9 Cd1 178.3(4) . 7_666
Cd2 N8 N9 Cd1 26.6(6) . 7_666
C10 C5 O1 C4 -5.0(8) . .
C6 C5 O1 C4 175.3(5) . .
C1 C4 O1 C5 -66.3(7) . .
C19 C14 O2 C13 166.1(5) . .
C15 C14 O2 C13 -15.3(8) . .
C2 C13 O2 C14 -163.1(5) . .
C24 C23 O3 C22 -3.1(9) . .
C28 C23 O3 C22 177.5(5) . .
C3 C22 O3 C23 -179.2(5) . .
O4 C31 O5 Cd2 40.8(9) . .
C32 C31 O5 Cd2 -139.7(5) . .
O9 Cd2 O5 C31 -100.8(5) . .
O3W Cd2 O5 C31 70.9(6) . .
O2W Cd2 O5 C31 169.6(5) . .
O12W Cd2 O5 C31 83.1(8) . .
N8 Cd2 O5 C31 -5.6(6) . .
N6 Cd2 O5 C31 115.5(9) . .
O6 C38 O7 Cd1 -13.1(7) . 2_756
C34 C38 O7 Cd1 165.4(3) . 2_756
O5 Cd2 O9 Cd1 -150.1(2) . .
O3W Cd2 O9 Cd1 67.1(15) . .
O2W Cd2 O9 Cd1 -60.2(2) . .
O12W Cd2 O9 Cd1 18(2) . .
N8 Cd2 O9 Cd1 100.2(2) . .
N6 Cd2 O9 Cd1 22.2(2) . .
O5 Cd2 O9 Cd1 94.3(2) . 7_666
O3W Cd2 O9 Cd1 -48.4(15) . 7_666
O2W Cd2 O9 Cd1 -175.7(2) . 7_666
O12W Cd2 O9 Cd1 -98(2) . 7_666
N8 Cd2 O9 Cd1 -15.3(2) . 7_666
N6 Cd2 O9 Cd1 -93.4(2) . 7_666
O9 Cd1 O9 Cd2 -124.4(2) 7_666 .
O7 Cd1 O9 Cd2 58.2(2) 2_756 .
O1W Cd1 O9 Cd2 -74.2(7) . .
N5 Cd1 O9 Cd2 -29.1(2) . .
N9 Cd1 O9 Cd2 150.19(19) 7_666 .
Cd1 Cd1 O9 Cd2 -124.4(2) 7_666 .
O9 Cd1 O9 Cd1 0.0 7_666 7_666
O7 Cd1 O9 Cd1 -177.34(14) 2_756 7_666
O1W Cd1 O9 Cd1 50.2(7) . 7_666
N5 Cd1 O9 Cd1 95.37(16) . 7_666
N9 Cd1 O9 Cd1 -85.38(16) 7_666 7_666
O9 Cd2 O3W O12W -96(4) . .
O5 Cd2 O3W O12W 120(4) . .
O2W Cd2 O3W O12W 30(4) . .
N8 Cd2 O3W O12W -130(4) . .
N6 Cd2 O3W O12W -51(4) . .
O9 Cd2 O3W O4W -125.5(14) . .
O5 Cd2 O3W O4W 90.3(15) . .
O2W Cd2 O3W O4W 0.9(15) . .
O12W Cd2 O3W O4W -30(3) . .
N8 Cd2 O3W O4W -159.4(15) . .
N6 Cd2 O3W O4W -80.5(15) . .
Cd2 O3W O4W O12W 41(4) . .
O12W O3W O4W O13W -35(5) . .
Cd2 O3W O4W O13W 6(2) . .
O12W O3W O4W O13W -59(5) . 2_756
Cd2 O3W O4W O13W -18(2) . 2_756
O12W O4W O13W O13W -149(3) . 2_756
O3W O4W O13W O13W -135(3) . 2_756
O12W O4W O13W O4W 149(2) . 2_756
O3W O4W O13W O4W 162.6(16) . 2_756
O13W O4W O13W O4W -62(3) 2_756 2_756
O3W O4W O13W O12W 13.7(18) . .
O13W O4W O13W O12W 149(3) 2_756 .
Cd2 O3W O12W O4W -151(3) . .
O4W O3W O12W O13W 64(7) . .
Cd2 O3W O12W O13W -87(7) . .
O4W O3W O12W Cd2 151(3) . .
O13W O4W O12W O3W 145(5) . .
O13W O4W O12W O3W 130(4) 2_756 .
O3W O4W O12W O13W -145(5) . .
O13W O4W O12W O13W -15.2(18) 2_756 .
O3W O4W O12W Cd2 -91(6) . .
O13W O4W O12W Cd2 55(4) . .
O13W O4W O12W Cd2 40(5) 2_756 .
O13W O13W O12W O3W -43(8) 2_756 .
O4W O13W O12W O3W -77(8) . .
O4W O13W O12W O3W -125(8) 2_756 .
O13W O13W O12W O4W 35(2) 2_756 .
O4W O13W O12W O4W -48(3) 2_756 .
O13W O13W O12W Cd2 -122.3(14) 2_756 .
O4W O13W O12W Cd2 -157(2) . .
O4W O13W O12W Cd2 155(2) 2_756 .
O9 Cd2 O12W O3W 132(3) . .
O5 Cd2 O12W O3W -60(4) . .
O2W Cd2 O12W O3W -150(4) . .
N8 Cd2 O12W O3W 49(4) . .
N6 Cd2 O12W O3W 127(4) . .
O9 Cd2 O12W O4W -129(4) . .
O5 Cd2 O12W O4W 39(4) . .
O3W Cd2 O12W O4W 99(6) . .
O2W Cd2 O12W O4W -51(4) . .
N8 Cd2 O12W O4W 148(4) . .
N6 Cd2 O12W O4W -134(4) . .
O9 Cd2 O12W O13W -83(3) . .
O5 Cd2 O12W O13W 85.6(13) . .
O3W Cd2 O12W O13W 146(5) . .
O2W Cd2 O12W O13W -4.3(13) . .
N8 Cd2 O12W O13W -165.5(14) . .
N6 Cd2 O12W O13W -87.3(13) . .
