#------------------------------------------------------------------------------
#$Date: 2019-10-28 05:42:45 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219757 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/45/4514573.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_4514573
loop_
_publ_author_name
'Zhang, Ying'
'Meng, Xiao-Qing'
'Ding, Hao-Jing'
'Wang, Xi'
'Yu, Mei-Hui'
'Zhang, Shu-Ming'
'Chang, Ze'
'Bu, Xian-He'
_publ_section_title
;
 Rational Construction of Breathing Metal-Organic Frameworks through
 Synergy of a Stretchy Ligand and Highly Variable π-π Interaction.
;
_journal_issue                   23
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              20995
_journal_page_last               21003
_journal_paper_doi               10.1021/acsami.9b04759
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C64 H40 Cd2 N16 O8'
_chemical_formula_sum            'C64 H40 Cd2 N16 O8'
_chemical_formula_weight         1385.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-04-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                99.028(2)
_cell_angle_beta                 113.269(2)
_cell_angle_gamma                92.474(2)
_cell_formula_units_Z            2
_cell_length_a                   14.7847(4)
_cell_length_b                   15.6515(3)
_cell_length_c                   18.4365(5)
_cell_measurement_reflns_used    27281
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      74.2390
_cell_measurement_theta_min      4.2860
_cell_volume                     3844.60(18)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.00(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45088
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.413
_diffrn_reflns_theta_min         4.104
_exptl_absorpt_coefficient_mu    4.889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.186
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         15179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1042P)²+4.5335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13683
_reflns_number_total             15179
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am9b04759_si_003.cif
_cod_data_source_block           1'a
_cod_original_cell_volume        3844.60(17)
_cod_database_code               4514573
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.641
_shelx_estimated_absorpt_t_min   0.548
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
 C36(H36), C38(H38), C39(H39), C41(H41), C42(H42), C45(H45), C46(H46), C48(H48),
  C49(H49), C52(H52), C53(H53), C55(H55), C56(H56), C59(H59), C60(H60),
 C62(H62), C63(H63)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Cd1 Cd 0.63365(2) 0.06755(2) 0.54528(2) 0.03074(9) Uani 1 1 d .
Cd2 Cd 1.86727(2) 0.43311(2) 0.94030(2) 0.02966(9) Uani 1 1 d .
O1 O 0.7882(2) 0.15872(18) 0.61545(19) 0.0436(6) Uani 1 1 d .
O2 O 0.78869(18) 0.02712(17) 0.55222(17) 0.0427(6) Uani 1 1 d .
O3 O 1.74780(18) 0.36658(17) 0.97989(16) 0.0391(6) Uani 1 1 d .
O4 O 1.7287(2) 0.3380(2) 0.85305(18) 0.0519(8) Uani 1 1 d .
O5 O 0.55636(19) 0.18427(19) 0.57735(16) 0.0417(6) Uani 1 1 d .
O6 O 0.4410(2) 0.07543(16) 0.50409(17) 0.0414(6) Uani 1 1 d .
O7 O 0.02667(18) 0.50892(17) 0.92899(14) 0.0366(5) Uani 1 1 d .
O8 O -0.10502(19) 0.43972(18) 0.82541(16) 0.0391(6) Uani 1 1 d .
N1 N 0.4211(2) 0.0547(2) 0.11118(18) 0.0338(6) Uani 1 1 d .
N2 N 0.3267(2) 0.14459(19) 0.02292(18) 0.0336(6) Uani 1 1 d .
N3 N 0.3960(2) 0.19561(19) 0.16381(18) 0.0344(6) Uani 1 1 d .
N4 N 0.5863(2) 0.0867(2) 0.41421(18) 0.0348(6) Uani 1 1 d .
N5 N 0.3363(3) -0.1224(2) -0.1654(2) 0.0527(9) Uani 1 1 d .
N6 N 0.2036(2) 0.43794(19) 0.06171(19) 0.0343(6) Uani 1 1 d .
N7 N 0.8305(2) 0.06884(18) 0.97576(18) 0.0333(6) Uani 1 1 d .
N8 N 0.9226(2) -0.01896(19) 1.06723(18) 0.0341(6) Uani 1 1 d .
N9 N 0.8565(2) -0.07355(19) 0.92656(18) 0.0325(6) Uani 1 1 d .
N10 N 0.6743(2) 0.0367(2) 0.67272(18) 0.0351(6) Uani 1 1 d .
N11 N 0.9216(4) 0.2551(3) 1.2499(3) 0.0763(14) Uani 1 1 d .
N12 N 1.0431(2) -0.31389(19) 1.04044(18) 0.0333(6) Uani 1 1 d .
N13 N 1.2553(2) 0.1453(2) 0.7366(2) 0.0411(7) Uani 1 1 d .
N14 N 1.2976(2) 0.1930(2) 0.80559(19) 0.0401(7) Uani 1 1 d .
N15 N 0.1879(2) 0.3339(2) 0.6282(2) 0.0400(7) Uani 1 1 d .
N16 N 0.2227(2) 0.4008(2) 0.6825(2) 0.0426(7) Uani 1 1 d .
C1 C 0.4331(2) 0.1200(2) 0.1719(2) 0.0308(7) Uani 1 1 d .
C2 C 0.3684(3) 0.0709(2) 0.0374(2) 0.0330(7) Uani 1 1 d .
C3 C 0.3418(2) 0.2040(2) 0.0879(2) 0.0314(7) Uani 1 1 d .
C4 C 0.4904(3) 0.1081(2) 0.2554(2) 0.0328(7) Uani 1 1 d .
C5 C 0.5332(3) 0.0327(3) 0.2731(2) 0.0394(8) Uani 1 1 d .
H5 H 0.530219 -0.011858 0.232051 0.047 Uiso 1 1 calc R
C6 C 0.5804(3) 0.0248(3) 0.3529(2) 0.0390(8) Uani 1 1 d .
H6 H 0.609441 -0.025725 0.364365 0.047 Uiso 1 1 calc R
C7 C 0.5458(3) 0.1597(2) 0.3964(2) 0.0386(8) Uani 1 1 d .
H7 H 0.550007 0.203463 0.438464 0.046 Uiso 1 1 calc R
C8 C 0.4980(3) 0.1731(2) 0.3187(2) 0.0385(8) Uani 1 1 d .
H8 H 0.471393 0.224969 0.308901 0.046 Uiso 1 1 calc R
C9 C 0.3556(3) 0.0032(2) -0.0323(2) 0.0354(7) Uani 1 1 d .
C10 C 0.3937(3) -0.0757(2) -0.0225(2) 0.0391(8) Uani 1 1 d .
H10 H 0.426486 -0.087926 0.028672 0.047 Uiso 1 1 calc R
C11 C 0.3823(3) -0.1363(3) -0.0904(3) 0.0480(10) Uani 1 1 d .
H11 H 0.407993 -0.189005 -0.083192 0.058 Uiso 1 1 calc R
C12 C 0.2992(4) -0.0464(3) -0.1738(3) 0.0521(10) Uani 1 1 d .
H12 H 0.266473 -0.035947 -0.225620 0.063 Uiso 1 1 calc R
C13 C 0.3062(3) 0.0177(3) -0.1103(2) 0.0443(9) Uani 1 1 d .
H13 H 0.278661 0.069366 -0.119553 0.053 Uiso 1 1 calc R
C14 C 0.2953(2) 0.2857(2) 0.0779(2) 0.0323(7) Uani 1 1 d .
C15 C 0.2456(3) 0.3064(2) 0.0023(2) 0.0332(7) Uani 1 1 d .
H15 H 0.242652 0.269914 -0.043772 0.040 Uiso 1 1 calc R
C16 C 0.2007(3) 0.3820(2) -0.0029(2) 0.0336(7) Uani 1 1 d .
H16 H 0.166747 0.395077 -0.053556 0.040 Uiso 1 1 calc R
C17 C 0.2520(3) 0.4182(3) 0.1341(2) 0.0404(8) Uani 1 1 d .
H17 H 0.254439 0.456194 0.179168 0.049 Uiso 1 1 calc R
C18 C 0.2988(3) 0.3437(3) 0.1450(2) 0.0408(8) Uani 1 1 d .
H18 H 0.332155 0.332363 0.196461 0.049 Uiso 1 1 calc R
C19 C 0.8206(3) 0.0031(2) 0.9162(2) 0.0319(7) Uani 1 1 d .
C20 C 0.8821(3) 0.0541(2) 1.0505(2) 0.0346(7) Uani 1 1 d .
C21 C 0.9082(3) -0.0801(2) 1.0035(2) 0.0306(7) Uani 1 1 d .
C22 C 0.7675(3) 0.0147(2) 0.8317(2) 0.0327(7) Uani 1 1 d .
C23 C 0.7354(3) 0.0941(3) 0.8145(2) 0.0395(8) Uani 1 1 d .
H23 H 0.743722 0.140598 0.855611 0.047 Uiso 1 1 calc R
C24 C 0.6905(3) 0.1025(3) 0.7345(2) 0.0395(8) Uani 1 1 d .
H24 H 0.670708 0.156174 0.723033 0.047 Uiso 1 1 calc R
C25 C 0.7045(3) -0.0397(2) 0.6901(2) 0.0365(8) Uani 1 1 d .
H25 H 0.693382 -0.085761 0.647851 0.044 Uiso 1 1 calc R
C26 C 0.7518(3) -0.0536(2) 0.7685(2) 0.0357(7) Uani 1 1 d .
H26 H 0.772524 -0.107457 0.778313 0.043 Uiso 1 1 calc R
C27 C 0.8957(3) 0.1247(2) 1.1193(2) 0.0398(8) Uani 1 1 d .
C28 C 0.8517(4) 0.2003(3) 1.1071(3) 0.0483(10) Uani 1 1 d .
H28 H 0.813174 0.208855 1.055586 0.058 Uiso 1 1 calc R
C29 C 0.8666(5) 0.2629(3) 1.1741(3) 0.0655(14) Uani 1 1 d .
H29 H 0.836594 0.313575 1.165868 0.079 Uiso 1 1 calc R
C30 C 0.9642(5) 0.1821(3) 1.2598(3) 0.0729(16) Uani 1 1 d .
H30 H 1.003897 0.175971 1.311881 0.087 Uiso 1 1 calc R
C31 C 0.9533(4) 0.1150(3) 1.1976(3) 0.0547(11) Uani 1 1 d .
H31 H 0.983473 0.064640 1.207770 0.066 Uiso 1 1 calc R
C32 C 0.9531(3) -0.1622(2) 1.0172(2) 0.0324(7) Uani 1 1 d .
C33 C 1.0050(3) -0.1782(2) 1.0945(2) 0.0368(8) Uani 1 1 d .
H33 H 1.010080 -0.138344 1.139401 0.044 Uiso 1 1 calc R
C34 C 1.0488(3) -0.2544(2) 1.1032(2) 0.0372(8) Uani 1 1 d .
H34 H 1.083596 -0.264776 1.154790 0.045 Uiso 1 1 calc R
C35 C 0.9927(3) -0.2987(2) 0.9657(2) 0.0359(7) Uani 1 1 d .
H35 H 0.988604 -0.339753 0.921839 0.043 Uiso 1 1 calc R
C36 C 0.9471(3) -0.2240(2) 0.9521(2) 0.0337(7) Uani 1 1 d .
H36 H 0.912799 -0.215259 0.899862 0.040 Uiso 1 1 calc R
C37 C 1.1498(3) 0.1332(3) 0.7079(2) 0.0375(8) Uani 1 1 d .
C38 C 1.0967(3) 0.1905(3) 0.7357(3) 0.0476(10) Uani 1 1 d .
H38 H 1.129513 0.236725 0.778139 0.057 Uiso 1 1 calc R
C39 C 0.9941(3) 0.1781(3) 0.6995(3) 0.0455(9) Uani 1 1 d .
H39 H 0.958245 0.217336 0.717070 0.055 Uiso 1 1 calc R
C40 C 0.9442(3) 0.1083(2) 0.6375(2) 0.0346(7) Uani 1 1 d .
C41 C 0.9985(3) 0.0513(3) 0.6103(3) 0.0461(10) Uani 1 1 d .
H41 H 0.965938 0.004127 0.568705 0.055 Uiso 1 1 calc R
C42 C 1.1010(3) 0.0648(3) 0.6450(3) 0.0493(10) Uani 1 1 d .
H42 H 1.137143 0.027521 0.625674 0.059 Uiso 1 1 calc R
C43 C 0.8330(3) 0.0978(2) 0.5991(2) 0.0360(8) Uani 1 1 d .
C44 C 1.4010(3) 0.2155(3) 0.8300(2) 0.0408(8) Uani 1 1 d .
C45 C 1.4570(3) 0.2477(3) 0.9115(2) 0.0408(8) Uani 1 1 d .
H45 H 1.428576 0.246484 0.948273 0.049 Uiso 1 1 calc R
C46 C 1.5553(3) 0.2816(3) 0.9375(2) 0.0385(8) Uani 1 1 d .
H46 H 1.593422 0.301997 0.991954 0.046 Uiso 1 1 calc R
C47 C 1.5968(3) 0.2851(3) 0.8819(2) 0.0374(8) Uani 1 1 d .
C48 C 1.5409(3) 0.2510(3) 0.8008(3) 0.0485(10) Uani 1 1 d .
H48 H 1.569252 0.252165 0.763961 0.058 Uiso 1 1 calc R
C49 C 1.4433(3) 0.2155(3) 0.7744(2) 0.0474(10) Uani 1 1 d .
H49 H 1.406386 0.191993 0.720343 0.057 Uiso 1 1 calc R
C50 C 1.6980(3) 0.3324(3) 0.9074(2) 0.0384(8) Uani 1 1 d .
C51 C 0.2583(3) 0.2975(2) 0.6009(2) 0.0367(8) Uani 1 1 d .
C52 C 0.3534(3) 0.3365(3) 0.6212(3) 0.0468(10) Uani 1 1 d .
H52 H 0.372515 0.393761 0.648983 0.056 Uiso 1 1 calc R
C53 C 0.4196(3) 0.2902(3) 0.6002(2) 0.0429(9) Uani 1 1 d .
H53 H 0.483266 0.316358 0.613796 0.052 Uiso 1 1 calc R
C54 C 0.3912(3) 0.2045(2) 0.5587(2) 0.0317(7) Uani 1 1 d .
C55 C 0.2948(3) 0.1674(2) 0.5350(2) 0.0361(8) Uani 1 1 d .
H55 H 0.274479 0.111080 0.505114 0.043 Uiso 1 1 calc R
C56 C 0.2289(3) 0.2142(2) 0.5559(2) 0.0378(8) Uani 1 1 d .
H56 H 0.163999 0.189337 0.539542 0.045 Uiso 1 1 calc R
C57 C 0.4673(3) 0.1512(2) 0.5454(2) 0.0330(7) Uani 1 1 d .
C58 C 0.1542(3) 0.4279(3) 0.7167(2) 0.0402(8) Uani 1 1 d .
C59 C 0.1950(3) 0.4844(2) 0.7899(2) 0.0395(8) Uani 1 1 d .
H59 H 0.259987 0.510378 0.809292 0.047 Uiso 1 1 calc R
C60 C 0.1391(3) 0.5028(2) 0.8349(2) 0.0346(7) Uani 1 1 d .
H60 H 0.167136 0.539558 0.884918 0.042 Uiso 1 1 calc R
C61 C 0.0419(3) 0.4660(2) 0.8048(2) 0.0328(7) Uani 1 1 d .
C62 C -0.0011(3) 0.4147(3) 0.7279(2) 0.0467(10) Uani 1 1 d .
H62 H -0.067895 0.393308 0.706109 0.056 Uiso 1 1 calc R
C63 C 0.0550(3) 0.3956(3) 0.6839(2) 0.0491(10) Uani 1 1 d .
H63 H 0.026223 0.361267 0.632682 0.059 Uiso 1 1 calc R
C64 C -0.0162(3) 0.4731(2) 0.8558(2) 0.0307(7) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Cd1 C43 27.49(10) . .
O2 Cd1 O1 55.15(9) . .
O2 Cd1 C43 27.79(10) . .
O5 Cd1 O1 87.96(10) . .
O5 Cd1 O2 142.87(9) . .
O5 Cd1 O6 124.79(10) . 2_656
O5 Cd1 N10 89.57(10) . .
O5 Cd1 C43 115.45(11) . .
O6 Cd1 O1 144.95(9) 2_656 .
O6 Cd1 O2 92.12(9) 2_656 .
O6 Cd1 C43 118.48(10) 2_656 .
N4 Cd1 O1 103.23(11) . .
N4 Cd1 O2 91.82(10) . .
N4 Cd1 O5 92.95(10) . .
N4 Cd1 O6 88.52(11) . 2_656
N4 Cd1 N10 175.23(11) . .
N4 Cd1 C43 100.35(11) . .
N10 Cd1 O1 80.90(11) . .
N10 Cd1 O2 88.61(10) . .
N10 Cd1 O6 86.71(11) . 2_656
N10 Cd1 C43 82.18(11) . .
O3 Cd2 C50 27.77(11) . .
O4 Cd2 O3 55.61(10) . .
O4 Cd2 O8 84.40(10) . 1_755
O4 Cd2 N12 88.38(11) . 2_857
O4 Cd2 C50 27.93(11) . .
O7 Cd2 O3 93.06(9) 2_767 .
O7 Cd2 O4 147.86(10) 2_767 .
O7 Cd2 O8 126.78(9) 2_767 1_755
O7 Cd2 N6 87.13(10) 2_767 2_766
O7 Cd2 N12 84.76(10) 2_767 2_857
O7 Cd2 C50 120.74(11) 2_767 .
O8 Cd2 O3 139.98(9) 1_755 .
O8 Cd2 N12 89.46(10) 1_755 2_857
O8 Cd2 C50 112.21(11) 1_755 .
N6 Cd2 O3 91.36(10) 2_766 .
N6 Cd2 O4 99.47(11) 2_766 .
N6 Cd2 O8 93.96(10) 2_766 1_755
N6 Cd2 N12 171.70(11) 2_766 2_857
N6 Cd2 C50 94.57(11) 2_766 .
N12 Cd2 O3 90.86(10) 2_857 .
N12 Cd2 C50 91.12(11) 2_857 .
C43 O1 Cd1 90.2(2) . .
C43 O2 Cd1 91.3(2) . .
C50 O3 Cd2 88.7(2) . .
C50 O4 Cd2 92.9(2) . .
C57 O5 Cd1 100.8(2) . .
C57 O6 Cd1 161.6(2) . 2_656
C64 O7 Cd2 168.8(2) . 2_767
C64 O8 Cd2 101.1(2) . 1_355
C1 N1 C2 114.8(3) . .
C3 N2 C2 115.3(3) . .
C1 N3 C3 115.3(3) . .
C6 N4 Cd1 124.9(2) . .
C6 N4 C7 117.5(3) . .
C7 N4 Cd1 116.5(2) . .
C11 N5 C12 116.8(4) . .
C16 N6 Cd2 126.1(2) . 2_766
C17 N6 Cd2 116.2(3) . 2_766
C17 N6 C16 117.7(3) . .
C19 N7 C20 115.0(3) . .
C21 N8 C20 115.2(3) . .
C21 N9 C19 114.8(3) . .
C24 N10 Cd1 119.0(2) . .
C25 N10 Cd1 121.4(2) . .
C25 N10 C24 117.7(3) . .
C30 N11 C29 116.5(4) . .
C34 N12 Cd2 120.8(2) . 2_857
C34 N12 C35 118.6(3) . .
C35 N12 Cd2 120.3(2) . 2_857
N14 N13 C37 113.5(3) . .
N13 N14 C44 113.9(3) . .
N16 N15 C51 114.3(3) . .
N15 N16 C58 112.6(3) . .
N1 C1 C4 118.6(3) . .
N3 C1 N1 125.2(3) . .
N3 C1 C4 116.2(3) . .
N1 C2 C9 117.6(3) . .
N2 C2 N1 124.5(3) . .
N2 C2 C9 117.9(3) . .
N2 C3 N3 124.8(3) . .
N2 C3 C14 119.1(3) . .
N3 C3 C14 116.1(3) . .
C5 C4 C1 122.5(3) . .
C8 C4 C1 119.0(3) . .
C8 C4 C5 118.4(3) . .
C4 C5 H5 120.6 . .
C6 C5 C4 118.8(4) . .
C6 C5 H5 120.6 . .
N4 C6 C5 123.1(3) . .
N4 C6 H6 118.5 . .
C5 C6 H6 118.5 . .
N4 C7 H7 118.4 . .
N4 C7 C8 123.1(4) . .
C8 C7 H7 118.4 . .
C4 C8 H8 120.5 . .
C7 C8 C4 119.1(3) . .
C7 C8 H8 120.5 . .
C10 C9 C2 121.4(3) . .
C10 C9 C13 118.0(4) . .
C13 C9 C2 120.5(3) . .
C9 C10 H10 120.5 . .
C9 C10 C11 119.0(4) . .
C11 C10 H10 120.5 . .
N5 C11 C10 123.3(4) . .
N5 C11 H11 118.3 . .
C10 C11 H11 118.3 . .
N5 C12 H12 117.9 . .
N5 C12 C13 124.3(4) . .
C13 C12 H12 117.9 . .
C9 C13 H13 120.8 . .
C12 C13 C9 118.5(4) . .
C12 C13 H13 120.8 . .
C15 C14 C3 121.7(3) . .
C15 C14 C18 118.1(3) . .
C18 C14 C3 120.1(3) . .
C14 C15 H15 120.7 . .
C16 C15 C14 118.6(3) . .
C16 C15 H15 120.7 . .
N6 C16 C15 123.4(3) . .
N6 C16 H16 118.3 . .
C15 C16 H16 118.3 . .
N6 C17 H17 118.6 . .
N6 C17 C18 122.9(4) . .
C18 C17 H17 118.6 . .
C14 C18 H18 120.4 . .
C17 C18 C14 119.2(3) . .
C17 C18 H18 120.4 . .
N7 C19 N9 124.9(3) . .
N7 C19 C22 118.6(3) . .
N9 C19 C22 116.5(3) . .
N7 C20 C27 117.6(3) . .
N8 C20 N7 124.9(3) . .
N8 C20 C27 117.6(3) . .
N8 C21 N9 125.3(3) . .
N8 C21 C32 118.3(3) . .
N9 C21 C32 116.4(3) . .
C23 C22 C19 121.0(3) . .
C23 C22 C26 118.9(3) . .
C26 C22 C19 120.2(3) . .
C22 C23 H23 120.8 . .
C22 C23 C24 118.5(4) . .
C24 C23 H23 120.8 . .
N10 C24 C23 123.2(3) . .
N10 C24 H24 118.4 . .
C23 C24 H24 118.4 . .
N10 C25 H25 118.5 . .
N10 C25 C26 123.0(3) . .
C26 C25 H25 118.5 . .
C22 C26 C25 118.7(3) . .
C22 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
C28 C27 C20 121.1(4) . .
C28 C27 C31 118.9(4) . .
C31 C27 C20 120.0(4) . .
C27 C28 H28 121.0 . .
C27 C28 C29 118.0(5) . .
C29 C28 H28 121.0 . .
N11 C29 C28 124.2(5) . .
N11 C29 H29 117.9 . .
C28 C29 H29 117.9 . .
N11 C30 H30 117.9 . .
N11 C30 C31 124.2(5) . .
C31 C30 H30 117.9 . .
C27 C31 H31 120.9 . .
C30 C31 C27 118.1(5) . .
C30 C31 H31 120.9 . .
C33 C32 C21 121.7(3) . .
C36 C32 C21 119.8(3) . .
C36 C32 C33 118.4(3) . .
C32 C33 H33 120.6 . .
C34 C33 C32 118.8(3) . .
C34 C33 H33 120.6 . .
N12 C34 C33 122.7(3) . .
N12 C34 H34 118.6 . .
C33 C34 H34 118.6 . .
N12 C35 H35 118.9 . .
N12 C35 C36 122.1(3) . .
C36 C35 H35 118.9 . .
C32 C36 H36 120.3 . .
C35 C36 C32 119.3(3) . .
C35 C36 H36 120.3 . .
C38 C37 N13 123.1(3) . .
C42 C37 N13 116.4(3) . .
C42 C37 C38 120.3(3) . .
C37 C38 H38 120.4 . .
C39 C38 C37 119.3(4) . .
C39 C38 H38 120.4 . .
C38 C39 H39 119.5 . .
C38 C39 C40 121.0(4) . .
C40 C39 H39 119.5 . .
C39 C40 C41 119.1(3) . .
C39 C40 C43 119.3(3) . .
C41 C40 C43 121.5(3) . .
C40 C41 H41 120.0 . .
C42 C41 C40 120.0(4) . .
C42 C41 H41 120.0 . .
C37 C42 C41 120.3(4) . .
C37 C42 H42 119.8 . .
C41 C42 H42 119.8 . .
O1 C43 Cd1 62.3(2) . .
O1 C43 O2 122.8(3) . .
O1 C43 C40 118.9(3) . .
O2 C43 Cd1 60.93(18) . .
O2 C43 C40 118.2(3) . .
C40 C43 Cd1 172.5(3) . .
C45 C44 N14 116.9(3) . .
C49 C44 N14 122.0(3) . .
C49 C44 C45 120.7(3) . .
C44 C45 H45 120.2 . .
C46 C45 C44 119.6(4) . .
C46 C45 H45 120.2 . .
C45 C46 H46 120.0 . .
C45 C46 C47 120.0(4) . .
C47 C46 H46 120.0 . .
C46 C47 C48 119.9(3) . .
C46 C47 C50 120.5(3) . .
C48 C47 C50 119.3(3) . .
C47 C48 H48 119.7 . .
C49 C48 C47 120.6(4) . .
C49 C48 H48 119.7 . .
C44 C49 H49 120.4 . .
C48 C49 C44 119.2(4) . .
C48 C49 H49 120.4 . .
O3 C50 Cd2 63.56(19) . .
O3 C50 O4 122.5(4) . .
O3 C50 C47 120.1(3) . .
O4 C50 Cd2 59.2(2) . .
O4 C50 C47 117.3(4) . .
C47 C50 Cd2 172.1(3) . .
C52 C51 N15 125.2(3) . .
C56 C51 N15 115.1(3) . .
C56 C51 C52 119.6(3) . .
C51 C52 H52 120.0 . .
C53 C52 C51 120.0(4) . .
C53 C52 H52 120.0 . .
C52 C53 H53 119.9 . .
C52 C53 C54 120.1(4) . .
C54 C53 H53 119.9 . .
C53 C54 C57 119.6(3) . .
C55 C54 C53 119.6(3) . .
C55 C54 C57 120.6(3) . .
C54 C55 H55 120.1 . .
C56 C55 C54 119.8(3) . .
C56 C55 H55 120.1 . .
C51 C56 H56 119.7 . .
C55 C56 C51 120.7(3) . .
C55 C56 H56 119.7 . .
O5 C57 O6 122.1(3) . .
O5 C57 C54 118.1(3) . .
O6 C57 C54 119.7(3) . .
C59 C58 N16 115.6(3) . .
C59 C58 C63 120.3(3) . .
C63 C58 N16 123.9(4) . .
C58 C59 H59 119.9 . .
C58 C59 C60 120.1(4) . .
C60 C59 H59 119.9 . .
C59 C60 H60 120.2 . .
C61 C60 C59 119.6(3) . .
C61 C60 H60 120.2 . .
C60 C61 C62 119.8(3) . .
C60 C61 C64 121.2(3) . .
C62 C61 C64 118.8(3) . .
C61 C62 H62 119.8 . .
C63 C62 C61 120.4(4) . .
C63 C62 H62 119.8 . .
C58 C63 H63 120.3 . .
C62 C63 C58 119.4(4) . .
C62 C63 H63 120.3 . .
O7 C64 C61 119.1(3) . .
O8 C64 O7 121.8(3) . .
O8 C64 C61 119.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.395(3) .
Cd1 O2 2.364(3) .
Cd1 O5 2.317(3) .
Cd1 O6 2.325(3) 2_656
Cd1 N4 2.308(3) .
Cd1 N10 2.320(3) .
Cd1 C43 2.704(4) .
Cd2 O3 2.416(3) .
Cd2 O4 2.320(3) .
Cd2 O7 2.301(2) 2_767
Cd2 O8 2.327(3) 1_755
Cd2 N6 2.313(3) 2_766
Cd2 N12 2.327(3) 2_857
Cd2 C50 2.697(4) .
O1 C43 1.248(5) .
O2 C43 1.261(4) .
O3 C50 1.257(5) .
O4 C50 1.265(5) .
O5 C57 1.257(4) .
O6 C57 1.257(4) .
O7 C64 1.262(4) .
O8 C64 1.256(4) .
N1 C1 1.341(5) .
N1 C2 1.346(4) .
N2 C2 1.344(5) .
N2 C3 1.331(5) .
N3 C1 1.331(4) .
N3 C3 1.341(4) .
N4 C6 1.340(5) .
N4 C7 1.340(5) .
N5 C11 1.336(6) .
N5 C12 1.338(6) .
N6 C16 1.347(5) .
N6 C17 1.336(5) .
N7 C19 1.338(4) .
N7 C20 1.348(5) .
N8 C20 1.336(5) .
N8 C21 1.332(4) .
N9 C19 1.343(4) .
N9 C21 1.342(4) .
N10 C24 1.345(5) .
N10 C25 1.336(5) .
N11 C29 1.340(7) .
N11 C30 1.331(7) .
N12 C34 1.338(5) .
N12 C35 1.349(5) .
N13 N14 1.265(5) .
N13 C37 1.428(4) .
N14 C44 1.424(5) .
N15 N16 1.256(4) .
N15 C51 1.427(4) .
N16 C58 1.436(5) .
C1 C4 1.482(5) .
C2 C9 1.474(5) .
C3 C14 1.480(5) .
C4 C5 1.386(5) .
C4 C8 1.386(5) .
C5 H5 0.9300 .
C5 C6 1.385(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C7 C8 1.379(5) .
C8 H8 0.9300 .
C9 C10 1.387(5) .
C9 C13 1.394(5) .
C10 H10 0.9300 .
C10 C11 1.394(6) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C12 C13 1.383(6) .
C13 H13 0.9300 .
C14 C15 1.393(5) .
C14 C18 1.398(5) .
C15 H15 0.9300 .
C15 C16 1.380(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C17 C18 1.382(5) .
C18 H18 0.9300 .
C19 C22 1.487(5) .
C20 C27 1.486(5) .
C21 C32 1.483(5) .
C22 C23 1.387(5) .
C22 C26 1.389(5) .
C23 H23 0.9300 .
C23 C24 1.389(5) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C25 C26 1.392(5) .
C26 H26 0.9300 .
C27 C28 1.382(6) .
C27 C31 1.394(6) .
C28 H28 0.9300 .
C28 C29 1.385(6) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C30 C31 1.380(6) .
C31 H31 0.9300 .
C32 C33 1.396(5) .
C32 C36 1.389(5) .
C33 H33 0.9300 .
C33 C34 1.382(5) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C35 C36 1.381(5) .
C36 H36 0.9300 .
C37 C38 1.384(6) .
C37 C42 1.376(6) .
C38 H38 0.9300 .
C38 C39 1.384(5) .
C39 H39 0.9300 .
C39 C40 1.385(5) .
C40 C41 1.389(5) .
C40 C43 1.501(5) .
C41 H41 0.9300 .
C41 C42 1.384(5) .
C42 H42 0.9300 .
C44 C45 1.393(5) .
C44 C49 1.394(6) .
C45 H45 0.9300 .
C45 C46 1.389(5) .
C46 H46 0.9300 .
C46 C47 1.393(5) .
C47 C48 1.393(6) .
C47 C50 1.499(5) .
C48 H48 0.9300 .
C48 C49 1.385(6) .
C49 H49 0.9300 .
C51 C52 1.389(5) .
C51 C56 1.380(5) .
C52 H52 0.9300 .
C52 C53 1.380(5) .
C53 H53 0.9300 .
C53 C54 1.392(5) .
C54 C55 1.385(5) .
C54 C57 1.502(5) .
C55 H55 0.9300 .
C55 C56 1.380(5) .
C56 H56 0.9300 .
C58 C59 1.380(5) .
C58 C63 1.383(6) .
C59 H59 0.9300 .
C59 C60 1.393(5) .
C60 H60 0.9300 .
C60 C61 1.380(5) .
C61 C62 1.393(5) .
C61 C64 1.500(5) .
C62 H62 0.9300 .
C62 C63 1.383(5) .
C63 H63 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
Cd1 O1 C43 O2 7.6(4) .
Cd1 O1 C43 C40 -171.6(3) .
Cd1 O2 C43 O1 -7.7(4) .
Cd1 O2 C43 C40 171.5(3) .
Cd1 O5 C57 O6 -4.4(4) .
Cd1 O5 C57 C54 174.7(2) .
Cd1 O6 C57 O5 130.6(7) 2_656
Cd1 O6 C57 C54 -48.5(9) 2_656
Cd1 N4 C6 C5 166.5(3) .
Cd1 N4 C7 C8 -168.0(3) .
Cd1 N10 C24 C23 -165.7(3) .
Cd1 N10 C25 C26 164.0(3) .
Cd2 O3 C50 O4 6.0(4) .
Cd2 O3 C50 C47 -172.0(3) .
Cd2 O4 C50 O3 -6.2(4) .
Cd2 O4 C50 C47 171.8(3) .
Cd2 O7 C64 O8 153.3(11) 2_767
Cd2 O7 C64 C61 -23.3(14) 2_767
Cd2 O8 C64 O7 -14.2(4) 1_355
Cd2 O8 C64 C61 162.4(2) 1_355
Cd2 N6 C16 C15 179.2(3) 2_766
Cd2 N6 C17 C18 -179.5(3) 2_766
Cd2 N12 C34 C33 173.3(3) 2_857
Cd2 N12 C35 C36 -173.2(3) 2_857
N1 C1 C4 C5 1.1(5) .
N1 C1 C4 C8 -176.1(3) .
N1 C2 C9 C10 1.9(5) .
N1 C2 C9 C13 -176.7(3) .
N2 C2 C9 C10 -178.1(3) .
N2 C2 C9 C13 3.3(5) .
N2 C3 C14 C15 -7.3(5) .
N2 C3 C14 C18 171.4(3) .
N3 C1 C4 C5 179.9(3) .
N3 C1 C4 C8 2.8(5) .
N3 C3 C14 C15 173.4(3) .
N3 C3 C14 C18 -7.9(5) .
N4 C7 C8 C4 0.6(6) .
N5 C12 C13 C9 0.4(7) .
N6 C17 C18 C14 -0.4(6) .
N7 C19 C22 C23 4.9(5) .
N7 C19 C22 C26 -177.0(3) .
N7 C20 C27 C28 4.1(5) .
N7 C20 C27 C31 -176.3(4) .
N8 C20 C27 C28 -176.5(4) .
N8 C20 C27 C31 3.2(5) .
N8 C21 C32 C33 3.3(5) .
N8 C21 C32 C36 -174.2(3) .
N9 C19 C22 C23 -174.2(3) .
N9 C19 C22 C26 3.9(5) .
N9 C21 C32 C33 -177.2(3) .
N9 C21 C32 C36 5.3(5) .
N10 C25 C26 C22 0.8(6) .
N11 C30 C31 C27 1.4(9) .
N12 C35 C36 C32 0.1(6) .
N13 N14 C44 C45 -163.6(4) .
N13 N14 C44 C49 23.9(6) .
N13 C37 C38 C39 174.2(4) .
N13 C37 C42 C41 -176.2(4) .
N14 N13 C37 C38 22.7(5) .
N14 N13 C37 C42 -162.9(4) .
N14 C44 C45 C46 -171.4(4) .
N14 C44 C49 C48 169.8(4) .
N15 N16 C58 C59 162.8(4) .
N15 N16 C58 C63 -12.0(6) .
N15 C51 C52 C53 171.1(4) .
N15 C51 C56 C55 -171.3(4) .
N16 N15 C51 C52 -9.4(6) .
N16 N15 C51 C56 165.4(4) .
N16 C58 C59 C60 -168.7(3) .
N16 C58 C63 C62 169.3(4) .
C1 N1 C2 N2 -2.3(5) .
C1 N1 C2 C9 177.7(3) .
C1 N3 C3 N2 -2.5(5) .
C1 N3 C3 C14 176.8(3) .
C1 C4 C5 C6 -176.2(3) .
C1 C4 C8 C7 175.8(3) .
C2 N1 C1 N3 1.4(5) .
C2 N1 C1 C4 -179.9(3) .
C2 N2 C3 N3 1.7(5) .
C2 N2 C3 C14 -177.6(3) .
C2 C9 C10 C11 -177.9(4) .
C2 C9 C13 C12 177.7(4) .
C3 N2 C2 N1 0.9(5) .
C3 N2 C2 C9 -179.1(3) .
C3 N3 C1 N1 0.9(5) .
C3 N3 C1 C4 -177.9(3) .
C3 C14 C15 C16 177.5(3) .
C3 C14 C18 C17 -177.8(4) .
C4 C5 C6 N4 0.4(6) .
C5 C4 C8 C7 -1.4(6) .
C6 N4 C7 C8 0.7(6) .
C7 N4 C6 C5 -1.3(6) .
C8 C4 C5 C6 0.9(6) .
C9 C10 C11 N5 0.2(6) .
C10 C9 C13 C12 -1.0(6) .
C11 N5 C12 C13 0.5(7) .
C12 N5 C11 C10 -0.8(6) .
C13 C9 C10 C11 0.7(5) .
C14 C15 C16 N6 1.0(5) .
C15 C14 C18 C17 0.9(6) .
C16 N6 C17 C18 0.1(6) .
C17 N6 C16 C15 -0.4(5) .
C18 C14 C15 C16 -1.2(5) .
C19 N7 C20 N8 0.6(5) .
C19 N7 C20 C27 -180.0(3) .
C19 N9 C21 N8 2.2(5) .
C19 N9 C21 C32 -177.2(3) .
C19 C22 C23 C24 176.8(3) .
C19 C22 C26 C25 -178.1(3) .
C20 N7 C19 N9 0.9(5) .
C20 N7 C19 C22 -178.1(3) .
C20 N8 C21 N9 -0.9(5) .
C20 N8 C21 C32 178.5(3) .
C20 C27 C28 C29 179.3(4) .
C20 C27 C31 C30 179.9(5) .
C21 N8 C20 N7 -0.6(5) .
C21 N8 C20 C27 180.0(3) .
C21 N9 C19 N7 -2.2(5) .
C21 N9 C19 C22 176.8(3) .
C21 C32 C33 C34 -177.2(3) .
C21 C32 C36 C35 177.3(3) .
C22 C23 C24 N10 1.8(6) .
C23 C22 C26 C25 0.0(5) .
C24 N10 C25 C26 -0.3(5) .
C25 N10 C24 C23 -1.0(6) .
C26 C22 C23 C24 -1.2(5) .
C27 C28 C29 N11 0.4(8) .
C28 C27 C31 C30 -0.5(7) .
C29 N11 C30 C31 -1.4(9) .
C30 N11 C29 C28 0.4(9) .
C31 C27 C28 C29 -0.4(6) .
C32 C33 C34 N12 -0.3(6) .
C33 C32 C36 C35 -0.3(5) .
C34 N12 C35 C36 -0.1(5) .
C35 N12 C34 C33 0.2(6) .
C36 C32 C33 C34 0.4(5) .
C37 N13 N14 C44 -171.6(3) .
C37 C38 C39 C40 1.6(7) .
C38 C37 C42 C41 -1.7(7) .
C38 C39 C40 C41 -1.6(7) .
C38 C39 C40 C43 -179.2(4) .
C39 C40 C41 C42 0.0(7) .
C39 C40 C43 O1 10.5(6) .
C39 C40 C43 O2 -168.7(4) .
C40 C41 C42 C37 1.7(7) .
C41 C40 C43 O1 -167.0(4) .
C41 C40 C43 O2 13.7(6) .
C42 C37 C38 C39 0.1(7) .
C43 C40 C41 C42 177.5(4) .
C44 C45 C46 C47 1.5(6) .
C45 C44 C49 C48 -2.4(7) .
C45 C46 C47 C48 -2.8(6) .
C45 C46 C47 C50 171.6(4) .
C46 C47 C48 C49 1.6(7) .
C46 C47 C50 O3 2.6(6) .
C46 C47 C50 O4 -175.5(4) .
C47 C48 C49 C44 1.0(7) .
C48 C47 C50 O3 177.1(4) .
C48 C47 C50 O4 -1.0(6) .
C49 C44 C45 C46 1.2(6) .
C50 C47 C48 C49 -172.9(4) .
C51 N15 N16 C58 -171.3(3) .
C51 C52 C53 C54 0.0(7) .
C52 C51 C56 C55 3.8(6) .
C52 C53 C54 C55 3.3(6) .
C52 C53 C54 C57 -172.2(4) .
C53 C54 C55 C56 -3.0(6) .
C53 C54 C57 O5 4.9(5) .
C53 C54 C57 O6 -176.1(4) .
C54 C55 C56 C51 -0.6(6) .
C55 C54 C57 O5 -170.6(3) .
C55 C54 C57 O6 8.5(5) .
C56 C51 C52 C53 -3.5(7) .
C57 C54 C55 C56 172.5(3) .
C58 C59 C60 C61 -1.8(6) .
C59 C58 C63 C62 -5.2(7) .
C59 C60 C61 C62 -3.5(5) .
C59 C60 C61 C64 170.9(3) .
C60 C61 C62 C63 4.5(6) .
C60 C61 C64 O7 -4.4(5) .
C60 C61 C64 O8 178.9(3) .
C61 C62 C63 C58 -0.2(7) .
C62 C61 C64 O7 170.1(3) .
C62 C61 C64 O8 -6.6(5) .
C63 C58 C59 C60 6.2(6) .
C64 C61 C62 C63 -170.0(4) .
