#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:04:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179650 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/03/4510351.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_4510351
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         'C84 H76 Cd3 N18 O16, 4(H2 O)'
_chemical_formula_sum            'C84 H84 Cd3 N18 O20'
_chemical_formula_weight         2002.89
_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                106.678(6)
_cell_angle_beta                 92.950(5)
_cell_angle_gamma                107.797(7)
_cell_formula_units_Z            1
_cell_length_a                   10.3343(7)
_cell_length_b                   13.2335(11)
_cell_length_c                   17.7162(12)
_cell_measurement_reflns_used    3123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5380
_cell_measurement_theta_min      3.2900
_cell_volume                     2184.0(3)
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.1115
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14534
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.8688
_exptl_absorpt_correction_T_min  0.8429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7687
_refine_ls_number_restraints     1525
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0738
_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)+(0.0341P)²+6.3043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                5474
_reflns_number_total             7687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401935z_si_002.cif
_cod_data_source_block           complex5
_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_sg_symbol_H-M      'P -1 '
_cod_database_code               4510351
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.69477(5) 0.38807(4) 0.33909(3) 0.02428(15) Uani 1 1 d U . .
Cd2 Cd 1.5000 0.0000 0.0000 0.0425(2) Uani 1 2 d SU . .
N1 N 0.7706(6) 0.5726(5) 0.4242(4) 0.0351(12) Uani 1 1 d U . .
N2 N 1.3476(7) 1.1084(6) 0.6589(4) 0.0574(17) Uani 1 1 d U . .
N3 N 0.9380(7) 0.8953(5) 0.5877(4) 0.0467(13) Uani 1 1 d U . .
H3 H 0.8789 0.9232 0.6096 0.056 Uiso 1 1 calc R . .
N4 N 0.7055(6) 0.4655(5) 0.2349(4) 0.0375(12) Uani 1 1 d U . .
N5 N 0.5811(6) 0.8650(5) 0.0209(4) 0.0391(13) Uani 1 1 d U . .
N6 N 0.6948(7) 0.5992(5) 0.0488(4) 0.0452(13) Uani 1 1 d U . .
H6A H 0.7166 0.5616 0.0062 0.054 Uiso 1 1 calc R . .
N7 N 0.6860(6) 0.3279(5) 0.4513(3) 0.0357(12) Uani 1 1 d U . .
N8 N 0.7568(8) 0.4614(6) 0.9061(4) 0.0624(17) Uani 1 1 d U . .
N9 N 0.6180(7) 0.2674(6) 0.6674(4) 0.0477(13) Uani 1 1 d U . .
H9 H 0.5595 0.2027 0.6620 0.057 Uiso 1 1 calc R . .
O1 O 0.7863(5) 0.2553(4) 0.2680(3) 0.0380(11) Uani 1 1 d U . .
O2 O 0.9497(5) 0.4051(4) 0.3463(3) 0.0431(11) Uani 1 1 d U . .
O3 O 1.4481(5) 0.4164(5) 0.3483(3) 0.0509(14) Uani 1 1 d U . .
O4 O 1.4819(5) 0.2621(4) 0.2801(3) 0.0453(12) Uani 1 1 d U . .
O5 O 1.0771(6) -0.0716(5) 0.1378(4) 0.0662(14) Uani 1 1 d U A .
O6 O 1.3173(6) -0.0562(5) 0.0692(4) 0.0605(14) Uani 1 1 d U . .
O7 O 1.1964(9) -0.2130(7) -0.0299(5) 0.113(3) Uani 1 1 d U . .
O1W O 1.6313(7) 0.1333(5) 0.1174(4) 0.082(2) Uani 1 1 d U . .
H1WA H 1.7092 0.1678 0.1076 0.124 Uiso 1 1 d R . .
H1WC H 1.6424 0.1006 0.1509 0.124 Uiso 1 1 d R . .
O2W O 0.4346(7) 0.0264(6) 0.2342(4) 0.090(2) Uani 1 1 d . . .
H2WA H 0.3673 0.0065 0.2594 0.135 Uiso 1 1 d R . .
H2WB H 0.4303 0.0887 0.2322 0.135 Uiso 1 1 d R . .
O3W O 0.7838(14) 0.0209(9) 0.6852(8) 0.192(6) Uani 1 1 d . . .
H3WB H 0.8559 0.0469 0.7196 0.288 Uiso 1 1 d RD . .
H3WA H 0.770(18) 0.051(19) 0.654(9) 0.288 Uiso 1 1 d D . .
C1 C 0.9118(7) 0.3108(6) 0.2950(4) 0.0311(12) Uani 1 1 d U . .
C2 C 1.4033(7) 0.3190(7) 0.3007(5) 0.0360(14) Uani 1 1 d U . .
C3 C 1.0194(7) 0.2602(6) 0.2647(4) 0.0316(13) Uani 1 1 d U . .
C4 C 1.1558(7) 0.3115(6) 0.2965(4) 0.0318(13) Uani 1 1 d U . .
H4 H 1.1833 0.3782 0.3387 0.038 Uiso 1 1 calc R . .
C5 C 1.2531(7) 0.2649(6) 0.2663(4) 0.0337(13) Uani 1 1 d U . .
C6 C 1.2124(8) 0.1680(6) 0.2036(5) 0.0406(14) Uani 1 1 d U . .
H6 H 1.2787 0.1387 0.1825 0.049 Uiso 1 1 calc R . .
C7 C 1.0741(8) 0.1112(7) 0.1701(5) 0.0422(14) Uani 1 1 d U . .
C8 C 0.9780(8) 0.1590(6) 0.2017(4) 0.0415(14) Uani 1 1 d U . .
H8 H 0.8852 0.1234 0.1808 0.050 Uiso 1 1 calc R . .
C9 C 1.0373(9) 0.0012(7) 0.1049(5) 0.0588(17) Uani 1 1 d U . .
H9A H 0.9391 -0.0283 0.0860 0.071 Uiso 1 1 calc R . .
H9B H 1.0854 0.0103 0.0604 0.071 Uiso 1 1 calc R . .
C10 C 1.0926(11) -0.1671(9) 0.0801(6) 0.075(2) Uani 1 1 d U . .
H10 H 1.1221 -0.2050 0.1143 0.090 Uiso 0.473(14) 1 calc PR A 1
H10A H 1.0143 -0.1899 0.0380 0.090 Uiso 0.527(14) 1 d PR A 2
C11 C 1.2171(11) -0.1375(9) 0.0371(6) 0.0640(19) Uani 1 1 d U A .
C12 C 0.988(2) -0.248(2) 0.0317(15) 0.093(5) Uani 0.473(14) 1 d PU A 1
H12A H 0.9123 -0.2655 0.0601 0.140 Uiso 0.473(14) 1 calc PR A 1
H12B H 1.0147 -0.3134 0.0112 0.140 Uiso 0.473(14) 1 calc PR A 1
H12C H 0.9622 -0.2252 -0.0117 0.140 Uiso 0.473(14) 1 calc PR A 1
C12' C 1.056(2) -0.2527(17) 0.1161(13) 0.084(4) Uani 0.527(14) 1 d PU A 2
H12D H 0.9725 -0.2545 0.1374 0.126 Uiso 0.527(14) 1 calc PR A 2
H12E H 1.1284 -0.2379 0.1583 0.126 Uiso 0.527(14) 1 calc PR A 2
H12F H 1.0436 -0.3236 0.0768 0.126 Uiso 0.527(14) 1 calc PR A 2
C13 C 0.6977(8) 0.6192(6) 0.4749(4) 0.0393(14) Uani 1 1 d U . .
H13 H 0.6066 0.5775 0.4735 0.047 Uiso 1 1 calc R . .
C14 C 0.7504(8) 0.7265(6) 0.5294(5) 0.0407(15) Uani 1 1 d U . .
H14 H 0.6945 0.7561 0.5622 0.049 Uiso 1 1 calc R . .
C15 C 0.8854(8) 0.7881(6) 0.5343(5) 0.0389(14) Uani 1 1 d U . .
C16 C 0.9627(8) 0.7409(6) 0.4811(5) 0.0437(15) Uani 1 1 d U . .
H16 H 1.0544 0.7802 0.4813 0.052 Uiso 1 1 calc R . .
C17 C 0.8997(8) 0.6359(6) 0.4289(5) 0.0393(14) Uani 1 1 d U . .
H17 H 0.9520 0.6061 0.3934 0.047 Uiso 1 1 calc R . .
C18 C 1.3122(9) 0.9992(7) 0.6473(5) 0.0553(18) Uani 1 1 d U . .
H18 H 1.3812 0.9716 0.6583 0.066 Uiso 1 1 calc R . .
C19 C 1.1849(9) 0.9259(7) 0.6210(5) 0.0506(16) Uani 1 1 d U . .
H19 H 1.1700 0.8498 0.6098 0.061 Uiso 1 1 calc R . .
C20 C 1.0728(8) 0.9626(7) 0.6101(5) 0.0470(16) Uani 1 1 d U . .
C21 C 1.1095(9) 1.0790(7) 0.6279(5) 0.0530(17) Uani 1 1 d U . .
H21 H 1.0427 1.1121 0.6247 0.064 Uiso 1 1 calc R . .
C22 C 1.2455(9) 1.1429(7) 0.6499(5) 0.0574(18) Uani 1 1 d U . .
H22 H 1.2668 1.2194 0.6593 0.069 Uiso 1 1 calc R . .
C23 C 0.6360(8) 0.5359(6) 0.2351(4) 0.0392(14) Uani 1 1 d U . .
H23 H 0.5885 0.5530 0.2775 0.047 Uiso 1 1 calc R . .
C24 C 0.6304(8) 0.5841(6) 0.1772(4) 0.0402(14) Uani 1 1 d U . .
H24 H 0.5802 0.6323 0.1802 0.048 Uiso 1 1 calc R . .
C25 C 0.7004(8) 0.5601(6) 0.1142(4) 0.0394(14) Uani 1 1 d U . .
C26 C 0.7735(8) 0.4876(6) 0.1130(4) 0.0409(15) Uani 1 1 d U . .
H26 H 0.8224 0.4696 0.0714 0.049 Uiso 1 1 calc R . .
C27 C 0.7731(8) 0.4430(6) 0.1731(4) 0.0367(13) Uani 1 1 d U . .
H27 H 0.8223 0.3944 0.1714 0.044 Uiso 1 1 calc R . .
C28 C 0.5728(8) 0.7752(7) -0.0406(5) 0.0442(16) Uani 1 1 d U . .
H28 H 0.5401 0.7722 -0.0913 0.053 Uiso 1 1 calc R . .
C29 C 0.6101(8) 0.6872(7) -0.0326(5) 0.0446(15) Uani 1 1 d U . .
H29 H 0.6029 0.6266 -0.0771 0.054 Uiso 1 1 calc R . .
C30 C 0.6591(9) 0.6900(7) 0.0432(5) 0.0427(14) Uani 1 1 d U . .
C31 C 0.6656(8) 0.7819(6) 0.1066(5) 0.0456(15) Uani 1 1 d U . .
H31 H 0.6964 0.7866 0.1581 0.055 Uiso 1 1 calc R . .
C32 C 0.6267(8) 0.8660(6) 0.0934(5) 0.0419(15) Uani 1 1 d U . .
H32 H 0.6321 0.9272 0.1371 0.050 Uiso 1 1 calc R . .
C33 C 0.5782(8) 0.2442(6) 0.4569(5) 0.0414(15) Uani 1 1 d U . .
H33 H 0.5152 0.1990 0.4113 0.050 Uiso 1 1 calc R . .
C34 C 0.5574(8) 0.2227(7) 0.5277(4) 0.0435(16) Uani 1 1 d U . .
H34 H 0.4821 0.1631 0.5290 0.052 Uiso 1 1 calc R . .
C35 C 0.6482(8) 0.2895(6) 0.5971(4) 0.0389(14) Uani 1 1 d U . .
C36 C 0.7617(8) 0.3731(6) 0.5903(4) 0.0402(15) Uani 1 1 d U . .
H36 H 0.8278 0.4187 0.6345 0.048 Uiso 1 1 calc R . .
C37 C 0.7749(8) 0.3873(6) 0.5171(4) 0.0390(14) Uani 1 1 d U . .
H37 H 0.8527 0.4431 0.5135 0.047 Uiso 1 1 calc R . .
C38 C 0.7802(11) 0.5074(8) 0.8482(5) 0.0659(19) Uani 1 1 d U . .
H38 H 0.8301 0.5834 0.8626 0.079 Uiso 1 1 calc R . .
C39 C 0.7349(9) 0.4491(7) 0.7682(5) 0.0560(17) Uani 1 1 d U . .
H39 H 0.7488 0.4867 0.7307 0.067 Uiso 1 1 calc R . .
C40 C 0.6694(9) 0.3354(7) 0.7442(5) 0.0471(15) Uani 1 1 d U . .
C41 C 0.6475(9) 0.2874(7) 0.8053(5) 0.0470(16) Uani 1 1 d U . .
H41 H 0.6044 0.2105 0.7925 0.056 Uiso 1 1 calc R . .
C42 C 0.6880(9) 0.3508(7) 0.8823(5) 0.0525(17) Uani 1 1 d U . .
H42 H 0.6673 0.3162 0.9211 0.063 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
O4 Cd1 O1 87.35(17) 1_455 .
O4 Cd1 N1 133.35(18) 1_455 .
O1 Cd1 N1 139.11(18) . .
O4 Cd1 N7 92.1(2) 1_455 .
O1 Cd1 N7 94.18(18) . .
N1 Cd1 N7 88.7(2) . .
O4 Cd1 N4 90.6(2) 1_455 .
O1 Cd1 N4 90.73(18) . .
N1 Cd1 N4 85.9(2) . .
N7 Cd1 N4 174.5(2) . .
O4 Cd1 O2 140.38(16) 1_455 .
O1 Cd1 O2 53.10(17) . .
N1 Cd1 O2 86.26(18) . .
N7 Cd1 O2 88.93(18) . .
N4 Cd1 O2 92.02(18) . .
N5 Cd2 N5 180.00(12) 2_765 1_645
N5 Cd2 O1W 88.0(2) 2_765 .
N5 Cd2 O1W 92.0(2) 1_645 .
N5 Cd2 O1W 92.0(2) 2_765 2_855
N5 Cd2 O1W 88.0(2) 1_645 2_855
O1W Cd2 O1W 180.0(3) . 2_855
N5 Cd2 O6 90.6(2) 2_765 .
N5 Cd2 O6 89.4(2) 1_645 .
O1W Cd2 O6 90.6(2) . .
O1W Cd2 O6 89.4(2) 2_855 .
N5 Cd2 O6 89.4(2) 2_765 2_855
N5 Cd2 O6 90.6(2) 1_645 2_855
O1W Cd2 O6 89.4(2) . 2_855
O1W Cd2 O6 90.6(2) 2_855 2_855
O6 Cd2 O6 180.0(4) . 2_855
C17 N1 C13 115.4(7) . .
C17 N1 Cd1 118.9(4) . .
C13 N1 Cd1 125.5(5) . .
C22 N2 C18 114.5(8) . .
C20 N3 C15 127.9(7) . .
C20 N3 H3 116.0 . .
C15 N3 H3 116.0 . .
C23 N4 C27 116.3(6) . .
C23 N4 Cd1 118.2(5) . .
C27 N4 Cd1 125.4(4) . .
C28 N5 C32 116.9(6) . .
C28 N5 Cd2 119.6(5) . 1_465
C32 N5 Cd2 123.3(5) . 1_465
C30 N6 C25 129.2(6) . .
C30 N6 H6A 115.4 . .
C25 N6 H6A 115.4 . .
C37 N7 C33 116.4(6) . .
C37 N7 Cd1 120.8(5) . .
C33 N7 Cd1 121.7(5) . .
C38 N8 C42 115.8(8) . .
C40 N9 C35 128.4(7) . .
C40 N9 H9 115.8 . .
C35 N9 H9 115.8 . .
C1 O1 Cd1 97.5(4) . .
C1 O2 Cd1 87.0(4) . .
C2 O4 Cd1 102.7(5) . 1_655
C9 O5 C10 114.6(7) . .
C11 O6 Cd2 121.2(6) . .
Cd2 O1W H1WA 109.2 . .
Cd2 O1W H1WC 109.1 . .
H1WA O1W H1WC 109.5 . .
H2WA O2W H2WB 101.0 . .
H3WA O3W H3WB 123.1 . .
H3WA O3W H3WA 0(10) . .
H3WB O3W H3WA 123.1 . .
O2 C1 O1 122.4(6) . .
O2 C1 C3 118.8(7) . .
O1 C1 C3 118.8(7) . .
O3 C2 O4 121.5(7) . .
O3 C2 C5 120.7(6) . .
O4 C2 C5 117.8(7) . .
C4 C3 C8 119.5(6) . .
C4 C3 C1 121.7(7) . .
C8 C3 C1 118.8(7) . .
C3 C4 C5 120.6(7) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 119.5(7) . .
C6 C5 C2 118.9(6) . .
C4 C5 C2 121.7(7) . .
C5 C6 C7 122.1(7) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C8 C7 C6 117.5(7) . .
C8 C7 C9 123.8(7) . .
C6 C7 C9 118.6(7) . .
C7 C8 C3 120.8(7) . .
C7 C8 H8 119.6 . .
C3 C8 H8 119.6 . .
O5 C9 C7 106.6(7) . .
O5 C9 H9A 110.4 . .
C7 C9 H9A 110.4 . .
O5 C9 H9B 110.4 . .
C7 C9 H9B 110.4 . .
H9A C9 H9B 108.6 . .
C12 C10 C12' 73.9(14) . .
C12 C10 O5 122.9(13) . .
C12' C10 O5 104.4(11) . .
C12 C10 C11 111.1(13) . .
C12' C10 C11 126.6(12) . .
O5 C10 C11 113.5(8) . .
C12 C10 H10 101.9 . .
C12' C10 H10 32.0 . .
O5 C10 H10 101.9 . .
C11 C10 H10 101.9 . .
C12 C10 H10A 32.0 . .
C12' C10 H10A 103.3 . .
O5 C10 H10A 103.2 . .
C11 C10 H10A 103.1 . .
H10 C10 H10A 133.5 . .
O6 C11 O7 129.9(9) . .
O6 C11 C10 120.8(9) . .
O7 C11 C10 109.2(10) . .
C10 C12 H10A 47.3 . .
C10 C12 H12A 109.5 . .
H10A C12 H12A 110.0 . .
C10 C12 H12B 109.5 . .
H10A C12 H12B 139.4 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H10A C12 H12C 64.9 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C12' H12D 109.5 . .
C10 C12' H12E 109.5 . .
H12D C12' H12E 109.5 . .
C10 C12' H12F 109.5 . .
H12D C12' H12F 109.5 . .
H12E C12' H12F 109.5 . .
N1 C13 C14 123.7(7) . .
N1 C13 H13 118.1 . .
C14 C13 H13 118.1 . .
C15 C14 C13 119.2(7) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C14 C15 N3 119.5(6) . .
C14 C15 C16 117.7(7) . .
N3 C15 C16 122.7(7) . .
C17 C16 C15 118.1(7) . .
C17 C16 H16 120.9 . .
C15 C16 H16 120.9 . .
N1 C17 C16 125.7(7) . .
N1 C17 H17 117.1 . .
C16 C17 H17 117.1 . .
N2 C18 C19 124.9(9) . .
N2 C18 H18 117.5 . .
C19 C18 H18 117.5 . .
C18 C19 C20 120.8(8) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
N3 C20 C21 120.7(8) . .
N3 C20 C19 125.4(7) . .
C21 C20 C19 113.9(8) . .
C22 C21 C20 118.6(8) . .
C22 C21 H21 120.7 . .
C20 C21 H21 120.7 . .
N2 C22 C21 127.0(9) . .
N2 C22 H22 116.5 . .
C21 C22 H22 116.5 . .
N4 C23 C24 124.2(7) . .
N4 C23 H23 117.9 . .
C24 C23 H23 117.9 . .
C23 C24 C25 118.7(7) . .
C23 C24 H24 120.6 . .
C25 C24 H24 120.6 . .
C24 C25 C26 118.0(6) . .
C24 C25 N6 123.6(6) . .
C26 C25 N6 118.3(6) . .
C27 C26 C25 119.3(7) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
N4 C27 C26 123.5(7) . .
N4 C27 H27 118.3 . .
C26 C27 H27 118.3 . .
N5 C28 C29 123.4(7) . .
N5 C28 H28 118.3 . .
C29 C28 H28 118.3 . .
C28 C29 C30 119.1(7) . .
C28 C29 H29 120.4 . .
C30 C29 H29 120.4 . .
C31 C30 N6 125.3(7) . .
C31 C30 C29 117.3(7) . .
N6 C30 C29 117.4(7) . .
C32 C31 C30 119.9(8) . .
C32 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
N5 C32 C31 123.4(7) . .
N5 C32 H32 118.3 . .
C31 C32 H32 118.3 . .
N7 C33 C34 122.5(8) . .
N7 C33 H33 118.8 . .
C34 C33 H33 118.8 . .
C33 C34 C35 120.3(7) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C36 C35 C34 116.9(7) . .
C36 C35 N9 125.4(8) . .
C34 C35 N9 117.7(7) . .
C37 C36 C35 118.6(8) . .
C37 C36 H36 120.7 . .
C35 C36 H36 120.7 . .
N7 C37 C36 125.2(7) . .
N7 C37 H37 117.4 . .
C36 C37 H37 117.4 . .
N8 C38 C39 124.0(9) . .
N8 C38 H38 118.0 . .
C39 C38 H38 118.0 . .
C40 C39 C38 119.7(8) . .
C40 C39 H39 120.2 . .
C38 C39 H39 120.2 . .
N9 C40 C39 126.0(7) . .
N9 C40 C41 118.1(8) . .
C39 C40 C41 115.8(8) . .
C42 C41 C40 120.9(8) . .
C42 C41 H41 119.5 . .
C40 C41 H41 119.5 . .
N8 C42 C41 123.6(8) . .
N8 C42 H42 118.2 . .
C41 C42 H42 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.288(5) 1_455
Cd1 O1 2.332(4) .
Cd1 N1 2.333(6) .
Cd1 N7 2.340(6) .
Cd1 N4 2.346(6) .
Cd1 O2 2.567(5) .
Cd2 N5 2.301(6) 2_765
Cd2 N5 2.301(6) 1_645
Cd2 O1W 2.328(6) .
Cd2 O1W 2.328(6) 2_855
Cd2 O6 2.351(6) .
Cd2 O6 2.351(6) 2_855
N1 C17 1.325(9) .
N1 C13 1.338(8) .
N2 C22 1.290(10) .
N2 C18 1.328(10) .
N3 C20 1.368(10) .
N3 C15 1.382(9) .
N3 H3 0.8600 .
N4 C23 1.338(8) .
N4 C27 1.339(8) .
N5 C28 1.339(9) .
N5 C32 1.339(9) .
N5 Cd2 2.301(6) 1_465
N6 C30 1.388(9) .
N6 C25 1.403(8) .
N6 H6A 0.8600 .
N7 C37 1.321(9) .
N7 C33 1.341(9) .
N8 C38 1.333(10) .
N8 C42 1.342(10) .
N9 C40 1.369(10) .
N9 C35 1.388(8) .
N9 H9 0.8600 .
O1 C1 1.266(8) .
O2 C1 1.245(8) .
O3 C2 1.248(9) .
O4 C2 1.268(8) .
O4 Cd1 2.288(5) 1_655
O5 C9 1.406(10) .
O5 C10 1.437(10) .
O6 C11 1.208(11) .
O7 C11 1.271(11) .
O1W H1WA 0.8500 .
O1W H1WC 0.8500 .
O2W H2WA 0.8603 .
O2W H2WB 0.8501 .
O3W H3WA 0.80(11) .
O3W H3WB 0.8499 .
O3W H3WA 0.80(11) .
C1 C3 1.511(9) .
C2 C5 1.506(10) .
C3 C4 1.371(9) .
C3 C8 1.402(10) .
C4 C5 1.387(8) .
C4 H4 0.9300 .
C5 C6 1.364(10) .
C6 C7 1.401(10) .
C6 H6 0.9300 .
C7 C8 1.392(9) .
C7 C9 1.500(11) .
C8 H8 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C12 1.31(2) .
C10 C12' 1.42(2) .
C10 C11 1.534(13) .
C10 H10 0.9800 .
C10 H10A 0.9800 .
C12 H10A 0.7072 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C12' H12D 0.9600 .
C12' H12E 0.9600 .
C12' H12F 0.9600 .
C13 C14 1.390(10) .
C13 H13 0.9300 .
C14 C15 1.368(10) .
C14 H14 0.9300 .
C15 C16 1.400(9) .
C16 C17 1.363(10) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.337(11) .
C18 H18 0.9300 .
C19 C20 1.410(11) .
C19 H19 0.9300 .
C20 C21 1.403(11) .
C21 C22 1.367(12) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.362(9) .
C23 H23 0.9300 .
C24 C25 1.375(9) .
C24 H24 0.9300 .
C25 C26 1.388(9) .
C26 C27 1.357(9) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.374(10) .
C28 H28 0.9300 .
C29 C30 1.397(10) .
C29 H29 0.9300 .
C30 C31 1.379(10) .
C31 C32 1.367(10) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.377(10) .
C33 H33 0.9300 .
C34 C35 1.387(10) .
C34 H34 0.9300 .
C35 C36 1.383(10) .
C36 C37 1.370(9) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.381(11) .
C38 H38 0.9300 .
C39 C40 1.372(11) .
C39 H39 0.9300 .
C40 C41 1.399(10) .
C41 C42 1.345(11) .
C41 H41 0.9300 .
C42 H42 0.9300 .
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
O4 Cd1 N1 C17 -158.8(5) 1_455
O1 Cd1 N1 C17 14.6(7) .
N7 Cd1 N1 C17 109.5(6) .
N4 Cd1 N1 C17 -71.8(6) .
O2 Cd1 N1 C17 20.5(6) .
O4 Cd1 N1 C13 27.0(7) 1_455
O1 Cd1 N1 C13 -159.7(5) .
N7 Cd1 N1 C13 -64.7(6) .
N4 Cd1 N1 C13 114.0(6) .
O2 Cd1 N1 C13 -153.7(6) .
O4 Cd1 N4 C23 78.4(6) 1_455
O1 Cd1 N4 C23 165.8(6) .
N1 Cd1 N4 C23 -55.0(6) .
O2 Cd1 N4 C23 -141.1(6) .
O4 Cd1 N4 C27 -99.7(6) 1_455
O1 Cd1 N4 C27 -12.4(6) .
N1 Cd1 N4 C27 126.8(6) .
O2 Cd1 N4 C27 40.7(6) .
O4 Cd1 N7 C37 -166.6(5) 1_455
O1 Cd1 N7 C37 105.9(5) .
N1 Cd1 N7 C37 -33.2(5) .
O2 Cd1 N7 C37 53.1(5) .
O4 Cd1 N7 C33 1.4(5) 1_455
O1 Cd1 N7 C33 -86.1(5) .
N1 Cd1 N7 C33 134.8(5) .
O2 Cd1 N7 C33 -139.0(5) .
O4 Cd1 O1 C1 -178.6(4) 1_455
N1 Cd1 O1 C1 6.3(5) .
N7 Cd1 O1 C1 -86.6(4) .
N4 Cd1 O1 C1 90.9(4) .
O2 Cd1 O1 C1 -1.1(4) .
O4 Cd1 O2 C1 5.1(5) 1_455
O1 Cd1 O2 C1 1.1(4) .
N1 Cd1 O2 C1 -174.0(4) .
N7 Cd1 O2 C1 97.2(4) .
N4 Cd1 O2 C1 -88.3(4) .
N5 Cd2 O6 C11 99.9(7) 2_765
N5 Cd2 O6 C11 -80.1(7) 1_645
O1W Cd2 O6 C11 -172.2(7) .
O1W Cd2 O6 C11 7.8(7) 2_855
Cd1 O2 C1 O1 -2.0(7) .
Cd1 O2 C1 C3 178.8(6) .
Cd1 O1 C1 O2 2.2(8) .
Cd1 O1 C1 C3 -178.6(5) .
Cd1 O4 C2 O3 -5.5(8) 1_655
Cd1 O4 C2 C5 174.8(5) 1_655
O2 C1 C3 C4 5.0(10) .
O1 C1 C3 C4 -174.2(6) .
O2 C1 C3 C8 -174.0(7) .
O1 C1 C3 C8 6.7(10) .
C8 C3 C4 C5 0.7(11) .
C1 C3 C4 C5 -178.3(6) .
C3 C4 C5 C6 1.0(11) .
C3 C4 C5 C2 -179.3(6) .
O3 C2 C5 C6 167.5(7) .
O4 C2 C5 C6 -12.8(10) .
O3 C2 C5 C4 -12.2(11) .
O4 C2 C5 C4 167.5(7) .
C4 C5 C6 C7 -2.3(12) .
C2 C5 C6 C7 178.0(7) .
C5 C6 C7 C8 1.8(12) .
C5 C6 C7 C9 -176.0(7) .
C6 C7 C8 C3 0.0(11) .
C9 C7 C8 C3 177.7(8) .
C4 C3 C8 C7 -1.2(11) .
C1 C3 C8 C7 177.8(7) .
C10 O5 C9 C7 -160.5(7) .
C8 C7 C9 O5 -116.1(8) .
C6 C7 C9 O5 61.5(10) .
C9 O5 C10 C12 -68.6(18) .
C9 O5 C10 C12' -148.6(12) .
C9 O5 C10 C11 69.9(11) .
Cd2 O6 C11 O7 10.3(16) .
Cd2 O6 C11 C10 -174.1(7) .
C12 C10 C11 O6 171.2(15) .
C12' C10 C11 O6 -103.5(16) .
O5 C10 C11 O6 27.8(14) .
C12 C10 C11 O7 -12.3(18) .
C12' C10 C11 O7 72.9(17) .
O5 C10 C11 O7 -155.7(9) .
C17 N1 C13 C14 0.0(11) .
Cd1 N1 C13 C14 174.4(6) .
N1 C13 C14 C15 -2.1(12) .
C13 C14 C15 N3 179.3(7) .
C13 C14 C15 C16 2.7(11) .
C20 N3 C15 C14 168.9(8) .
C20 N3 C15 C16 -14.7(13) .
C14 C15 C16 C17 -1.3(11) .
N3 C15 C16 C17 -177.8(7) .
C13 N1 C17 C16 1.5(12) .
Cd1 N1 C17 C16 -173.3(6) .
C15 C16 C17 N1 -0.9(12) .
C22 N2 C18 C19 6.2(13) .
N2 C18 C19 C20 -5.8(14) .
C15 N3 C20 C21 145.7(8) .
C15 N3 C20 C19 -37.1(14) .
C18 C19 C20 N3 -176.3(8) .
C18 C19 C20 C21 1.0(12) .
N3 C20 C21 C22 -179.9(8) .
C19 C20 C21 C22 2.7(12) .
C18 N2 C22 C21 -2.0(14) .
C20 C21 C22 N2 -2.3(15) .
C27 N4 C23 C24 0.2(12) .
Cd1 N4 C23 C24 -178.1(6) .
N4 C23 C24 C25 -0.2(13) .
C23 C24 C25 C26 0.0(12) .
C23 C24 C25 N6 175.8(8) .
C30 N6 C25 C24 21.4(14) .
C30 N6 C25 C26 -162.8(8) .
C24 C25 C26 C27 0.2(12) .
N6 C25 C26 C27 -175.8(7) .
C23 N4 C27 C26 0.0(12) .
Cd1 N4 C27 C26 178.2(6) .
C25 C26 C27 N4 -0.2(13) .
C32 N5 C28 C29 -1.0(12) .
Cd2 N5 C28 C29 -175.5(6) 1_465
N5 C28 C29 C30 0.2(13) .
C25 N6 C30 C31 23.1(14) .
C25 N6 C30 C29 -155.6(8) .
C28 C29 C30 C31 0.7(12) .
C28 C29 C30 N6 179.6(7) .
N6 C30 C31 C32 -179.6(8) .
C29 C30 C31 C32 -0.9(12) .
C28 N5 C32 C31 0.8(12) .
Cd2 N5 C32 C31 175.1(6) 1_465
C30 C31 C32 N5 0.1(13) .
C37 N7 C33 C34 2.2(10) .
Cd1 N7 C33 C34 -166.3(5) .
N7 C33 C34 C35 1.0(12) .
C33 C34 C35 C36 -3.3(11) .
C33 C34 C35 N9 176.7(7) .
C40 N9 C35 C36 17.7(12) .
C40 N9 C35 C34 -162.3(8) .
C34 C35 C36 C37 2.3(11) .
N9 C35 C36 C37 -177.7(7) .
C33 N7 C37 C36 -3.2(11) .
Cd1 N7 C37 C36 165.4(6) .
C35 C36 C37 N7 1.0(11) .
C42 N8 C38 C39 2.0(14) .
N8 C38 C39 C40 -4.5(15) .
C35 N9 C40 C39 17.5(14) .
C35 N9 C40 C41 -166.4(7) .
C38 C39 C40 N9 179.3(9) .
C38 C39 C40 C41 3.0(13) .
N9 C40 C41 C42 -175.9(8) .
C39 C40 C41 C42 0.6(12) .
C38 N8 C42 C41 2.0(14) .
C40 C41 C42 N8 -3.3(14) .
