#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/03/4510352.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_4510352
loop_
_publ_author_name
'Cao, Li-Hui'
'Wei, Yong-Li'
'Yang, Yang'
'Xu, Hong'
'Zang, Shuang-Quan'
'Hou, Hong-Wei'
'Mak, Thomas C. W.'
_publ_section_title
;
 Crystal Structures and Properties of Cd(II) Coordination Polymers
 Supported by a New Chiral Aromatic Polycarboxylate Ligand
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1827
_journal_paper_doi               10.1021/cg401935z
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C94 H98 Cd3 N10 O24, 4(H2 O)'
_chemical_formula_sum            'C94 H106 Cd3 N10 O28'
_chemical_formula_weight         2161.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.421(4)
_cell_angle_beta                 101.582(3)
_cell_angle_gamma                90.029(3)
_cell_formula_units_Z            1
_cell_length_a                   9.9516(3)
_cell_length_b                   15.7818(7)
_cell_length_c                   16.5509(7)
_cell_measurement_reflns_used    5200
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1621
_cell_measurement_theta_min      2.9794
_cell_volume                     2379.37(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17839
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.8648
_exptl_absorpt_correction_T_min  0.8468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.348
_refine_diff_density_min         -2.219
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         8355
_refine_ls_number_restraints     1776
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0595P)²+17.2908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                6631
_reflns_number_total             8355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401935z_si_002.cif
_cod_data_source_block           complex6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2379.37(16)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               4510352
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.5000 0.5000 1.0000 0.02376(19) Uani 1 2 d SU
Cd2 Cd 0.95979(5) -0.22479(3) 0.56704(4) 0.02802(17) Uani 1 1 d U
N1 N 0.3086(6) 0.4003(4) 0.9235(4) 0.0357(13) Uani 1 1 d U
N2 N 0.1539(7) -0.1438(4) 0.6749(5) 0.0402(14) Uani 1 1 d U
N3 N 0.4139(6) 0.6075(4) 0.9345(4) 0.0364(12) Uani 1 1 d U
N4 N -0.0064(7) 0.6713(4) 0.6373(4) 0.0347(13) Uani 1 1 d U
N5 N 0.7690(7) -0.3207(4) 0.4698(4) 0.0370(12) Uani 1 1 d U
O1 O 0.6052(5) 0.4153(3) 0.8878(3) 0.0340(11) Uani 1 1 d U
O2 O 0.7384(6) 0.5008(4) 0.8491(4) 0.0453(14) Uani 1 1 d U
O3 O 0.8479(6) 0.3417(4) 0.5414(4) 0.0525(15) Uani 1 1 d U
O4 O 0.9387(6) 0.2125(4) 0.5351(4) 0.0517(14) Uani 1 1 d U
O5 O 0.6335(7) 0.0270(5) 0.6507(6) 0.0841(18) Uani 1 1 d U
O6 O 0.8378(7) -0.0996(4) 0.5580(5) 0.0584(14) Uani 1 1 d U
O7 O 0.7943(7) -0.1442(5) 0.6597(5) 0.0645(15) Uani 1 1 d U
O8 O 0.1070(6) 0.1160(4) 0.7105(4) 0.0544(16) Uani 1 1 d U
H8A H 0.1217 0.0811 0.6637 0.082 Uiso 1 1 calc R
O9 O 0.1488(9) 0.1013(6) 0.8797(6) 0.085(2) Uani 1 1 d U
H9 H 0.0752 0.0948 0.8447 0.128 Uiso 1 1 calc R
O10 O 0.0873(7) 0.8236(4) 0.8986(5) 0.0605(16) Uani 1 1 d U
H10 H 0.1331 0.8674 0.9376 0.091 Uiso 1 1 calc R
O11 O -0.0070(6) 0.6005(4) 0.8984(4) 0.0427(13) Uani 1 1 d U
H11 H -0.0782 0.5671 0.8789 0.064 Uiso 1 1 calc R
O12 O 0.3393(5) -0.4829(4) 0.4367(4) 0.0442(14) Uani 1 1 d U
H12 H 0.3002 -0.4380 0.4338 0.066 Uiso 1 1 calc R
O1W O 0.8493(8) 0.0031(5) 0.4492(5) 0.0744(18) Uani 1 1 d U
H1WA H 0.8591 -0.0264 0.4839 0.112 Uiso 1 1 d R
H1WB H 0.9123 0.0410 0.4519 0.112 Uiso 1 1 d R
O2W O 0.835(2) 0.9328(9) 0.8442(9) 0.216(9) Uani 1 1 d .
H2WA H 0.9221 0.9354 0.8568 0.325 Uiso 1 1 d R
H2WB H 0.8069 0.9203 0.7890 0.325 Uiso 1 1 d R
C1 C 0.6851(7) 0.4259(5) 0.8420(5) 0.0272(13) Uani 1 1 d U
C2 C 0.8667(8) 0.2760(6) 0.5670(5) 0.0386(16) Uani 1 1 d U
C3 C 0.7170(7) 0.3409(5) 0.7718(5) 0.0258(13) Uani 1 1 d U
C4 C 0.7704(7) 0.3473(5) 0.7025(5) 0.0313(13) Uani 1 1 d U
H4 H 0.7821 0.4036 0.6976 0.038 Uiso 1 1 calc R
C5 C 0.8062(8) 0.2709(5) 0.6408(5) 0.0335(14) Uani 1 1 d U
C6 C 0.7888(8) 0.1869(6) 0.6492(6) 0.0431(15) Uani 1 1 d U
H6 H 0.8148 0.1355 0.6087 0.052 Uiso 1 1 calc R
C7 C 0.7336(8) 0.1788(5) 0.7168(5) 0.0372(14) Uani 1 1 d U
C8 C 0.6978(7) 0.2565(5) 0.7776(5) 0.0306(13) Uani 1 1 d U
H8 H 0.6602 0.2518 0.8231 0.037 Uiso 1 1 calc R
C9 C 0.7217(10) 0.0873(6) 0.7263(6) 0.0522(17) Uani 1 1 d U
H9A H 0.8118 0.0640 0.7335 0.063 Uiso 1 1 calc R
H9B H 0.6857 0.0933 0.7781 0.063 Uiso 1 1 calc R
C10 C 0.6407(10) -0.0473(8) 0.6111(8) 0.075(2) Uani 1 1 d U
H10A H 0.6167 -0.0659 0.6574 0.090 Uiso 1 1 calc R
C11 C 0.7677(10) -0.0992(6) 0.6113(7) 0.0548(18) Uani 1 1 d U
C12 C 0.5213(10) -0.1019(7) 0.5463(7) 0.062(2) Uani 1 1 d U
H12A H 0.4420 -0.0672 0.5501 0.093 Uiso 1 1 calc R
H12B H 0.5046 -0.1557 0.5584 0.093 Uiso 1 1 calc R
H12C H 0.5390 -0.1184 0.4881 0.093 Uiso 1 1 calc R
C13 C 0.1820(8) 0.4258(5) 0.9247(6) 0.0374(15) Uani 1 1 d U
H13 H 0.1712 0.4849 0.9596 0.045 Uiso 1 1 calc R
C14 C 0.0677(9) 0.3705(6) 0.8779(6) 0.0471(18) Uani 1 1 d U
H14 H -0.0193 0.3916 0.8795 0.057 Uiso 1 1 calc R
C15 C 0.0834(9) 0.2803(6) 0.8267(6) 0.0475(17) Uani 1 1 d U
H15 H 0.0065 0.2405 0.7945 0.057 Uiso 1 1 calc R
C16 C 0.2152(8) 0.2514(5) 0.8247(6) 0.0397(15) Uani 1 1 d U
C17 C 0.3240(8) 0.3141(5) 0.8735(6) 0.0381(14) Uani 1 1 d U
H17 H 0.4127 0.2962 0.8718 0.046 Uiso 1 1 calc R
C18 C 0.2356(8) 0.1531(5) 0.7713(6) 0.0443(16) Uani 1 1 d U
C19 C 0.3497(9) 0.1474(6) 0.7230(7) 0.055(2) Uani 1 1 d U
H19A H 0.3523 0.0859 0.6848 0.083 Uiso 1 1 calc R
H19B H 0.4358 0.1670 0.7648 0.083 Uiso 1 1 calc R
H19C H 0.3339 0.1857 0.6885 0.083 Uiso 1 1 calc R
C20 C 0.2639(9) 0.0964(6) 0.8332(6) 0.0499(17) Uani 1 1 d U
C21 C 0.3934(10) 0.1332(6) 0.8952(8) 0.069(3) Uani 1 1 d U
H21A H 0.3882 0.1965 0.9272 0.104 Uiso 1 1 calc R
H21B H 0.4663 0.1260 0.8637 0.104 Uiso 1 1 calc R
H21C H 0.4114 0.1015 0.9359 0.104 Uiso 1 1 calc R
C22 C 0.2711(9) -0.0038(6) 0.7791(6) 0.0458(16) Uani 1 1 d U
C23 C 0.3937(9) -0.0441(6) 0.7769(7) 0.0507(17) Uani 1 1 d U
H23 H 0.4759 -0.0104 0.8096 0.061 Uiso 1 1 calc R
C24 C 0.3946(9) -0.1346(6) 0.7261(6) 0.0491(18) Uani 1 1 d U
H24 H 0.4764 -0.1631 0.7268 0.059 Uiso 1 1 calc R
C25 C 0.2748(9) -0.1813(6) 0.6753(6) 0.0446(17) Uani 1 1 d U
H25 H 0.2765 -0.2415 0.6394 0.054 Uiso 1 1 calc R
C26 C 0.1538(9) -0.0580(5) 0.7275(6) 0.0443(16) Uani 1 1 d U
H26 H 0.0695 -0.0329 0.7297 0.053 Uiso 1 1 calc R
C27 C 0.4787(8) 0.6272(6) 0.8801(6) 0.0401(15) Uani 1 1 d U
H27 H 0.5598 0.6004 0.8698 0.048 Uiso 1 1 calc R
C28 C 0.4297(9) 0.6863(6) 0.8380(6) 0.0481(17) Uani 1 1 d U
H28 H 0.4773 0.6991 0.8002 0.058 Uiso 1 1 calc R
C29 C 0.3088(9) 0.7263(6) 0.8532(6) 0.0431(14) Uani 1 1 d U
H29 H 0.2744 0.7661 0.8252 0.052 Uiso 1 1 calc R
C30 C 0.2394(8) 0.7071(5) 0.9098(5) 0.0370(13) Uani 1 1 d U
C31 C 0.2980(8) 0.6480(5) 0.9497(5) 0.0363(13) Uani 1 1 d U
H31 H 0.2544 0.6356 0.9895 0.044 Uiso 1 1 calc R
C32 C 0.1004(8) 0.7449(5) 0.9254(6) 0.0398(15) Uani 1 1 d U
C33 C 0.0953(10) 0.7689(7) 1.0201(6) 0.055(2) Uani 1 1 d U
H33A H 0.1770 0.8058 1.0565 0.083 Uiso 1 1 calc R
H33B H 0.0895 0.7145 1.0331 0.083 Uiso 1 1 calc R
H33C H 0.0160 0.8019 1.0316 0.083 Uiso 1 1 calc R
C34 C -0.0206(8) 0.6729(5) 0.8655(6) 0.0386(14) Uani 1 1 d U
C35 C -0.1617(9) 0.7105(6) 0.8725(6) 0.0492(19) Uani 1 1 d U
H35A H -0.2326 0.6661 0.8319 0.074 Uiso 1 1 calc R
H35B H -0.1660 0.7647 0.8585 0.074 Uiso 1 1 calc R
H35C H -0.1747 0.7243 0.9316 0.074 Uiso 1 1 calc R
C36 C -0.0039(8) 0.6399(5) 0.7694(5) 0.0368(13) Uani 1 1 d U
C37 C 0.0477(9) 0.5580(6) 0.7323(6) 0.0419(14) Uani 1 1 d U
H37 H 0.0679 0.5196 0.7641 0.050 Uiso 1 1 calc R
C38 C 0.0692(9) 0.5331(6) 0.6486(6) 0.0452(17) Uani 1 1 d U
H38 H 0.1008 0.4768 0.6220 0.054 Uiso 1 1 calc R
C39 C 0.0439(9) 0.5922(6) 0.6039(6) 0.0422(16) Uani 1 1 d U
H39 H 0.0628 0.5758 0.5479 0.051 Uiso 1 1 calc R
C40 C -0.0316(8) 0.6942(5) 0.7199(5) 0.0377(14) Uani 1 1 d U
H40 H -0.0692 0.7489 0.7438 0.045 Uiso 1 1 calc R
C41 C 0.7354(8) -0.3340(5) 0.3837(5) 0.0375(15) Uani 1 1 d U
H41 H 0.7915 -0.3059 0.3603 0.045 Uiso 1 1 calc R
C42 C 0.6209(8) -0.3875(6) 0.3286(6) 0.0420(16) Uani 1 1 d U
H42 H 0.6008 -0.3960 0.2688 0.050 Uiso 1 1 calc R
C43 C 0.5363(8) -0.4283(6) 0.3630(6) 0.0406(16) Uani 1 1 d U
H43 H 0.4588 -0.4651 0.3265 0.049 Uiso 1 1 calc R
C44 C 0.5673(8) -0.4142(5) 0.4524(5) 0.0336(14) Uani 1 1 d U
C45 C 0.6852(8) -0.3619(5) 0.5014(6) 0.0367(14) Uani 1 1 d U
H45 H 0.7092 -0.3542 0.5610 0.044 Uiso 1 1 calc R
C46 C 0.4723(8) -0.4551(5) 0.4946(5) 0.0344(16) Uani 1 1 d U
C47 C 0.4579(9) -0.3859(5) 0.5838(6) 0.0427(19) Uani 1 1 d U
H47A H 0.4443 -0.3277 0.5785 0.064 Uiso 1 1 calc R
H47B H 0.5399 -0.3816 0.6274 0.064 Uiso 1 1 calc R
H47C H 0.3804 -0.4051 0.6013 0.064 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 0.0033 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'
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 Cd1 N1 180.0(2) 2_667 .
N1 Cd1 O1 94.3(2) 2_667 .
N1 Cd1 O1 85.7(2) . .
N1 Cd1 O1 85.7(2) 2_667 2_667
N1 Cd1 O1 94.3(2) . 2_667
O1 Cd1 O1 180.0(2) . 2_667
N1 Cd1 N3 88.5(2) 2_667 .
N1 Cd1 N3 91.5(2) . .
O1 Cd1 N3 96.7(2) . .
O1 Cd1 N3 83.3(2) 2_667 .
N1 Cd1 N3 91.5(2) 2_667 2_667
N1 Cd1 N3 88.5(2) . 2_667
O1 Cd1 N3 83.3(2) . 2_667
O1 Cd1 N3 96.7(2) 2_667 2_667
N3 Cd1 N3 180.000(2) . 2_667
O4 Cd2 N4 127.8(2) 2_756 1_645
O4 Cd2 O6 87.8(2) 2_756 .
N4 Cd2 O6 144.4(2) 1_645 .
O4 Cd2 N5 96.6(2) 2_756 .
N4 Cd2 N5 87.7(2) 1_645 .
O6 Cd2 N5 88.6(2) . .
O4 Cd2 N2 88.8(2) 2_756 1_655
N4 Cd2 N2 84.1(2) 1_645 1_655
O6 Cd2 N2 97.9(2) . 1_655
N5 Cd2 N2 171.8(2) . 1_655
O4 Cd2 O7 139.9(3) 2_756 .
N4 Cd2 O7 92.1(2) 1_645 .
O6 Cd2 O7 52.3(3) . .
N5 Cd2 O7 87.0(2) . .
N2 Cd2 O7 92.9(2) 1_655 .
C13 N1 C17 118.1(7) . .
C13 N1 Cd1 121.9(5) . .
C17 N1 Cd1 120.0(5) . .
C26 N2 C25 117.8(7) . .
C26 N2 Cd2 123.1(6) . 1_455
C25 N2 Cd2 118.5(5) . 1_455
C27 N3 C31 118.1(7) . .
C27 N3 Cd1 120.2(5) . .
C31 N3 Cd1 121.7(5) . .
C39 N4 C40 117.5(7) . .
C39 N4 Cd2 123.6(5) . 1_465
C40 N4 Cd2 118.8(5) . 1_465
C41 N5 C45 117.2(7) . .
C41 N5 Cd2 123.2(5) . .
C45 N5 Cd2 119.6(5) . .
C1 O1 Cd1 140.1(5) . .
C2 O4 Cd2 116.1(6) . 2_756
C10 O5 C9 131.0(9) . .
C11 O6 Cd2 96.3(6) . .
C11 O7 Cd2 88.2(6) . .
C18 O8 H8A 109.5 . .
C20 O9 H9 109.5 . .
C32 O10 H10 109.5 . .
C34 O11 H11 109.5 . .
C46 O12 H12 109.5 . .
H1WA O1W H1WB 121.5 . .
H2WA O2W H2WB 109.5 . .
O1 C1 O2 125.0(7) . .
O1 C1 C3 116.7(6) . .
O2 C1 C3 118.3(6) . .
O3 C2 O4 123.5(8) . .
O3 C2 C5 120.5(7) . .
O4 C2 C5 116.0(8) . .
C8 C3 C4 119.1(7) . .
C8 C3 C1 120.5(6) . .
C4 C3 C1 120.3(6) . .
C5 C4 C3 120.8(7) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 119.0(7) . .
C4 C5 C2 122.0(7) . .
C6 C5 C2 119.0(7) . .
C7 C6 C5 121.1(7) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C6 C7 C8 118.7(8) . .
C6 C7 C9 119.7(7) . .
C8 C7 C9 121.5(7) . .
C3 C8 C7 121.3(7) . .
C3 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
O5 C9 C7 109.3(8) . .
O5 C9 H9A 109.8 . .
C7 C9 H9A 109.8 . .
O5 C9 H9B 109.8 . .
C7 C9 H9B 109.8 . .
H9A C9 H9B 108.3 . .
O5 C10 C12 120.7(9) . .
O5 C10 C11 126.9(10) . .
C12 C10 C11 112.2(8) . .
O5 C10 H10A 91.3 . .
C12 C10 H10A 91.3 . .
C11 C10 H10A 91.3 . .
O6 C11 O7 121.8(9) . .
O6 C11 C10 117.5(11) . .
O7 C11 C10 120.5(10) . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N1 C13 C14 123.5(7) . .
N1 C13 H13 118.2 . .
C14 C13 H13 118.2 . .
C13 C14 C15 118.5(8) . .
C13 C14 H14 120.7 . .
C15 C14 H14 120.7 . .
C16 C15 C14 119.2(8) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C17 C16 C15 117.2(7) . .
C17 C16 C18 122.3(7) . .
C15 C16 C18 120.5(7) . .
N1 C17 C16 123.4(7) . .
N1 C17 H17 118.3 . .
C16 C17 H17 118.3 . .
O8 C18 C19 110.8(8) . .
O8 C18 C16 106.5(6) . .
C19 C18 C16 111.8(7) . .
O8 C18 C20 106.9(7) . .
C19 C18 C20 110.6(7) . .
C16 C18 C20 110.1(7) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 O9 111.3(9) . .
C21 C20 C22 110.5(8) . .
O9 C20 C22 106.8(7) . .
C21 C20 C18 107.6(8) . .
O9 C20 C18 110.1(7) . .
C22 C20 C18 110.5(8) . .
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 C26 116.4(8) . .
C23 C22 C20 122.3(8) . .
C26 C22 C20 121.2(8) . .
C22 C23 C24 120.0(8) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 119.2(8) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
N2 C25 C24 122.3(8) . .
N2 C25 H25 118.9 . .
C24 C25 H25 118.9 . .
N2 C26 C22 124.2(8) . .
N2 C26 H26 117.9 . .
C22 C26 H26 117.9 . .
N3 C27 C28 122.2(8) . .
N3 C27 H27 118.9 . .
C28 C27 H27 118.9 . .
C27 C28 C29 119.1(8) . .
C27 C28 H28 120.5 . .
C29 C28 H28 120.5 . .
C30 C29 C28 119.9(8) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C31 116.6(7) . .
C29 C30 C32 122.6(7) . .
C31 C30 C32 120.8(7) . .
N3 C31 C30 124.1(7) . .
N3 C31 H31 117.9 . .
C30 C31 H31 117.9 . .
O10 C32 C33 111.7(7) . .
O10 C32 C30 107.4(7) . .
C33 C32 C30 109.9(7) . .
O10 C32 C34 107.7(7) . .
C33 C32 C34 110.0(7) . .
C30 C32 C34 110.1(7) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O11 C34 C35 109.3(7) . .
O11 C34 C36 110.3(6) . .
C35 C34 C36 110.6(7) . .
O11 C34 C32 104.9(6) . .
C35 C34 C32 112.0(7) . .
C36 C34 C32 109.5(6) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C40 C36 C37 117.9(8) . .
C40 C36 C34 120.8(7) . .
C37 C36 C34 121.2(7) . .
C38 C37 C36 119.8(8) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C37 C38 C39 119.3(8) . .
C37 C38 H38 120.4 . .
C39 C38 H38 120.4 . .
N4 C39 C38 122.7(8) . .
N4 C39 H39 118.7 . .
C38 C39 H39 118.7 . .
N4 C40 C36 122.8(7) . .
N4 C40 H40 118.6 . .
C36 C40 H40 118.6 . .
N5 C41 C42 122.4(8) . .
N5 C41 H41 118.8 . .
C42 C41 H41 118.8 . .
C41 C42 C43 119.2(8) . .
C41 C42 H42 120.4 . .
C43 C42 H42 120.4 . .
C42 C43 C44 119.6(8) . .
C42 C43 H43 120.2 . .
C44 C43 H43 120.2 . .
C45 C44 C43 116.9(7) . .
C45 C44 C46 121.7(7) . .
C43 C44 C46 121.4(7) . .
N5 C45 C44 124.7(8) . .
N5 C45 H45 117.6 . .
C44 C45 H45 117.6 . .
O12 C46 C47 109.9(6) . .
O12 C46 C44 110.1(6) . .
C47 C46 C44 110.5(6) . .
O12 C46 C46 104.7(7) . 2_646
C47 C46 C46 110.8(8) . 2_646
C44 C46 C46 110.7(8) . 2_646
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.313(6) 2_667
Cd1 N1 2.313(6) .
Cd1 O1 2.320(5) .
Cd1 O1 2.320(5) 2_667
Cd1 N3 2.387(6) .
Cd1 N3 2.387(6) 2_667
Cd2 O4 2.197(6) 2_756
Cd2 N4 2.308(6) 1_645
Cd2 O6 2.353(6) .
Cd2 N5 2.357(7) .
Cd2 N2 2.360(7) 1_655
Cd2 O7 2.518(7) .
N1 C13 1.324(9) .
N1 C17 1.351(10) .
N2 C26 1.330(10) .
N2 C25 1.341(10) .
N2 Cd2 2.360(7) 1_455
N3 C27 1.324(10) .
N3 C31 1.345(10) .
N4 C39 1.321(10) .
N4 C40 1.363(10) .
N4 Cd2 2.308(6) 1_465
N5 C41 1.337(10) .
N5 C45 1.343(10) .
O1 C1 1.251(8) .
O2 C1 1.252(9) .
O3 C2 1.250(10) .
O4 C2 1.257(10) .
O4 Cd2 2.197(6) 2_756
O5 C10 1.137(11) .
O5 C9 1.403(11) .
O6 C11 1.228(12) .
O7 C11 1.237(12) .
O8 C18 1.437(10) .
O8 H8A 0.8200 .
O9 C20 1.491(12) .
O9 H9 0.8200 .
O10 C32 1.456(10) .
O10 H10 0.8200 .
O11 C34 1.423(9) .
O11 H11 0.8200 .
O12 C46 1.435(9) .
O12 H12 0.8200 .
O1W H1WA 0.8501 .
O1W H1WB 0.8499 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
C1 C3 1.521(9) .
C2 C5 1.492(11) .
C3 C8 1.384(10) .
C3 C4 1.390(10) .
C4 C5 1.382(10) .
C4 H4 0.9300 .
C5 C6 1.394(12) .
C6 C7 1.385(11) .
C6 H6 0.9300 .
C7 C8 1.387(10) .
C7 C9 1.514(12) .
C8 H8 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C12 1.465(13) .
C10 C11 1.506(13) .
C10 H10A 0.9800 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.352(11) .
C13 H13 0.9300 .
C14 C15 1.407(11) .
C14 H14 0.9300 .
C15 C16 1.392(11) .
C15 H15 0.9300 .
C16 C17 1.376(11) .
C16 C18 1.532(11) .
C17 H17 0.9300 .
C18 C19 1.500(12) .
C18 C20 1.565(13) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.451(12) .
C20 C22 1.531(12) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.377(12) .
C22 C26 1.384(12) .
C23 C24 1.384(12) .
C23 H23 0.9300 .
C24 C25 1.355(12) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.381(12) .
C27 H27 0.9300 .
C28 C29 1.387(12) .
C28 H28 0.9300 .
C29 C30 1.381(11) .
C29 H29 0.9300 .
C30 C31 1.386(11) .
C30 C32 1.540(11) .
C31 H31 0.9300 .
C32 C33 1.490(12) .
C32 C34 1.567(12) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.535(11) .
C34 C36 1.535(11) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C40 1.371(11) .
C36 C37 1.373(11) .
C37 C38 1.363(12) .
C37 H37 0.9300 .
C38 C39 1.372(12) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.374(11) .
C41 H41 0.9300 .
C42 C43 1.377(11) .
C42 H42 0.9300 .
C43 C44 1.386(11) .
C43 H43 0.9300 .
C44 C45 1.366(11) .
C44 C46 1.541(11) .
C45 H45 0.9300 .
C46 C47 1.534(11) .
C46 C46 1.576(14) 2_646
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 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_4
O1 Cd1 N1 C13 -148.6(7) . .
O1 Cd1 N1 C13 31.4(7) 2_667 .
N3 Cd1 N1 C13 -51.9(7) . .
N3 Cd1 N1 C13 128.1(7) 2_667 .
O1 Cd1 N1 C17 29.1(6) . .
O1 Cd1 N1 C17 -150.9(6) 2_667 .
N3 Cd1 N1 C17 125.8(6) . .
N3 Cd1 N1 C17 -54.2(6) 2_667 .
N1 Cd1 N3 C27 66.0(6) 2_667 .
N1 Cd1 N3 C27 -114.0(6) . .
O1 Cd1 N3 C27 -28.2(6) . .
O1 Cd1 N3 C27 151.8(6) 2_667 .
N1 Cd1 N3 C31 -115.5(6) 2_667 .
N1 Cd1 N3 C31 64.5(6) . .
O1 Cd1 N3 C31 150.3(6) . .
O1 Cd1 N3 C31 -29.7(6) 2_667 .
O4 Cd2 N5 C41 -14.8(6) 2_756 .
N4 Cd2 N5 C41 -142.6(6) 1_645 .
O6 Cd2 N5 C41 72.8(6) . .
O7 Cd2 N5 C41 125.2(6) . .
O4 Cd2 N5 C45 168.1(6) 2_756 .
N4 Cd2 N5 C45 40.3(6) 1_645 .
O6 Cd2 N5 C45 -104.3(6) . .
O7 Cd2 N5 C45 -52.0(6) . .
N1 Cd1 O1 C1 -40.0(8) 2_667 .
N1 Cd1 O1 C1 140.0(8) . .
N3 Cd1 O1 C1 49.0(8) . .
N3 Cd1 O1 C1 -131.0(8) 2_667 .
O4 Cd2 O6 C11 177.3(6) 2_756 .
N4 Cd2 O6 C11 -3.4(8) 1_645 .
N5 Cd2 O6 C11 80.7(6) . .
N2 Cd2 O6 C11 -94.2(6) 1_655 .
O7 Cd2 O6 C11 -6.6(6) . .
O4 Cd2 O7 C11 12.7(8) 2_756 .
N4 Cd2 O7 C11 -171.6(6) 1_645 .
O6 Cd2 O7 C11 6.5(6) . .
N5 Cd2 O7 C11 -84.0(6) . .
N2 Cd2 O7 C11 104.2(6) 1_655 .
Cd1 O1 C1 O2 1.1(13) . .
Cd1 O1 C1 C3 -177.9(5) . .
Cd2 O4 C2 O3 2.5(11) 2_756 .
Cd2 O4 C2 C5 -175.7(5) 2_756 .
O1 C1 C3 C8 -20.8(10) . .
O2 C1 C3 C8 160.1(7) . .
O1 C1 C3 C4 161.4(7) . .
O2 C1 C3 C4 -17.6(11) . .
C8 C3 C4 C5 -1.1(11) . .
C1 C3 C4 C5 176.7(7) . .
C3 C4 C5 C6 -0.3(12) . .
C3 C4 C5 C2 -178.6(7) . .
O3 C2 C5 C4 -22.7(12) . .
O4 C2 C5 C4 155.5(8) . .
O3 C2 C5 C6 159.1(8) . .
O4 C2 C5 C6 -22.7(11) . .
C4 C5 C6 C7 1.5(12) . .
C2 C5 C6 C7 179.8(8) . .
C5 C6 C7 C8 -1.2(12) . .
C5 C6 C7 C9 -177.4(8) . .
C4 C3 C8 C7 1.4(11) . .
C1 C3 C8 C7 -176.3(7) . .
C6 C7 C8 C3 -0.3(12) . .
C9 C7 C8 C3 175.9(7) . .
C10 O5 C9 C7 138.9(14) . .
C6 C7 C9 O5 -62.4(10) . .
C8 C7 C9 O5 121.5(9) . .
C9 O5 C10 C12 166.2(11) . .
C9 O5 C10 C11 -19(2) . .
Cd2 O6 C11 O7 12.6(10) . .
Cd2 O6 C11 C10 -162.6(7) . .
Cd2 O7 C11 O6 -11.7(10) . .
Cd2 O7 C11 C10 163.4(8) . .
O5 C10 C11 O6 -89.6(17) . .
C12 C10 C11 O6 85.7(13) . .
O5 C10 C11 O7 95.1(18) . .
C12 C10 C11 O7 -89.6(13) . .
C17 N1 C13 C14 -0.7(13) . .
Cd1 N1 C13 C14 177.1(7) . .
N1 C13 C14 C15 1.6(14) . .
C13 C14 C15 C16 -1.0(14) . .
C14 C15 C16 C17 -0.4(14) . .
C14 C15 C16 C18 178.6(9) . .
C13 N1 C17 C16 -0.9(13) . .
Cd1 N1 C17 C16 -178.7(7) . .
C15 C16 C17 N1 1.4(14) . .
C18 C16 C17 N1 -177.6(8) . .
C17 C16 C18 O8 -163.6(8) . .
C15 C16 C18 O8 17.4(12) . .
C17 C16 C18 C19 -42.5(12) . .
C15 C16 C18 C19 138.5(9) . .
C17 C16 C18 C20 80.9(10) . .
C15 C16 C18 C20 -98.2(10) . .
O8 C18 C20 C21 -179.8(7) . .
C19 C18 C20 C21 59.4(10) . .
C16 C18 C20 C21 -64.6(9) . .
O8 C18 C20 O9 -58.3(9) . .
C19 C18 C20 O9 -179.1(7) . .
C16 C18 C20 O9 56.9(9) . .
O8 C18 C20 C22 59.4(9) . .
C19 C18 C20 C22 -61.3(9) . .
C16 C18 C20 C22 174.7(7) . .
C21 C20 C22 C23 -14.0(14) . .
O9 C20 C22 C23 -135.3(9) . .
C18 C20 C22 C23 104.9(10) . .
C21 C20 C22 C26 167.9(10) . .
O9 C20 C22 C26 46.7(12) . .
C18 C20 C22 C26 -73.1(11) . .
C26 C22 C23 C24 -1.1(14) . .
C20 C22 C23 C24 -179.2(9) . .
C22 C23 C24 C25 3.5(15) . .
C26 N2 C25 C24 -0.8(13) . .
Cd2 N2 C25 C24 170.3(7) 1_455 .
C23 C24 C25 N2 -2.6(14) . .
C25 N2 C26 C22 3.4(13) . .
Cd2 N2 C26 C22 -167.2(7) 1_455 .
C23 C22 C26 N2 -2.5(14) . .
C20 C22 C26 N2 175.7(9) . .
C31 N3 C27 C28 -1.1(13) . .
Cd1 N3 C27 C28 177.5(7) . .
N3 C27 C28 C29 -0.1(14) . .
C27 C28 C29 C30 0.2(14) . .
C28 C29 C30 C31 0.7(13) . .
C28 C29 C30 C32 -176.4(8) . .
C27 N3 C31 C30 2.1(12) . .
Cd1 N3 C31 C30 -176.4(6) . .
C29 C30 C31 N3 -1.9(13) . .
C32 C30 C31 N3 175.2(8) . .
C29 C30 C32 O10 -20.2(11) . .
C31 C30 C32 O10 162.8(8) . .
C29 C30 C32 C33 -141.8(9) . .
C31 C30 C32 C33 41.2(11) . .
C29 C30 C32 C34 96.8(9) . .
C31 C30 C32 C34 -80.2(10) . .
O10 C32 C34 O11 -176.5(6) . .
C33 C32 C34 O11 -54.6(8) . .
C30 C32 C34 O11 66.6(8) . .
O10 C32 C34 C35 -58.0(9) . .
C33 C32 C34 C35 63.9(9) . .
C30 C32 C34 C35 -174.8(7) . .
O10 C32 C34 C36 65.1(8) . .
C33 C32 C34 C36 -173.0(7) . .
C30 C32 C34 C36 -51.8(8) . .
O11 C34 C36 C40 170.9(7) . .
C35 C34 C36 C40 49.9(10) . .
C32 C34 C36 C40 -74.1(9) . .
O11 C34 C36 C37 -13.4(11) . .
C35 C34 C36 C37 -134.5(8) . .
C32 C34 C36 C37 101.6(9) . .
C40 C36 C37 C38 -0.2(13) . .
C34 C36 C37 C38 -176.0(8) . .
C36 C37 C38 C39 2.5(13) . .
C40 N4 C39 C38 0.8(12) . .
Cd2 N4 C39 C38 176.8(6) 1_465 .
C37 C38 C39 N4 -2.9(14) . .
C39 N4 C40 C36 1.6(12) . .
Cd2 N4 C40 C36 -174.6(6) 1_465 .
C37 C36 C40 N4 -1.9(13) . .
C34 C36 C40 N4 173.8(7) . .
C45 N5 C41 C42 -0.3(12) . .
Cd2 N5 C41 C42 -177.5(6) . .
N5 C41 C42 C43 0.8(13) . .
C41 C42 C43 C44 0.5(12) . .
C42 C43 C44 C45 -2.2(12) . .
C42 C43 C44 C46 177.3(7) . .
C41 N5 C45 C44 -1.6(12) . .
Cd2 N5 C45 C44 175.7(6) . .
C43 C44 C45 N5 2.8(12) . .
C46 C44 C45 N5 -176.7(7) . .
C45 C44 C46 O12 162.8(7) . .
C43 C44 C46 O12 -16.7(10) . .
C45 C44 C46 C47 41.2(10) . .
C43 C44 C46 C47 -138.2(8) . .
C45 C44 C46 C46 -81.9(10) . 2_646
C43 C44 C46 C46 98.6(10) . 2_646
