#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:23:40 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/58/7045847.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_7045847
loop_
_publ_author_name
'Lynes, Amy D.'
'Hawes, Chris S.'
'Byrne, Kevin'
'Schmitt, Wolfgang'
'Gunnlaugsson, Thorfinnur'
_publ_section_title
;
 Coordination chemistry of flexible benzene-1,3,5-tricarboxamide derived
 carboxylates; notable structural resilience and vaguely familiar packing
 motifs.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5259
_journal_page_last               5268
_journal_paper_doi               10.1039/C8DT00439K
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C72 H60 Cd3 N8 O19.85, 2(H2 O), 0.5(O), 2.35(C3 H7 N O)'
_chemical_formula_sum            'C79.05 H81.45 Cd3 N10.35 O24.7'
_chemical_formula_weight         1908.89
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-12-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-12-21 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                101.9120(10)
_cell_angle_beta                 101.2140(10)
_cell_angle_gamma                98.7420(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3062(3)
_cell_length_b                   20.1158(6)
_cell_length_c                   22.2589(7)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.26
_cell_volume                     3918.4(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68542
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.058
_diffrn_reflns_theta_min         1.592
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.4293
_exptl_absorpt_correction_T_min  0.3740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0551 before and 0.0452 after correction. The Ratio of minimum to maximum transmission is 0.8712. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       plate
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         15470
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      8.294
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0611P)²+8.4869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10666
_reflns_number_total             15470
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00439k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7045845--7045847.cif.'
_cod_original_formula_sum        'C79.05 H81.45 Cd3 N10.35 O24.70'
_cod_database_code               7045847
_shelx_shelxl_version_number     2014/7
_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   0.982
_shelx_estimated_absorpt_t_min   0.807
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cd3A_$2-O8A
 2.2 with sigma of 0.01
 O8A-C33 = O8-C33
 1.3 with sigma of 0.01
 O17-C66
 1.25 with sigma of 0.01
 C66-C65
 1.5 with sigma of 0.01
 O18-C66
 1.3 with sigma of 0.01
 O18A-Cd2A_$2
 2.2 with sigma of 0.01
 O18A-C66
 1.255 with sigma of 0.01
 C77-C76
 2.45 with sigma of 0.02
 H24B-O23
 1.879 with sigma of 0.01
 C78-C77
 2.45 with sigma of 0.01
 C78-C76
 2.45 with sigma of 0.01
 O10A-C34 \\sim O10-C34 \\sim O11-C34 \\sim O11A-C34
 with sigma of 0.02
 Cd2A-O10A \\sim Cd2-O10
 with sigma of 0.02
 Cd1_$3-O8A \\sim Cd1_$3-O8
 with sigma of 0.01
 N10-C77 \\sim N10-C78
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(O18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O17) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O18) \\sim Ueq, Uanis(O18A) \\sim Ueq, Uanis(C66) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(O10) = Uanis(O10A)
Uanis(O8A) = Uanis(O8)
Uanis(O18) = Uanis(O18A)
Uanis(C77) = Uanis(C78)
4. Others
 Fixed Sof: Cd2(0.85) Cd2A(0.15) Cd3(0.85) Cd3A(0.15) O8(0.85) O10(0.85)
 O10A(0.15) O11(0.85) O11A(0.15) O17(0.85) O18(0.85) O25(0.5) O20(0.85)
 N8(0.85) C70(0.85) H70(0.85) C71(0.85) H71A(0.85) H71B(0.85) H71C(0.85)
 C72(0.85) H72A(0.85) H72B(0.85) H72C(0.85) O22(0.5) N10(0.5) C76(0.5) H76(0.5)
 C77(0.5) H77A(0.5) H77B(0.5) H77C(0.5) C78(0.5) H78A(0.5) H78B(0.5) H78C(0.5)
 O8A(0.15) O18A(0.15)
5.a Free rotating group:
 O23(H23C,H23D), O24(H24A,H24B)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C23(H23A,H23B), C35(H35A,H35B), C56(H56A,H56B), C65(H65A,H65B)
5.c Me refined with riding coordinates:
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C80(H80A,H80B,H80C), C81(H81A,H81B,
 H81C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C75(H75A,
 H75B,H75C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), C4(H4A), C5(H5A), C7(H7),
 C8(H8), C11(H11), C13(H13), C15(H15), C18(H18), C19(H19), C21(H21), C22(H22),
 C27(H27), C28(H28), C30(H30), C31(H31), C37(H37), C38(H38), C40(H40), C41(H41),
  C44(H44), C46(H46), C48(H48), C51(H51), C52(H52), C54(H54), C55(H55),
 C60(H60), C61(H61), C63(H63), C64(H64), C67(H67), C79(H79), C70(H70), C73(H73),
  C76(H76)
;
_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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.70181(4) 0.85985(2) 1.23478(2) 0.02345(11) Uani 1 1 d D . . . .
Cd2 Cd -0.36288(6) 0.19993(3) 0.71890(3) 0.01645(12) Uani 0.85 1 d D . P A 1
Cd2A Cd -0.3344(4) 0.20561(19) 0.7527(2) 0.0395(9) Uani 0.15 1 d D . P A 2
Cd3 Cd 0.00313(5) 0.21380(2) 0.83177(2) 0.02118(12) Uani 0.85 1 d . . P A 1
Cd3A Cd 0.8718(4) 0.75603(15) 1.16310(17) 0.0436(8) Uani 0.15 1 d D . P B 2
O1 O -0.6786(5) 0.2526(2) 0.7811(2) 0.0524(13) Uani 1 1 d . . . . .
O2 O -0.4775(4) 0.28686(18) 0.7480(2) 0.0385(10) Uani 1 1 d . . . . .
O3 O -0.1912(4) 0.5587(2) 0.63704(18) 0.0393(10) Uani 1 1 d . . . . .
O4 O 0.2979(4) 0.7943(2) 0.6095(2) 0.0440(11) Uani 1 1 d . . . . .
O5 O 0.2163(4) 0.8736(2) 0.31225(18) 0.0334(9) Uani 1 1 d . . . . .
O6 O -0.0285(4) 0.85183(18) 0.26212(16) 0.0283(8) Uani 1 1 d . . . . .
O7 O 0.3852(4) 0.69600(16) 0.85215(15) 0.0213(8) Uani 1 1 d . . . . .
O8 O 0.7986(5) 0.8380(2) 1.14135(18) 0.0274(13) Uani 0.85 1 d D . P B 1
O9 O 0.7563(4) 0.94131(18) 1.17647(16) 0.0261(8) Uani 1 1 d . . . . .
O10 O -0.1552(5) 0.2687(2) 0.7798(2) 0.0284(11) Uani 0.85 1 d D . P A 1
O10A O -0.148(3) 0.2897(13) 0.8055(10) 0.0284(11) Uani 0.15 1 d D . P A 2
O11 O 0.0704(5) 0.3304(3) 0.8151(3) 0.0343(12) Uani 0.85 1 d D . P A 1
O11A O 0.064(2) 0.3094(15) 0.7698(17) 0.042(7) Uani 0.15 1 d D . P A 2
O12 O 0.3524(4) 0.58196(18) 0.63430(16) 0.0296(9) Uani 1 1 d . . . . .
O13 O 0.8513(4) 0.8330(2) 0.64241(17) 0.0306(9) Uani 1 1 d . . . . .
O14 O 0.6038(4) 0.86183(18) 0.32768(16) 0.0286(9) Uani 1 1 d . . . . .
O15 O 0.7200(4) 0.96006(19) 0.31768(16) 0.0275(8) Uani 1 1 d . . . . .
O16 O 0.9014(4) 0.68994(17) 0.86123(15) 0.0213(8) Uani 1 1 d . . . . .
O17 O 1.2019(4) 0.8564(2) 1.15595(18) 0.0239(9) Uani 0.85 1 d D U P C .
O18 O 1.4294(5) 0.8518(2) 1.20567(17) 0.0251(10) Uani 0.85 1 d D U P C 1
O19 O 0.0326(6) 0.2677(3) 0.9336(2) 0.0608(14) Uani 1 1 d . . . . .
O26 O -0.3553(4) 0.2428(2) 0.63353(18) 0.0337(9) Uani 1 1 d . . . . .
N1 N -0.1630(4) 0.5744(2) 0.74333(19) 0.0206(9) Uani 1 1 d . . . . .
H1 H -0.1076 0.6002 0.7798 0.025 Uiso 1 1 calc R . . . .
N2 N 0.0582(5) 0.7541(3) 0.5581(2) 0.0397(13) Uani 1 1 d . . . . .
H2 H -0.0226 0.7233 0.5550 0.048 Uiso 1 1 calc R . . . .
N3 N 0.4131(5) 0.8113(2) 0.85440(18) 0.0193(9) Uani 1 1 d . . . . .
H3 H 0.3809 0.8416 0.8344 0.023 Uiso 1 1 calc R . . . .
N4 N 0.3626(4) 0.5872(2) 0.73826(19) 0.0191(9) Uani 1 1 d . . . . .
H4 H 0.4137 0.6103 0.7764 0.023 Uiso 1 1 calc R . . . .
N5 N 0.6025(4) 0.8208(2) 0.60019(18) 0.0178(9) Uani 1 1 d . . . . .
H5 H 0.5128 0.8036 0.6038 0.021 Uiso 1 1 calc R . . . .
N6 N 0.9574(4) 0.8075(2) 0.87356(18) 0.0193(9) Uani 1 1 d . . . . .
H6 H 0.9337 0.8413 0.8565 0.023 Uiso 1 1 calc R . . . .
N7 N -0.0643(8) 0.3581(4) 0.9819(3) 0.073(2) Uani 1 1 d . . . . .
N11 N -0.4817(6) 0.2939(3) 0.5641(2) 0.0398(12) Uani 1 1 d . . . . .
C1 C -0.5889(6) 0.2969(3) 0.7671(3) 0.0305(13) Uani 1 1 d . . . . .
C2 C -0.6254(7) 0.3690(3) 0.7729(4) 0.052(2) Uani 1 1 d . . . . .
H2A H -0.7187 0.3657 0.7412 0.063 Uiso 1 1 calc R . . . .
H2B H -0.6446 0.3851 0.8152 0.063 Uiso 1 1 calc R . . . .
C3 C -0.5045(6) 0.4227(3) 0.7638(3) 0.0363(15) Uani 1 1 d . . . . .
C4 C -0.4913(6) 0.4291(3) 0.7047(3) 0.0371(15) Uani 1 1 d . . . . .
H4A H -0.5609 0.3989 0.6690 0.044 Uiso 1 1 calc R . . . .
C5 C -0.3808(6) 0.4775(3) 0.6949(3) 0.0303(13) Uani 1 1 d . . . . .
H5A H -0.3748 0.4799 0.6533 0.036 Uiso 1 1 calc R . . . .
C6 C -0.2788(6) 0.5225(2) 0.7470(3) 0.0239(11) Uani 1 1 d . . . . .
C7 C -0.2909(6) 0.5174(3) 0.8069(3) 0.0293(13) Uani 1 1 d . . . . .
H7 H -0.2221 0.5479 0.8427 0.035 Uiso 1 1 calc R . . . .
C8 C -0.4036(7) 0.4675(3) 0.8154(3) 0.0377(15) Uani 1 1 d . . . . .
H8 H -0.4104 0.4646 0.8568 0.045 Uiso 1 1 calc R . . . .
C9 C -0.1255(6) 0.5901(3) 0.6915(2) 0.0243(11) Uani 1 1 d . . . . .
C10 C 0.0053(5) 0.6493(2) 0.7037(2) 0.0212(11) Uani 1 1 d . . . . .
C11 C 0.0235(6) 0.6790(3) 0.6537(2) 0.0235(11) Uani 1 1 d . . . . .
H11 H -0.0479 0.6629 0.6144 0.028 Uiso 1 1 calc R . . . .
C12 C 0.1449(6) 0.7319(3) 0.6607(2) 0.0210(11) Uani 1 1 d . . . . .
C13 C 0.2480(5) 0.7559(3) 0.7182(2) 0.0195(10) Uani 1 1 d . . . . .
H13 H 0.3303 0.7925 0.7233 0.023 Uiso 1 1 calc R . . . .
C14 C 0.2318(5) 0.7269(2) 0.7686(2) 0.0190(10) Uani 1 1 d . . . . .
C15 C 0.1106(5) 0.6731(2) 0.7610(2) 0.0178(10) Uani 1 1 d . . . . .
H15 H 0.0999 0.6526 0.7951 0.021 Uiso 1 1 calc R . . . .
C16 C 0.1735(6) 0.7630(3) 0.6073(2) 0.0230(11) Uani 1 1 d . . . . .
C17 C 0.0589(6) 0.7918(3) 0.5103(3) 0.0306(13) Uani 1 1 d . . . . .
C18 C 0.0065(6) 0.7587(3) 0.4474(3) 0.0349(14) Uani 1 1 d . . . . .
H18 H -0.0257 0.7097 0.4350 0.042 Uiso 1 1 calc R . . . .
C19 C 0.0007(6) 0.7973(3) 0.4018(3) 0.0330(13) Uani 1 1 d . . . . .
H19 H -0.0381 0.7743 0.3586 0.040 Uiso 1 1 calc R . . . .
C20 C 0.0507(5) 0.8684(3) 0.4188(2) 0.0254(12) Uani 1 1 d . . . . .
C21 C 0.1023(6) 0.9000(3) 0.4821(2) 0.0291(13) Uani 1 1 d . . . . .
H21 H 0.1357 0.9489 0.4947 0.035 Uiso 1 1 calc R . . . .
C22 C 0.1069(6) 0.8628(3) 0.5277(3) 0.0319(13) Uani 1 1 d . . . . .
H22 H 0.1430 0.8861 0.5710 0.038 Uiso 1 1 calc R . . . .
C23 C 0.0473(7) 0.9129(3) 0.3709(2) 0.0316(13) Uani 1 1 d . . . . .
H23A H -0.0529 0.9246 0.3612 0.038 Uiso 1 1 calc R . . . .
H23B H 0.1213 0.9569 0.3897 0.038 Uiso 1 1 calc R . . . .
C24 C 0.0817(6) 0.8768(3) 0.3106(2) 0.0260(12) Uani 1 1 d . . . . .
C25 C 0.3499(5) 0.7434(2) 0.8288(2) 0.0192(11) Uani 1 1 d . . . . .
C26 C 0.5263(5) 0.8374(2) 0.9105(2) 0.0195(11) Uani 1 1 d . . . . .
C27 C 0.5358(6) 0.9052(3) 0.9440(2) 0.0260(12) Uani 1 1 d . . . . .
H27 H 0.4678 0.9321 0.9289 0.031 Uiso 1 1 calc R . . . .
C28 C 0.6448(6) 0.9333(3) 0.9994(2) 0.0256(12) Uani 1 1 d . . . . .
H28 H 0.6504 0.9796 1.0218 0.031 Uiso 1 1 calc R . . . .
C29 C 0.7454(6) 0.8959(3) 1.0229(2) 0.0221(11) Uani 1 1 d . . . . .
C30 C 0.7361(6) 0.8284(3) 0.9887(2) 0.0228(11) Uani 1 1 d . . . . .
H30 H 0.8047 0.8018 1.0038 0.027 Uiso 1 1 calc R . . . .
C31 C 0.6280(6) 0.7994(3) 0.9330(2) 0.0216(11) Uani 1 1 d . . . . .
H31 H 0.6237 0.7534 0.9102 0.026 Uiso 1 1 calc R . . . .
C32 C 0.8618(6) 0.9262(3) 1.0851(2) 0.0284(13) Uani 1 1 d . . . . .
C33 C 0.8026(6) 0.9009(2) 1.1373(2) 0.0246(12) Uani 1 1 d D . . . .
C34 C -0.0583(5) 0.3222(3) 0.7813(3) 0.0259(12) Uani 1 1 d D . . . .
C35 C -0.1117(6) 0.3734(3) 0.7464(3) 0.0288(12) Uani 1 1 d . . . . .
H35A H -0.1834 0.3952 0.7674 0.035 Uiso 1 1 calc R . . . .
H35B H -0.1664 0.3481 0.7030 0.035 Uiso 1 1 calc R . . . .
C36 C 0.0101(5) 0.4296(2) 0.7427(2) 0.0218(11) Uani 1 1 d . . . . .
C37 C 0.0430(6) 0.4354(3) 0.6856(3) 0.0312(13) Uani 1 1 d . . . . .
H37 H -0.0136 0.4029 0.6481 0.037 Uiso 1 1 calc R . . . .
C38 C 0.1557(6) 0.4871(2) 0.6812(2) 0.0228(11) Uani 1 1 d . . . . .
H38 H 0.1722 0.4910 0.6412 0.027 Uiso 1 1 calc R . . . .
C39 C 0.2436(5) 0.5327(2) 0.7362(2) 0.0189(10) Uani 1 1 d . . . . .
C40 C 0.2138(6) 0.5269(2) 0.7939(2) 0.0217(11) Uani 1 1 d . . . . .
H40 H 0.2735 0.5580 0.8317 0.026 Uiso 1 1 calc R . . . .
C41 C 0.0985(6) 0.4765(3) 0.7972(3) 0.0246(11) Uani 1 1 d . . . . .
H41 H 0.0793 0.4738 0.8372 0.030 Uiso 1 1 calc R . . . .
C42 C 0.4084(5) 0.6086(2) 0.6904(2) 0.0190(10) Uani 1 1 d . . . . .
C43 C 0.5387(5) 0.6697(2) 0.7108(2) 0.0172(10) Uani 1 1 d . . . . .
C44 C 0.5604(5) 0.7110(2) 0.6691(2) 0.0181(10) Uani 1 1 d . . . . .
H44 H 0.4901 0.7023 0.6299 0.022 Uiso 1 1 calc R . . . .
C45 C 0.6840(5) 0.7650(2) 0.6844(2) 0.0170(10) Uani 1 1 d . . . . .
C46 C 0.7880(5) 0.7769(2) 0.7418(2) 0.0169(10) Uani 1 1 d . . . . .
H46 H 0.8740 0.8129 0.7519 0.020 Uiso 1 1 calc R . . . .
C47 C 0.7668(5) 0.7367(2) 0.7841(2) 0.0175(10) Uani 1 1 d . . . . .
C48 C 0.6413(5) 0.6825(2) 0.7683(2) 0.0153(10) Uani 1 1 d . . . . .
H48 H 0.6264 0.6544 0.7969 0.018 Uiso 1 1 calc R . . . .
C49 C 0.7199(6) 0.8093(3) 0.6406(2) 0.0207(11) Uani 1 1 d . . . . .
C50 C 0.6088(5) 0.8578(2) 0.5526(2) 0.0185(10) Uani 1 1 d . . . . .
C51 C 0.4747(5) 0.8715(3) 0.5225(2) 0.0200(11) Uani 1 1 d . . . . .
H51 H 0.3853 0.8578 0.5352 0.024 Uiso 1 1 calc R . . . .
C52 C 0.4715(5) 0.9050(2) 0.4742(2) 0.0192(10) Uani 1 1 d . . . . .
H52 H 0.3787 0.9134 0.4538 0.023 Uiso 1 1 calc R . . . .
C53 C 0.5971(5) 0.9265(2) 0.4546(2) 0.0166(10) Uani 1 1 d . . . . .
C54 C 0.7294(6) 0.9114(3) 0.4836(2) 0.0256(12) Uani 1 1 d . . . . .
H54 H 0.8174 0.9244 0.4696 0.031 Uiso 1 1 calc R . . . .
C55 C 0.7379(6) 0.8779(3) 0.5326(2) 0.0258(12) Uani 1 1 d . . . . .
H55 H 0.8307 0.8689 0.5522 0.031 Uiso 1 1 calc R . . . .
C56 C 0.5922(6) 0.9641(3) 0.4017(2) 0.0195(10) Uani 1 1 d . . . . .
H56A H 0.4886 0.9702 0.3873 0.023 Uiso 1 1 calc R . . . .
H56B H 0.6567 1.0108 0.4187 0.023 Uiso 1 1 calc R . . . .
C57 C 0.6420(6) 0.9273(2) 0.3460(2) 0.0199(11) Uani 1 1 d . . . . .
C58 C 0.8824(5) 0.7427(2) 0.8436(2) 0.0174(10) Uani 1 1 d . . . . .
C59 C 1.0708(5) 0.8262(2) 0.9300(2) 0.0189(10) Uani 1 1 d . . . . .
C60 C 1.1678(6) 0.7829(3) 0.9458(2) 0.0238(11) Uani 1 1 d . . . . .
H60 H 1.1601 0.7392 0.9179 0.029 Uiso 1 1 calc R . . . .
C61 C 1.2760(6) 0.8037(3) 1.0023(2) 0.0271(12) Uani 1 1 d . . . . .
H61 H 1.3426 0.7742 1.0128 0.033 Uiso 1 1 calc R . . . .
C62 C 1.2873(6) 0.8679(3) 1.0439(2) 0.0258(12) Uani 1 1 d . . . . .
C63 C 1.1938(6) 0.9114(3) 1.0273(2) 0.0259(12) Uani 1 1 d . . . . .
H63 H 1.2024 0.9555 1.0548 0.031 Uiso 1 1 calc R . . . .
C64 C 1.0862(6) 0.8906(3) 0.9702(2) 0.0235(11) Uani 1 1 d . . . . .
H64 H 1.0229 0.9210 0.9588 0.028 Uiso 1 1 calc R . . . .
C65 C 1.4001(6) 0.8864(3) 1.1068(2) 0.0344(14) Uani 1 1 d D . . . .
H65A H 1.4880 0.8655 1.1014 0.041 Uiso 1 1 calc R . . . .
H65B H 1.4347 0.9373 1.1203 0.041 Uiso 1 1 calc R . . . .
C66 C 1.3381(6) 0.8618(3) 1.1583(2) 0.0308(13) Uani 1 1 d D U . . .
C67 C 0.0260(9) 0.3129(4) 0.9855(4) 0.062(2) Uani 1 1 d . . . . .
H67 H 0.0860 0.3129 1.0253 0.075 Uiso 1 1 calc R . . . .
C68 C -0.1612(12) 0.3660(6) 0.9228(4) 0.110(4) Uani 1 1 d . . . . .
H68A H -0.2162 0.4030 0.9335 0.165 Uiso 1 1 calc R . . . .
H68B H -0.0987 0.3780 0.8944 0.165 Uiso 1 1 calc R . . . .
H68C H -0.2322 0.3224 0.9020 0.165 Uiso 1 1 calc R . . . .
C69 C -0.0660(15) 0.4076(6) 1.0398(4) 0.113(4) Uani 1 1 d . . . . .
H69A H -0.1371 0.4373 1.0300 0.170 Uiso 1 1 calc R . . . .
H69B H -0.0963 0.3824 1.0700 0.170 Uiso 1 1 calc R . . . .
H69C H 0.0342 0.4363 1.0582 0.170 Uiso 1 1 calc R . . . .
C79 C -0.4746(7) 0.2564(3) 0.6062(3) 0.0359(14) Uani 1 1 d . . . . .
H79 H -0.5648 0.2387 0.6165 0.043 Uiso 1 1 calc R . . . .
C80 C -0.6240(8) 0.3102(4) 0.5354(3) 0.0574(19) Uani 1 1 d . . . . .
H80A H -0.6073 0.3383 0.5054 0.086 Uiso 1 1 calc R . . . .
H80B H -0.6954 0.2670 0.5132 0.086 Uiso 1 1 calc R . . . .
H80C H -0.6641 0.3360 0.5685 0.086 Uiso 1 1 calc R . . . .
C81 C -0.3493(8) 0.3240(4) 0.5460(3) 0.0539(19) Uani 1 1 d . . . . .
H81A H -0.3780 0.3498 0.5143 0.081 Uiso 1 1 calc R . . . .
H81B H -0.2793 0.3555 0.5833 0.081 Uiso 1 1 calc R . . . .
H81C H -0.3011 0.2870 0.5283 0.081 Uiso 1 1 calc R . . . .
O23 O 0.1496(5) 0.9061(2) 0.6903(2) 0.0398(10) Uani 1 1 d D . . . .
H23C H 0.1856 0.9470 0.6864 0.060 Uiso 1 1 d G . . . .
H23D H 0.0534 0.8959 0.6747 0.060 Uiso 1 1 d G . . . .
O25 O 0.5284(10) 0.5667(4) 0.5420(5) 0.052(3) Uani 0.5 1 d . . P D -1
O20 O 0.7207(10) 0.5184(4) 0.9935(5) 0.106(3) Uani 0.85 1 d . . P E 1
N8 N 0.6191(8) 0.6142(4) 1.0171(3) 0.0582(19) Uani 0.85 1 d . . P E 1
C70 C 0.7042(12) 0.5688(6) 1.0317(6) 0.080(3) Uani 0.85 1 d . . P E 1
H70 H 0.7550 0.5761 1.0746 0.096 Uiso 0.85 1 calc R . P E 1
C71 C 0.5263(13) 0.6042(6) 0.9539(5) 0.092(4) Uani 0.85 1 d . . P E 1
H71A H 0.4733 0.6426 0.9528 0.138 Uiso 0.85 1 calc R . P E 1
H71B H 0.5895 0.6028 0.9234 0.138 Uiso 0.85 1 calc R . P E 1
H71C H 0.4535 0.5604 0.9430 0.138 Uiso 0.85 1 calc R . P E 1
C72 C 0.6138(14) 0.6720(5) 1.0656(5) 0.082(3) Uani 0.85 1 d . . P E 1
H72A H 0.5477 0.7001 1.0478 0.123 Uiso 0.85 1 calc R . P E 1
H72B H 0.5755 0.6552 1.0989 0.123 Uiso 0.85 1 calc R . P E 1
H72C H 0.7146 0.7002 1.0835 0.123 Uiso 0.85 1 calc R . P E 1
O24 O 0.2826(6) 0.9179(2) 0.8128(2) 0.0483(12) Uani 1 1 d . . . . .
H24A H 0.2835 0.9616 0.8273 0.072 Uiso 1 1 d G . . . .
H24B H 0.2308 0.9043 0.7740 0.072 Uiso 1 1 d DG . . . .
O21 O 0.8394(5) 0.9240(2) 0.85061(19) 0.0411(11) Uani 1 1 d . . . . .
N9 N 0.7194(5) 0.9567(2) 0.7669(2) 0.0258(10) Uani 1 1 d . . . . .
C73 C 0.7234(7) 0.9292(3) 0.8160(3) 0.0336(13) Uani 1 1 d . . . . .
H73 H 0.6310 0.9125 0.8252 0.040 Uiso 1 1 calc R . . . .
C74 C 0.8543(8) 0.9856(4) 0.7521(3) 0.0538(19) Uani 1 1 d . . . . .
H74A H 0.8300 1.0034 0.7144 0.081 Uiso 1 1 calc R . . . .
H74B H 0.9125 1.0235 0.7877 0.081 Uiso 1 1 calc R . . . .
H74C H 0.9131 0.9496 0.7441 0.081 Uiso 1 1 calc R . . . .
C75 C 0.5783(8) 0.9664(4) 0.7311(3) 0.055(2) Uani 1 1 d . . . . .
H75A H 0.5967 0.9873 0.6966 0.082 Uiso 1 1 calc R . . . .
H75B H 0.5098 0.9214 0.7137 0.082 Uiso 1 1 calc R . . . .
H75C H 0.5335 0.9970 0.7591 0.082 Uiso 1 1 calc R . . . .
O22 O 0.1263(11) 0.3824(4) 0.5024(4) 0.048(2) Uani 0.5 1 d . . P F .
N10 N 0.0539(12) 0.4850(5) 0.5061(5) 0.042(3) Uani 0.5 1 d D . P F -1
C76 C 0.1494(15) 0.4417(7) 0.5035(6) 0.045(3) Uani 0.5 1 d D . P . .
H76 H 0.2481 0.4613 0.5024 0.054 Uiso 0.5 1 calc R . P F .
C77 C 0.090(4) 0.556(2) 0.502(5) 0.069(9) Uani 0.5 1 d D . P F -1
H77A H 0.0030 0.5776 0.5047 0.104 Uiso 0.5 1 calc R . P F -1
H77B H 0.1749 0.5814 0.5363 0.104 Uiso 0.5 1 calc R . P F -1
H77C H 0.1151 0.5569 0.4612 0.104 Uiso 0.5 1 calc R . P F -1
C78 C -0.104(4) 0.460(2) 0.507(5) 0.069(9) Uani 0.5 1 d D . P F -1
H78A H -0.1569 0.4983 0.5085 0.104 Uiso 0.5 1 calc R . P F -1
H78B H -0.1515 0.4236 0.4679 0.104 Uiso 0.5 1 calc R . P F -1
H78C H -0.1071 0.4406 0.5434 0.104 Uiso 0.5 1 calc R . P F -1
O8A O 0.8076(17) 0.8336(5) 1.1236(15) 0.0274(13) Uani 0.15 1 d D . P B 2
O18A O 1.4514(15) 0.8440(15) 1.1861(11) 0.0251(10) Uani 0.15 1 d D U P C 2
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
O1 Cd1 Cd3A 48.72(11) 2_567 .
O1 Cd1 O6 80.14(15) 2_567 1_656
O1 Cd1 O8 81.28(15) 2_567 .
O1 Cd1 O9 135.13(15) 2_567 .
O1 Cd1 O14 89.37(14) 2_567 1_556
O1 Cd1 O15 140.24(16) 2_567 1_556
O1 Cd1 O18 92.69(16) 2_567 1_455
O1 Cd1 C33 108.78(16) 2_567 .
O1 Cd1 O18A 89.3(7) 2_567 1_455
O6 Cd1 Cd3A 51.13(10) 1_656 .
O6 Cd1 C33 78.44(14) 1_656 .
O8 Cd1 O6 69.11(14) . 1_656
O8 Cd1 O14 170.60(13) . 1_556
O8 Cd1 O18 110.23(14) . 1_455
O8 Cd1 C33 27.78(14) . .
O9 Cd1 Cd3A 91.90(10) . .
O9 Cd1 O6 90.68(12) . 1_656
O9 Cd1 O8 54.72(13) . .
O9 Cd1 O14 134.66(12) . 1_556
O9 Cd1 O15 84.14(12) . 1_556
O9 Cd1 O18 94.62(14) . 1_455
O9 Cd1 C33 26.96(13) . .
O14 Cd1 Cd3A 132.29(10) 1_556 .
O14 Cd1 O6 108.46(12) 1_556 1_656
O14 Cd1 O18 70.97(13) 1_556 1_455
O14 Cd1 C33 161.62(14) 1_556 .
O15 Cd1 Cd3A 147.20(11) 1_556 .
O15 Cd1 O6 96.27(12) 1_556 1_656
O15 Cd1 O8 134.69(12) 1_556 .
O15 Cd1 O14 53.91(12) 1_556 1_556
O15 Cd1 O18 89.10(13) 1_556 1_455
O15 Cd1 C33 109.19(13) 1_556 .
O18 Cd1 O6 172.83(13) 1_455 1_656
O18 Cd1 C33 104.32(14) 1_455 .
C33 Cd1 Cd3A 65.48(12) . .
O18A Cd1 Cd3A 113.4(8) 1_455 .
O18A Cd1 O6 164.5(7) 1_455 1_656
O18A Cd1 O9 88.9(3) 1_455 .
O18A Cd1 O14 82.5(4) 1_455 1_556
O18A Cd1 O15 99.1(8) 1_455 1_556
O18A Cd1 C33 94.5(3) 1_455 .
O2 Cd2 O5 170.13(14) . 2_566
O2 Cd2 O14 83.91(14) . 2_566
O2 Cd2 O18 91.31(15) . 2_667
O2 Cd2 O26 84.41(15) . .
O5 Cd2 O14 104.08(14) 2_566 2_566
O5 Cd2 O18 96.22(15) 2_566 2_667
O10 Cd2 O2 86.39(16) . .
O10 Cd2 O5 86.42(16) . 2_566
O10 Cd2 O14 167.58(15) . 2_566
O10 Cd2 O18 96.58(16) . 2_667
O10 Cd2 O26 96.01(15) . .
O18 Cd2 O14 75.95(14) 2_667 2_566
O26 Cd2 O5 89.63(14) . 2_566
O26 Cd2 O14 90.75(13) . 2_566
O26 Cd2 O18 166.42(15) . 2_667
O2 Cd2A O5 142.4(3) . 2_566
O2 Cd2A C66 118.4(2) . 2_667
O5 Cd2A C66 96.33(19) 2_566 2_667
O10A Cd2A O2 87.5(9) . .
O10A Cd2A O5 103.1(8) . 2_566
O10A Cd2A C66 96.8(7) . 2_667
O10A Cd2A O18A 113.0(9) . 2_667
O18A Cd2A O2 94.6(5) 2_667 .
O18A Cd2A O5 113.1(7) 2_667 2_566
O18A Cd2A C66 28.4(3) 2_667 2_667
O6 Cd3 O11 99.66(17) 2_566 .
O6 Cd3 C34 93.67(14) 2_566 .
O8 Cd3 O6 74.60(13) 2_667 2_566
O8 Cd3 O11 114.97(15) 2_667 .
O8 Cd3 C34 139.10(14) 2_667 .
O10 Cd3 O6 91.20(15) . 2_566
O10 Cd3 O8 161.42(15) . 2_667
O10 Cd3 O11 54.80(15) . .
O10 Cd3 O17 87.87(15) . 2_667
O10 Cd3 C34 27.78(14) . .
O11 Cd3 C34 27.23(14) . .
O17 Cd3 O6 98.84(14) 2_667 2_566
O17 Cd3 O8 105.83(14) 2_667 2_667
O17 Cd3 O11 138.33(16) 2_667 .
O17 Cd3 C34 114.73(14) 2_667 .
O19 Cd3 O6 164.80(16) . 2_566
O19 Cd3 O8 90.22(16) . 2_667
O19 Cd3 O10 103.44(18) . .
O19 Cd3 O11 85.8(2) . .
O19 Cd3 O17 85.94(17) . 2_667
O19 Cd3 C34 97.42(18) . .
O1 Cd3A Cd1 43.66(10) 2_567 .
O1 Cd3A O6 76.33(17) 2_567 1_656
O1 Cd3A O19 152.6(2) 2_567 2_667
O6 Cd3A Cd1 50.71(10) 1_656 .
O11A Cd3A Cd1 104.3(6) 2_667 .
O11A Cd3A O1 74.4(5) 2_667 2_567
O11A Cd3A O6 81.8(9) 2_667 1_656
O11A Cd3A O19 114.3(6) 2_667 2_667
O19 Cd3A Cd1 141.14(17) 2_667 .
O19 Cd3A O6 129.4(2) 2_667 1_656
O8A Cd3A Cd1 61.0(9) . .
O8A Cd3A O1 95.6(8) . 2_567
O8A Cd3A O6 84.2(6) . 1_656
O8A Cd3A O11A 164.4(11) . 2_667
O8A Cd3A O19 80.1(9) . 2_667
Cd1 O1 Cd3A 87.62(15) 2_567 2_567
C1 O1 Cd1 131.1(4) . 2_567
C1 O1 Cd3A 141.1(4) . 2_567
C1 O2 Cd2 139.6(3) . .
C1 O2 Cd2A 133.7(4) . .
C24 O5 Cd2 142.0(4) . 2_566
C24 O5 Cd2A 132.3(4) . 2_566
Cd1 O6 Cd3A 78.16(13) 1_454 1_454
Cd3 O6 Cd1 101.30(13) 2_566 1_454
C24 O6 Cd1 135.7(3) . 1_454
C24 O6 Cd3 122.9(3) . 2_566
C24 O6 Cd3A 144.4(3) . 1_454
Cd3 O8 Cd1 104.56(16) 2_667 .
C33 O8 Cd1 91.2(3) . .
C33 O8 Cd3 127.7(4) . 2_667
C33 O9 Cd1 94.8(3) . .
Cd2 O10 Cd3 114.43(18) . .
C34 O10 Cd2 141.0(4) . .
C34 O10 Cd3 97.4(4) . .
C34 O10A Cd2A 124.7(14) . .
C34 O11 Cd3 89.0(3) . .
C34 O11A Cd3A 102.2(18) . 2_667
Cd2 O14 Cd1 99.78(13) 2_566 1_554
C57 O14 Cd1 92.2(3) . 1_554
C57 O14 Cd2 125.5(3) . 2_566
C57 O15 Cd1 93.5(3) . 1_554
C66 O17 Cd3 143.4(4) . 2_667
Cd2 O18 Cd1 99.20(14) 2_667 1_655
C66 O18 Cd1 134.5(4) . 1_655
C66 O18 Cd2 125.6(4) . 2_667
C67 O19 Cd3 161.7(5) . .
C67 O19 Cd3A 148.6(5) . 2_667
C79 O26 Cd2 116.7(4) . .
C6 N1 H1 115.6 . .
C9 N1 H1 115.6 . .
C9 N1 C6 128.8(4) . .
C16 N2 H2 118.2 . .
C16 N2 C17 123.6(5) . .
C17 N2 H2 118.2 . .
C25 N3 H3 117.3 . .
C25 N3 C26 125.4(4) . .
C26 N3 H3 117.3 . .
C39 N4 H4 115.3 . .
C42 N4 H4 115.3 . .
C42 N4 C39 129.4(4) . .
C49 N5 H5 116.5 . .
C49 N5 C50 127.0(4) . .
C50 N5 H5 116.5 . .
C58 N6 H6 117.0 . .
C58 N6 C59 125.9(4) . .
C59 N6 H6 117.0 . .
C67 N7 C68 126.1(7) . .
C67 N7 C69 118.5(8) . .
C69 N7 C68 115.3(8) . .
C79 N11 C80 121.2(6) . .
C79 N11 C81 122.0(6) . .
C81 N11 C80 116.8(6) . .
O1 C1 C2 116.6(5) . .
O2 C1 O1 125.9(5) . .
O2 C1 C2 117.4(5) . .
C1 C2 H2A 108.6 . .
C1 C2 H2B 108.6 . .
H2A C2 H2B 107.6 . .
C3 C2 C1 114.5(5) . .
C3 C2 H2A 108.6 . .
C3 C2 H2B 108.6 . .
C4 C3 C2 121.7(6) . .
C4 C3 C8 117.9(5) . .
C8 C3 C2 120.4(6) . .
C3 C4 H4A 118.5 . .
C3 C4 C5 123.0(6) . .
C5 C4 H4A 118.5 . .
C4 C5 H5A 120.5 . .
C4 C5 C6 119.0(6) . .
C6 C5 H5A 120.5 . .
C5 C6 N1 124.5(5) . .
C7 C6 N1 116.7(5) . .
C7 C6 C5 118.9(5) . .
C6 C7 H7 119.6 . .
C6 C7 C8 120.9(6) . .
C8 C7 H7 119.6 . .
C3 C8 C7 120.3(6) . .
C3 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
O3 C9 N1 123.6(5) . .
O3 C9 C10 120.6(5) . .
N1 C9 C10 115.8(4) . .
C11 C10 C9 117.5(4) . .
C15 C10 C9 123.2(4) . .
C15 C10 C11 119.3(4) . .
C10 C11 H11 119.6 . .
C12 C11 C10 120.7(5) . .
C12 C11 H11 119.6 . .
C11 C12 C16 122.7(5) . .
C13 C12 C11 119.6(5) . .
C13 C12 C16 117.7(4) . .
C12 C13 H13 119.7 . .
C12 C13 C14 120.5(4) . .
C14 C13 H13 119.7 . .
C13 C14 C15 119.5(5) . .
C13 C14 C25 122.9(4) . .
C15 C14 C25 117.0(4) . .
C10 C15 C14 120.4(4) . .
C10 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
O4 C16 N2 122.4(5) . .
O4 C16 C12 120.3(5) . .
N2 C16 C12 117.3(4) . .
C18 C17 N2 120.9(5) . .
C18 C17 C22 119.6(5) . .
C22 C17 N2 119.4(5) . .
C17 C18 H18 120.1 . .
C17 C18 C19 119.8(6) . .
C19 C18 H18 120.1 . .
C18 C19 H19 119.5 . .
C20 C19 C18 121.0(5) . .
C20 C19 H19 119.5 . .
C19 C20 C23 123.1(5) . .
C21 C20 C19 117.8(5) . .
C21 C20 C23 119.1(5) . .
C20 C21 H21 119.0 . .
C20 C21 C22 121.9(6) . .
C22 C21 H21 119.0 . .
C17 C22 H22 120.1 . .
C21 C22 C17 119.9(5) . .
C21 C22 H22 120.1 . .
C20 C23 H23A 109.2 . .
C20 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
C24 C23 C20 112.2(5) . .
C24 C23 H23A 109.2 . .
C24 C23 H23B 109.2 . .
O5 C24 O6 125.7(5) . .
O5 C24 C23 116.8(5) . .
O6 C24 C23 117.5(5) . .
O7 C25 N3 123.7(5) . .
O7 C25 C14 119.6(4) . .
N3 C25 C14 116.8(4) . .
C27 C26 N3 117.4(5) . .
C31 C26 N3 123.4(4) . .
C31 C26 C27 119.2(5) . .
C26 C27 H27 120.1 . .
C28 C27 C26 119.7(5) . .
C28 C27 H27 120.1 . .
C27 C28 H28 119.0 . .
C29 C28 C27 121.9(5) . .
C29 C28 H28 119.0 . .
C28 C29 C30 117.9(5) . .
C28 C29 C32 121.7(5) . .
C30 C29 C32 120.4(5) . .
C29 C30 H30 119.5 . .
C31 C30 C29 121.1(5) . .
C31 C30 H30 119.5 . .
C26 C31 C30 120.2(5) . .
C26 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C33 C32 C29 108.5(4) . .
O8 C33 Cd1 61.1(3) . .
O8 C33 C32 120.5(5) . .
O9 C33 Cd1 58.2(2) . .
O9 C33 O8 119.2(5) . .
O9 C33 C32 120.2(4) . .
O9 C33 O8A 136.8(15) . .
C32 C33 Cd1 177.8(3) . .
O8A C33 Cd1 78.9(15) . .
O8A C33 C32 102.8(15) . .
O10 C34 Cd3 54.8(3) . .
O10 C34 C35 117.2(5) . .
O10A C34 O11A 129(2) . .
O10A C34 C35 118.4(16) . .
O11 C34 Cd3 63.8(3) . .
O11 C34 O10 117.9(5) . .
O11 C34 C35 124.7(5) . .
O11A C34 C35 110.8(15) . .
C35 C34 Cd3 171.0(4) . .
C34 C35 H35A 108.6 . .
C34 C35 H35B 108.6 . .
C34 C35 C36 114.5(4) . .
H35A C35 H35B 107.6 . .
C36 C35 H35A 108.6 . .
C36 C35 H35B 108.6 . .
C37 C36 C35 121.7(5) . .
C37 C36 C41 117.5(5) . .
C41 C36 C35 120.8(5) . .
C36 C37 H37 118.7 . .
C36 C37 C38 122.5(5) . .
C38 C37 H37 118.7 . .
C37 C38 H38 120.5 . .
C39 C38 C37 119.0(5) . .
C39 C38 H38 120.5 . .
C38 C39 N4 124.6(4) . .
C38 C39 C40 119.1(4) . .
C40 C39 N4 116.2(4) . .
C39 C40 H40 119.5 . .
C41 C40 C39 121.0(5) . .
C41 C40 H40 119.5 . .
C36 C41 H41 119.6 . .
C40 C41 C36 120.7(5) . .
C40 C41 H41 119.6 . .
O12 C42 N4 124.6(4) . .
O12 C42 C43 120.8(4) . .
N4 C42 C43 114.6(4) . .
C44 C43 C42 118.9(4) . .
C44 C43 C48 119.8(4) . .
C48 C43 C42 121.2(4) . .
C43 C44 H44 119.7 . .
C43 C44 C45 120.6(4) . .
C45 C44 H44 119.7 . .
C44 C45 C46 119.4(4) . .
C44 C45 C49 123.9(4) . .
C46 C45 C49 116.6(4) . .
C45 C46 H46 119.7 . .
C47 C46 C45 120.6(4) . .
C47 C46 H46 119.7 . .
C46 C47 C48 119.5(4) . .
C46 C47 C58 122.6(4) . .
C48 C47 C58 117.5(4) . .
C43 C48 C47 120.1(4) . .
C43 C48 H48 119.9 . .
C47 C48 H48 119.9 . .
O13 C49 N5 123.2(4) . .
O13 C49 C45 119.9(4) . .
N5 C49 C45 116.9(4) . .
C51 C50 N5 117.0(4) . .
C55 C50 N5 124.3(4) . .
C55 C50 C51 118.7(4) . .
C50 C51 H51 119.9 . .
C52 C51 C50 120.1(5) . .
C52 C51 H51 119.9 . .
C51 C52 H52 118.9 . .
C53 C52 C51 122.2(5) . .
C53 C52 H52 118.9 . .
C52 C53 C54 117.6(4) . .
C52 C53 C56 121.6(4) . .
C54 C53 C56 120.7(4) . .
C53 C54 H54 119.0 . .
C53 C54 C55 122.1(5) . .
C55 C54 H54 119.0 . .
C50 C55 H55 120.4 . .
C54 C55 C50 119.3(5) . .
C54 C55 H55 120.4 . .
C53 C56 H56A 108.7 . .
C53 C56 H56B 108.7 . .
H56A C56 H56B 107.6 . .
C57 C56 C53 114.0(4) . .
C57 C56 H56A 108.7 . .
C57 C56 H56B 108.7 . .
O14 C57 C56 119.0(4) . .
O15 C57 O14 119.8(4) . .
O15 C57 C56 121.2(4) . .
O16 C58 N6 125.2(4) . .
O16 C58 C47 119.2(4) . .
N6 C58 C47 115.5(4) . .
C60 C59 N6 122.5(4) . .
C64 C59 N6 118.1(4) . .
C64 C59 C60 119.3(5) . .
C59 C60 H60 120.0 . .
C61 C60 C59 120.0(5) . .
C61 C60 H60 120.0 . .
C60 C61 H61 119.9 . .
C60 C61 C62 120.3(5) . .
C62 C61 H61 119.9 . .
C61 C62 C65 118.4(5) . .
C63 C62 C61 119.5(5) . .
C63 C62 C65 122.1(5) . .
C62 C63 H63 120.0 . .
C62 C63 C64 120.0(5) . .
C64 C63 H63 120.0 . .
C59 C64 C63 120.8(5) . .
C59 C64 H64 119.6 . .
C63 C64 H64 119.6 . .
C62 C65 H65A 108.9 . .
C62 C65 H65B 108.9 . .
H65A C65 H65B 107.7 . .
C66 C65 C62 113.3(4) . .
C66 C65 H65A 108.9 . .
C66 C65 H65B 108.9 . .
O17 C66 Cd2A 84.0(3) . 2_667
O17 C66 O18 121.8(5) . .
O17 C66 C65 119.1(4) . .
O17 C66 O18A 140.7(7) . .
O18 C66 C65 119.0(5) . .
C65 C66 Cd2A 154.6(4) . 2_667
O18A C66 Cd2A 56.8(5) . 2_667
O18A C66 C65 99.3(7) . .
O19 C67 H67 119.9 . .
N7 C67 O19 120.3(8) . .
N7 C67 H67 119.9 . .
N7 C68 H68A 109.5 . .
N7 C68 H68B 109.5 . .
N7 C68 H68C 109.5 . .
H68A C68 H68B 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N7 C69 H69A 109.5 . .
N7 C69 H69B 109.5 . .
N7 C69 H69C 109.5 . .
H69A C69 H69B 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
O26 C79 N11 123.7(6) . .
O26 C79 H79 118.2 . .
N11 C79 H79 118.2 . .
N11 C80 H80A 109.5 . .
N11 C80 H80B 109.5 . .
N11 C80 H80C 109.5 . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
N11 C81 H81A 109.5 . .
N11 C81 H81B 109.5 . .
N11 C81 H81C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
H23C O23 H23D 109.5 . .
C70 N8 C71 121.9(9) . .
C70 N8 C72 119.0(9) . .
C72 N8 C71 119.0(8) . .
O20 C70 N8 124.6(11) . .
O20 C70 H70 117.7 . .
N8 C70 H70 117.7 . .
N8 C71 H71A 109.5 . .
N8 C71 H71B 109.5 . .
N8 C71 H71C 109.5 . .
H71A C71 H71B 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
N8 C72 H72A 109.5 . .
N8 C72 H72B 109.5 . .
N8 C72 H72C 109.5 . .
H72A C72 H72B 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
H24A O24 H24B 109.5 . .
C73 N9 C74 120.8(5) . .
C73 N9 C75 120.8(5) . .
C74 N9 C75 118.0(5) . .
O21 C73 N9 124.0(6) . .
O21 C73 H73 118.0 . .
N9 C73 H73 118.0 . .
N9 C74 H74A 109.5 . .
N9 C74 H74B 109.5 . .
N9 C74 H74C 109.5 . .
H74A C74 H74B 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N9 C75 H75A 109.5 . .
N9 C75 H75B 109.5 . .
N9 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C76 N10 C77 123.7(15) . .
C76 N10 C78 120.7(15) . .
C77 N10 C78 115.2(15) . .
O22 C76 N10 128.0(13) . .
O22 C76 H76 116.0 . .
N10 C76 H76 116.0 . .
N10 C77 H77A 109.5 . .
N10 C77 H77B 109.5 . .
N10 C77 H77C 109.5 . .
H77A C77 H77B 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N10 C78 H78A 109.5 . .
N10 C78 H78B 109.5 . .
N10 C78 H78C 109.5 . .
H78A C78 H78B 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C33 O8A Cd3A 143(2) . .
Cd2A O18A Cd1 103.9(5) 2_667 1_655
C66 O18A Cd1 154.7(16) . 1_655
C66 O18A Cd2A 94.8(7) . 2_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cd3A 3.165(3) .
Cd1 O1 2.187(4) 2_567
Cd1 O6 2.503(4) 1_656
Cd1 O8 2.408(4) .
Cd1 O9 2.347(3) .
Cd1 O14 2.413(4) 1_556
Cd1 O15 2.395(4) 1_556
Cd1 O18 2.463(5) 1_455
Cd1 C33 2.751(5) .
Cd1 O18A 2.315(15) 1_455
Cd2 O2 2.232(4) .
Cd2 O5 2.255(4) 2_566
Cd2 O10 2.209(4) .
Cd2 O14 2.316(4) 2_566
Cd2 O18 2.284(4) 2_667
Cd2 O26 2.252(4) .
Cd2A O2 2.266(5) .
Cd2A O5 2.456(6) 2_566
Cd2A O10A 2.181(17) .
Cd2A C66 2.624(6) 2_667
Cd2A O18A 2.202(10) 2_667
Cd3 O6 2.305(4) 2_566
Cd3 O8 2.294(5) 2_667
Cd3 O10 2.255(5) .
Cd3 O11 2.456(5) .
Cd3 O17 2.291(4) 2_667
Cd3 O19 2.246(5) .
Cd3 C34 2.737(5) .
Cd3A O1 2.381(5) 2_567
Cd3A O6 2.518(5) 1_656
Cd3A O11A 2.24(3) 2_667
Cd3A O19 2.471(6) 2_667
Cd3A O8A 2.05(2) .
O1 Cd1 2.187(4) 2_567
O1 Cd3A 2.381(5) 2_567
O1 C1 1.255(6) .
O2 C1 1.223(6) .
O3 C9 1.232(6) .
O4 C16 1.219(6) .
O5 Cd2 2.255(4) 2_566
O5 Cd2A 2.456(6) 2_566
O5 C24 1.258(6) .
O6 Cd1 2.503(4) 1_454
O6 Cd3 2.305(4) 2_566
O6 Cd3A 2.518(5) 1_454
O6 C24 1.288(6) .
O7 C25 1.233(6) .
O8 Cd3 2.294(5) 2_667
O8 C33 1.283(6) .
O9 C33 1.252(6) .
O10 C34 1.287(6) .
O10A C34 1.252(15) .
O11 C34 1.253(6) .
O11A Cd3A 2.24(3) 2_667
O11A C34 1.267(15) .
O12 C42 1.226(6) .
O13 C49 1.233(6) .
O14 Cd1 2.412(4) 1_554
O14 Cd2 2.316(4) 2_566
O14 C57 1.268(6) .
O15 Cd1 2.395(4) 1_554
O15 C57 1.251(6) .
O16 C58 1.230(6) .
O17 Cd3 2.291(4) 2_667
O17 C66 1.246(6) .
O18 Cd1 2.463(5) 1_655
O18 Cd2 2.284(4) 2_667
O18 C66 1.289(6) .
O19 Cd3A 2.471(6) 2_667
O19 C67 1.333(9) .
O26 C79 1.255(7) .
N1 H1 0.8800 .
N1 C6 1.410(6) .
N1 C9 1.352(6) .
N2 H2 0.8800 .
N2 C16 1.336(7) .
N2 C17 1.430(7) .
N3 H3 0.8800 .
N3 C25 1.356(6) .
N3 C26 1.413(6) .
N4 H4 0.8800 .
N4 C39 1.422(6) .
N4 C42 1.345(6) .
N5 H5 0.8800 .
N5 C49 1.356(6) .
N5 C50 1.418(6) .
N6 H6 0.8800 .
N6 C58 1.348(6) .
N6 C59 1.415(6) .
N7 C67 1.333(9) .
N7 C68 1.495(10) .
N7 C69 1.461(11) .
N11 C79 1.319(8) .
N11 C80 1.468(8) .
N11 C81 1.454(8) .
C1 C2 1.526(8) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.511(7) .
C3 C4 1.373(9) .
C3 C8 1.381(9) .
C4 H4A 0.9500 .
C4 C5 1.387(8) .
C5 H5A 0.9500 .
C5 C6 1.394(7) .
C6 C7 1.381(8) .
C7 H7 0.9500 .
C7 C8 1.407(7) .
C8 H8 0.9500 .
C9 C10 1.507(7) .
C10 C11 1.392(7) .
C10 C15 1.392(7) .
C11 H11 0.9500 .
C11 C12 1.389(7) .
C12 C13 1.386(7) .
C12 C16 1.500(7) .
C13 H13 0.9500 .
C13 C14 1.390(7) .
C14 C15 1.397(7) .
C14 C25 1.498(7) .
C15 H15 0.9500 .
C17 C18 1.376(8) .
C17 C22 1.378(8) .
C18 H18 0.9500 .
C18 C19 1.397(8) .
C19 H19 0.9500 .
C19 C20 1.383(8) .
C20 C21 1.376(7) .
C20 C23 1.527(8) .
C21 H21 0.9500 .
C21 C22 1.378(8) .
C22 H22 0.9500 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.505(7) .
C26 C27 1.393(7) .
C26 C31 1.387(7) .
C27 H27 0.9500 .
C27 C28 1.386(7) .
C28 H28 0.9500 .
C28 C29 1.379(8) .
C29 C30 1.393(7) .
C29 C32 1.526(7) .
C30 H30 0.9500 .
C30 C31 1.389(7) .
C31 H31 0.9500 .
C32 C33 1.522(7) .
C33 O8A 1.335(10) .
C34 C35 1.497(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.503(7) .
C36 C37 1.385(8) .
C36 C41 1.394(7) .
C37 H37 0.9500 .
C37 C38 1.393(7) .
C38 H38 0.9500 .
C38 C39 1.388(7) .
C39 C40 1.390(7) .
C40 H40 0.9500 .
C40 C41 1.384(7) .
C41 H41 0.9500 .
C42 C43 1.514(6) .
C43 C44 1.388(7) .
C43 C48 1.389(6) .
C44 H44 0.9500 .
C44 C45 1.390(7) .
C45 C46 1.396(7) .
C45 C49 1.500(7) .
C46 H46 0.9500 .
C46 C47 1.385(7) .
C47 C48 1.405(6) .
C47 C58 1.504(6) .
C48 H48 0.9500 .
C50 C51 1.393(7) .
C50 C55 1.393(7) .
C51 H51 0.9500 .
C51 C52 1.379(7) .
C52 H52 0.9500 .
C52 C53 1.366(7) .
C53 C54 1.381(7) .
C53 C56 1.523(6) .
C54 H54 0.9500 .
C54 C55 1.392(7) .
C55 H55 0.9500 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C56 C57 1.498(7) .
C59 C60 1.393(7) .
C59 C64 1.383(7) .
C60 H60 0.9500 .
C60 C61 1.390(7) .
C61 H61 0.9500 .
C61 C62 1.402(8) .
C62 C63 1.377(8) .
C62 C65 1.517(7) .
C63 H63 0.9500 .
C63 C64 1.398(7) .
C64 H64 0.9500 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C65 C66 1.515(6) .
C66 Cd2A 2.624(6) 2_667
C66 O18A 1.254(10) .
C67 H67 0.9500 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C79 H79 0.9500 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
O23 H23C 0.8696 .
O23 H23D 0.8702 .
O20 C70 1.231(13) .
N8 C70 1.346(12) .
N8 C71 1.456(11) .
N8 C72 1.428(11) .
C70 H70 0.9500 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
O24 H24A 0.8705 .
O24 H24B 0.8689 .
O21 C73 1.231(7) .
N9 C73 1.320(7) .
N9 C74 1.428(8) .
N9 C75 1.460(7) .
C73 H73 0.9500 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
O22 C76 1.174(15) .
N10 C76 1.336(16) .
N10 C77 1.44(3) .
N10 C78 1.48(2) .
C76 H76 0.9500 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
O18A Cd1 2.315(14) 1_655
O18A Cd2A 2.202(10) 2_667
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O24 0.88 2.00 2.846(6) 162.0 .
N5 H5 O4 0.88 2.01 2.859(5) 161.6 .
N6 H6 O21 0.88 2.01 2.831(6) 154.6 .
C5 H5A O3 0.95 2.28 2.884(7) 120.5 .
O23 H23C O15 0.87 1.97 2.836(5) 175.9 2_676
O23 H23D O13 0.87 2.01 2.822(5) 155.3 1_455
O24 H24A O9 0.87 2.06 2.877(5) 156.6 2_677
O24 H24B O23 0.87 1.88 2.713(6) 160.1 .
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
Cd1 O1 C1 O2 -10.7(10) 2_567 .
Cd1 O1 C1 C2 167.5(5) 2_567 .
Cd1 O6 C24 O5 -170.3(4) 1_454 .
Cd1 O6 C24 C23 9.9(7) 1_454 .
Cd1 O8 C33 O9 -2.2(5) . .
Cd1 O8 C33 C32 178.2(4) . .
Cd1 O9 C33 O8 2.3(5) . .
Cd1 O9 C33 C32 -178.2(4) . .
Cd1 O9 C33 O8A 7.7(13) . .
Cd1 O14 C57 O15 -7.7(5) 1_554 .
Cd1 O14 C57 C56 172.4(4) 1_554 .
Cd1 O15 C57 O14 7.7(5) 1_554 .
Cd1 O15 C57 C56 -172.3(4) 1_554 .
Cd1 O18 C66 O17 -177.4(4) 1_655 .
Cd1 O18 C66 C65 -2.5(8) 1_655 .
Cd1 C33 O8A Cd3A -45(2) . .
Cd2 O2 C1 O1 5.4(11) . .
Cd2 O2 C1 C2 -172.7(5) . .
Cd2 O5 C24 O6 -43.7(9) 2_566 .
Cd2 O5 C24 C23 136.1(5) 2_566 .
Cd2 O10 C34 Cd3 -145.5(7) . .
Cd2 O10 C34 O11 -155.3(5) . .
Cd2 O10 C34 C35 29.7(9) . .
Cd2 O14 C57 O15 -111.3(5) 2_566 .
Cd2 O14 C57 C56 68.7(5) 2_566 .
Cd2 O18 C66 O17 14.7(7) 2_667 .
Cd2 O18 C66 C65 -170.3(4) 2_667 .
Cd2 O26 C79 N11 166.1(4) . .
Cd2A O2 C1 O1 -20.3(10) . .
Cd2A O2 C1 C2 161.5(5) . .
Cd2A O5 C24 O6 -23.0(8) 2_566 .
Cd2A O5 C24 C23 156.8(4) 2_566 .
Cd2A O10A C34 O11A -90(3) . .
Cd2A O10A C34 C35 74(2) . .
Cd2A C66 O18A Cd1 -138(5) 2_667 1_655
Cd3 O6 C24 O5 5.6(7) 2_566 .
Cd3 O6 C24 C23 -174.3(3) 2_566 .
Cd3 O8 C33 Cd1 -109.5(3) 2_667 .
Cd3 O8 C33 O9 -111.7(5) 2_667 .
Cd3 O8 C33 C32 68.7(6) 2_667 .
Cd3 O10 C34 O11 -9.8(6) . .
Cd3 O10 C34 C35 175.2(4) . .
Cd3 O11 C34 O10 8.9(5) . .
Cd3 O11 C34 C35 -176.5(5) . .
Cd3 O17 C66 O18 -48.7(9) 2_667 .
Cd3 O17 C66 C65 136.4(5) 2_667 .
Cd3 O19 C67 N7 12(2) . .
Cd3A O1 C1 O2 163.2(5) 2_567 .
Cd3A O1 C1 C2 -18.6(11) 2_567 .
Cd3A O6 C24 O5 31.9(9) 1_454 .
Cd3A O6 C24 C23 -147.9(4) 1_454 .
Cd3A O11A C34 O10A -22(3) 2_667 .
Cd3A O11A C34 C35 173.0(7) 2_667 .
Cd3A O19 C67 N7 78.9(12) 2_667 .
O1 C1 C2 C3 172.5(6) . .
O2 C1 C2 C3 -9.2(9) . .
O3 C9 C10 C11 16.9(7) . .
O3 C9 C10 C15 -160.1(5) . .
O9 C33 O8A Cd3A -51(2) . .
O10 C34 C35 C36 -172.3(5) . .
O10A C34 C35 C36 155.7(12) . .
O11 C34 C35 C36 13.1(8) . .
O11A C34 C35 C36 -37.8(17) . .
O12 C42 C43 C44 23.1(7) . .
O12 C42 C43 C48 -152.8(5) . .
O17 C66 O18A Cd1 -141(2) . 1_655
O17 C66 O18A Cd2A -4(3) . 2_667
N1 C6 C7 C8 179.5(5) . .
N1 C9 C10 C11 -163.5(5) . .
N1 C9 C10 C15 19.5(7) . .
N2 C17 C18 C19 176.5(5) . .
N2 C17 C22 C21 -177.4(5) . .
N3 C26 C27 C28 179.9(4) . .
N3 C26 C31 C30 -179.7(4) . .
N4 C39 C40 C41 178.7(4) . .
N4 C42 C43 C44 -157.2(4) . .
N4 C42 C43 C48 27.0(7) . .
N5 C50 C51 C52 -177.6(4) . .
N5 C50 C55 C54 177.2(5) . .
N6 C59 C60 C61 -179.2(4) . .
N6 C59 C64 C63 178.5(4) . .
C1 C2 C3 C4 82.8(8) . .
C1 C2 C3 C8 -97.5(7) . .
C2 C3 C4 C5 -179.5(5) . .
C2 C3 C8 C7 179.9(5) . .
C3 C4 C5 C6 -0.6(8) . .
C4 C3 C8 C7 -0.5(8) . .
C4 C5 C6 N1 -179.2(5) . .
C4 C5 C6 C7 0.1(8) . .
C5 C6 C7 C8 0.2(8) . .
C6 N1 C9 O3 -0.6(9) . .
C6 N1 C9 C10 179.8(5) . .
C6 C7 C8 C3 0.0(8) . .
C8 C3 C4 C5 0.8(8) . .
C9 N1 C6 C5 -1.5(8) . .
C9 N1 C6 C7 179.2(5) . .
C9 C10 C11 C12 -177.3(5) . .
C9 C10 C15 C14 178.0(5) . .
C10 C11 C12 C13 -0.8(8) . .
C10 C11 C12 C16 176.9(5) . .
C11 C10 C15 C14 1.1(7) . .
C11 C12 C13 C14 0.9(7) . .
C11 C12 C16 O4 -159.7(5) . .
C11 C12 C16 N2 19.7(8) . .
C12 C13 C14 C15 0.0(7) . .
C12 C13 C14 C25 171.1(4) . .
C13 C12 C16 O4 18.1(7) . .
C13 C12 C16 N2 -162.6(5) . .
C13 C14 C15 C10 -1.0(7) . .
C13 C14 C25 O7 -133.7(5) . .
C13 C14 C25 N3 45.8(6) . .
C15 C10 C11 C12 -0.2(8) . .
C15 C14 C25 O7 37.7(6) . .
C15 C14 C25 N3 -142.8(4) . .
C16 N2 C17 C18 135.2(6) . .
C16 N2 C17 C22 -47.6(8) . .
C16 C12 C13 C14 -176.9(4) . .
C17 N2 C16 O4 -13.9(9) . .
C17 N2 C16 C12 166.7(5) . .
C17 C18 C19 C20 1.7(9) . .
C18 C17 C22 C21 -0.1(8) . .
C18 C19 C20 C21 -1.8(8) . .
C18 C19 C20 C23 179.8(5) . .
C19 C20 C21 C22 0.9(8) . .
C19 C20 C23 C24 -36.7(7) . .
C20 C21 C22 C17 0.0(8) . .
C20 C23 C24 O5 -75.6(6) . .
C20 C23 C24 O6 104.3(5) . .
C21 C20 C23 C24 144.9(5) . .
C22 C17 C18 C19 -0.7(8) . .
C23 C20 C21 C22 179.4(5) . .
C25 N3 C26 C27 -153.9(5) . .
C25 N3 C26 C31 26.9(7) . .
C25 C14 C15 C10 -172.7(4) . .
C26 N3 C25 O7 -0.2(7) . .
C26 N3 C25 C14 -179.6(4) . .
C26 C27 C28 C29 -0.1(8) . .
C27 C26 C31 C30 1.1(7) . .
C27 C28 C29 C30 0.8(7) . .
C27 C28 C29 C32 -177.8(5) . .
C28 C29 C30 C31 -0.5(7) . .
C28 C29 C32 C33 97.2(6) . .
C29 C30 C31 C26 -0.4(7) . .
C29 C32 C33 O8 73.7(6) . .
C29 C32 C33 O9 -105.9(5) . .
C29 C32 C33 O8A 70.0(9) . .
C30 C29 C32 C33 -81.4(6) . .
C31 C26 C27 C28 -0.9(7) . .
C32 C29 C30 C31 178.1(4) . .
C32 C33 O8A Cd3A 134(2) . .
C34 C35 C36 C37 114.7(6) . .
C34 C35 C36 C41 -62.8(7) . .
C35 C36 C37 C38 -179.9(5) . .
C35 C36 C41 C40 177.9(5) . .
C36 C37 C38 C39 3.1(8) . .
C37 C36 C41 C40 0.3(8) . .
C37 C38 C39 N4 179.5(5) . .
C37 C38 C39 C40 -1.9(8) . .
C38 C39 C40 C41 0.1(8) . .
C39 N4 C42 O12 -1.3(8) . .
C39 N4 C42 C43 178.9(4) . .
C39 C40 C41 C36 0.8(8) . .
C41 C36 C37 C38 -2.3(8) . .
C42 N4 C39 C38 4.5(8) . .
C42 N4 C39 C40 -174.1(5) . .
C42 C43 C44 C45 -175.9(4) . .
C42 C43 C48 C47 175.6(4) . .
C43 C44 C45 C46 0.9(7) . .
C43 C44 C45 C49 176.5(4) . .
C44 C43 C48 C47 -0.3(7) . .
C44 C45 C46 C47 -1.7(7) . .
C44 C45 C49 O13 -147.8(5) . .
C44 C45 C49 N5 31.9(7) . .
C45 C46 C47 C48 1.5(7) . .
C45 C46 C47 C58 173.9(4) . .
C46 C45 C49 O13 27.9(7) . .
C46 C45 C49 N5 -152.4(4) . .
C46 C47 C48 C43 -0.5(7) . .
C46 C47 C58 O16 -142.2(5) . .
C46 C47 C58 N6 38.0(7) . .
C48 C43 C44 C45 0.1(7) . .
C48 C47 C58 O16 30.3(7) . .
C48 C47 C58 N6 -149.4(4) . .
C49 N5 C50 C51 -171.3(5) . .
C49 N5 C50 C55 11.8(8) . .
C49 C45 C46 C47 -177.6(4) . .
C50 N5 C49 O13 3.2(8) . .
C50 N5 C49 C45 -176.5(4) . .
C50 C51 C52 C53 -0.8(7) . .
C51 C50 C55 C54 0.4(8) . .
C51 C52 C53 C54 2.2(7) . .
C51 C52 C53 C56 -179.3(4) . .
C52 C53 C54 C55 -2.3(8) . .
C52 C53 C56 C57 -119.8(5) . .
C53 C54 C55 C50 1.0(8) . .
C53 C56 C57 O14 39.5(6) . .
C53 C56 C57 O15 -140.4(5) . .
C54 C53 C56 C57 58.7(6) . .
C55 C50 C51 C52 -0.6(7) . .
C56 C53 C54 C55 179.2(5) . .
C58 N6 C59 C60 31.7(7) . .
C58 N6 C59 C64 -149.4(5) . .
C58 C47 C48 C43 -173.3(4) . .
C59 N6 C58 O16 0.3(8) . .
C59 N6 C58 C47 -179.9(4) . .
C59 C60 C61 C62 0.5(7) . .
C60 C59 C64 C63 -2.5(7) . .
C60 C61 C62 C63 -2.3(8) . .
C60 C61 C62 C65 176.0(5) . .
C61 C62 C63 C64 1.6(7) . .
C61 C62 C65 C66 -88.4(6) . .
C62 C63 C64 C59 0.8(7) . .
C62 C65 C66 Cd2A 124.2(8) . 2_667
C62 C65 C66 O17 -28.9(8) . .
C62 C65 C66 O18 156.0(5) . .
C62 C65 C66 O18A 142.0(16) . .
C63 C62 C65 C66 89.8(6) . .
C64 C59 C60 C61 1.9(7) . .
C65 C62 C63 C64 -176.6(4) . .
C65 C66 O18A Cd1 51(4) . 1_655
C65 C66 O18A Cd2A -171.0(8) . 2_667
C68 N7 C67 O19 -2.2(13) . .
C69 N7 C67 O19 -178.9(8) . .
C80 N11 C79 O26 -177.8(6) . .
C81 N11 C79 O26 -0.9(9) . .
C71 N8 C70 O20 5.6(17) . .
C72 N8 C70 O20 -177.7(11) . .
C74 N9 C73 O21 -2.7(9) . .
C75 N9 C73 O21 -174.9(5) . .
C77 N10 C76 O22 -174(5) . .
C78 N10 C76 O22 -1(5) . .
