#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:26:29 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230155 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/96/1549680.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_1549680
loop_
_publ_author_name
'Shi, Cheng'
'Zhang, Min'
'Hang, Xinxin'
'Bi, Yanfeng'
'Huang, Liangliang'
'Zhou, Kun'
'Xu, Zhenhe'
'Zheng, Zhiping'
_publ_section_title
;
 Assembly of thiacalix[4]arene-supported high-nuclearity Cd24 cluster with
 enhanced photocatalytic activity.
;
_journal_issue                   30
_journal_name_full               Nanoscale
_journal_page_first              14448
_journal_page_last               14454
_journal_paper_doi               10.1039/c8nr03474e
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C288 H378 Cd24 Cl8 N16 O82 P6 S24'
_chemical_formula_weight         9312.50
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-20 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.4712(7)
_cell_length_b                   22.4712(7)
_cell_length_c                   62.0494(18)
_cell_measurement_reflns_used    9299
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      2.1936
_cell_measurement_theta_min      2.1936
_cell_volume                     27134.4(14)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            45339
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.044
_diffrn_reflns_theta_max         25.044
_diffrn_reflns_theta_min         2.660
_exptl_absorpt_coefficient_mu    1.675
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       block
_exptl_crystal_F_000             13908
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.240
_refine_diff_density_max         2.578
_refine_diff_density_min         -2.577
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         10623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0709P)²+691.6636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9380
_reflns_number_total             10623
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nr03474e2.cif
_cod_data_source_block           Cd24
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1549680--1549681.cif.
;
_cod_original_cell_volume        27134.4(19)
_cod_database_code               1549680
_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_min   0.680
_shelx_estimated_absorpt_t_max   0.689
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.53085(2) 0.42259(2) 0.36853(2) 0.02599(13) Uani 1 1 d . . . . .
Cd2 Cd 0.53509(2) 0.26992(2) 0.37380(2) 0.02699(13) Uani 1 1 d . . . . .
Cd3 Cd 0.35312(2) 0.16659(2) 0.35261(2) 0.02594(13) Uani 1 1 d . . . . .
Cd4 Cd 0.67933(2) 0.65583(2) 0.32045(2) 0.02566(13) Uani 1 1 d . . . . .
P1 P 0.64610(8) 0.51060(8) 0.33943(3) 0.0249(3) Uani 1 1 d . . . . .
S1 S 0.53398(9) 0.48197(8) 0.40777(3) 0.0303(4) Uani 1 1 d . . . . .
S2 S 0.53521(8) 0.23674(8) 0.41558(3) 0.0282(3) Uani 1 1 d . . . . .
S3 S 0.26779(8) 0.09648(8) 0.38380(3) 0.0297(3) Uani 1 1 d . . . . .
S4 S 0.26988(8) 0.34627(8) 0.37374(3) 0.0273(3) Uani 1 1 d . . . . .
Cl1 Cl 0.26002(9) 0.07670(10) 0.32633(3) 0.0392(4) Uani 1 1 d . . . . .
Cl2 Cl 0.6667 0.3333 0.36580(5) 0.0313(6) Uani 1 3 d S T P . .
O1 O 0.5483(2) 0.3610(2) 0.39240(7) 0.0293(10) Uani 1 1 d . . . . .
O2 O 0.4205(2) 0.2034(2) 0.38285(7) 0.0274(9) Uani 1 1 d . . . . .
O3 O 0.3068(2) 0.2353(2) 0.36088(7) 0.0304(10) Uani 1 1 d . . . . .
O4 O 0.4210(2) 0.3857(2) 0.37711(7) 0.0293(10) Uani 1 1 d . . . . .
O5 O 0.6510(2) 0.4705(2) 0.35846(7) 0.0304(10) Uani 1 1 d . . . . .
O6 O 0.5720(2) 0.4993(2) 0.34081(7) 0.0272(9) Uani 1 1 d . . . . .
O7 O 0.6983(2) 0.5881(2) 0.34146(7) 0.0298(10) Uani 1 1 d . . . . .
O8 O 0.6592(2) 0.4876(2) 0.31737(7) 0.0285(10) Uani 1 1 d . . . . .
O9 O 0.6055(3) 0.4024(3) 0.37394(8) 0.0425(12) Uani 1 1 d . . . . .
O10 O 0.5350(3) 0.5138(3) 0.35326(9) 0.0492(14) Uani 1 1 d . . . . .
O11 O 0.4437(3) 0.2555(3) 0.36791(8) 0.0448(13) Uani 1 1 d . . . . .
O12 O 0.6440(3) 0.6932(3) 0.34886(9) 0.0527(14) Uani 1 1 d . . . . .
C1 C 0.5371(3) 0.3608(3) 0.41330(10) 0.0281(14) Uani 1 1 d . . . . .
C2 C 0.5311(3) 0.4139(3) 0.42337(11) 0.0299(14) Uani 1 1 d . . . . .
C3 C 0.5255(4) 0.4157(4) 0.44585(11) 0.0341(15) Uani 1 1 d . . . . .
H3A H 0.5228 0.4527 0.4522 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5238(4) 0.3651(4) 0.45909(11) 0.0367(16) Uani 1 1 d . . . . .
C5 C 0.5270(4) 0.3114(4) 0.44897(11) 0.0343(15) Uani 1 1 d . . . . .
H5A H 0.5258 0.2758 0.4576 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5319(3) 0.3082(3) 0.42692(10) 0.0290(14) Uani 1 1 d . . . . .
C7 C 0.4008(3) 0.1641(3) 0.39998(11) 0.0306(14) Uani 1 1 d . . . . .
C8 C 0.4472(3) 0.1706(3) 0.41672(11) 0.0296(14) Uani 1 1 d . . . . .
C9 C 0.4263(4) 0.1266(4) 0.43423(12) 0.0386(16) Uani 1 1 d . . . . .
H9A H 0.4594 0.1325 0.4448 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3590(4) 0.0744(4) 0.43694(13) 0.0449(19) Uani 1 1 d . . . . .
C11 C 0.3119(4) 0.0682(4) 0.42128(12) 0.0391(17) Uani 1 1 d . . . . .
H11A H 0.2650 0.0338 0.4229 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3318(3) 0.1112(4) 0.40328(11) 0.0312(14) Uani 1 1 d . . . . .
C13 C 0.2672(3) 0.2208(4) 0.37790(11) 0.0305(14) Uani 1 1 d . . . . .
C14 C 0.2425(3) 0.1589(4) 0.38983(12) 0.0326(15) Uani 1 1 d . . . . .
C15 C 0.1951(4) 0.1419(4) 0.40650(12) 0.0404(17) Uani 1 1 d . . . . .
H15A H 0.1786 0.0989 0.4135 0.048 Uiso 1 1 calc R U . . .
C16 C 0.1708(4) 0.1850(4) 0.41330(14) 0.046(2) Uani 1 1 d . . . . .
C17 C 0.1967(4) 0.2464(4) 0.40224(13) 0.0402(17) Uani 1 1 d . . . . .
H17A H 0.1818 0.2776 0.4064 0.048 Uiso 1 1 calc R U . . .
C18 C 0.2429(4) 0.2646(4) 0.38550(12) 0.0338(15) Uani 1 1 d . . . . .
C19 C 0.4012(4) 0.4143(3) 0.39164(10) 0.0293(14) Uani 1 1 d . . . . .
C20 C 0.3328(4) 0.4022(4) 0.39266(11) 0.0321(15) Uani 1 1 d . . . . .
C21 C 0.3106(4) 0.4309(4) 0.40841(11) 0.0352(16) Uani 1 1 d . . . . .
H21A H 0.2641 0.4206 0.4084 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3548(4) 0.4743(4) 0.42417(13) 0.0438(18) Uani 1 1 d . . . . .
C23 C 0.4228(4) 0.4875(4) 0.42336(12) 0.0400(17) Uani 1 1 d . . . . .
H23A H 0.4545 0.5168 0.4339 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4455(4) 0.4592(4) 0.40766(11) 0.0325(15) Uani 1 1 d . . . . .
C25 C 0.5245(5) 0.3687(5) 0.48390(12) 0.051(2) Uani 1 1 d . . . . .
C26 C 0.3385(5) 0.0245(6) 0.45630(15) 0.062(3) Uani 1 1 d . . . . .
C27 C 0.1171(5) 0.1669(5) 0.43163(15) 0.056(2) Uani 1 1 d . . . . .
C28 C 0.3304(5) 0.5053(5) 0.44209(15) 0.055(2) Uani 1 1 d . . . . .
C29 C 0.5942(6) 0.3815(7) 0.49175(16) 0.080(4) Uani 1 1 d . . . . .
H29A H 0.6305 0.4249 0.4857 0.120 Uiso 1 1 calc R U . . .
H29B H 0.5958 0.3842 0.5075 0.120 Uiso 1 1 calc R U . . .
H29C H 0.6011 0.3438 0.4871 0.120 Uiso 1 1 calc R U . . .
C30 C 0.5130(5) 0.4268(5) 0.49188(13) 0.054(2) Uani 1 1 d . . . . .
H30A H 0.4682 0.4187 0.4868 0.081 Uiso 1 1 calc R U . . .
H30B H 0.5141 0.4280 0.5077 0.081 Uiso 1 1 calc R U . . .
H30C H 0.5493 0.4708 0.4862 0.081 Uiso 1 1 calc R U . . .
C31 C 0.4691(7) 0.3008(5) 0.49360(14) 0.070(3) Uani 1 1 d . . . . .
H31A H 0.4237 0.2915 0.4887 0.106 Uiso 1 1 calc R U . . .
H31B H 0.4766 0.2635 0.4889 0.106 Uiso 1 1 calc R U . . .
H31C H 0.4713 0.3039 0.5094 0.106 Uiso 1 1 calc R U . . .
C32 C 0.3668(10) 0.0663(12) 0.4769(3) 0.093(6) Uani 0.67(2) 1 d . . P A 1
H32A H 0.3463 0.0955 0.4790 0.140 Uiso 0.67(2) 1 calc R U P A 1
H32B H 0.3553 0.0350 0.4892 0.140 Uiso 0.67(2) 1 calc R U P A 1
H32C H 0.4168 0.0951 0.4758 0.140 Uiso 0.67(2) 1 calc R U P A 1
C33 C 0.3711(9) -0.0210(11) 0.4532(3) 0.093(6) Uani 0.67(2) 1 d . . P A 1
H33A H 0.3533 -0.0480 0.4400 0.140 Uiso 0.67(2) 1 calc R U P A 1
H33B H 0.4211 0.0081 0.4522 0.140 Uiso 0.67(2) 1 calc R U P A 1
H33C H 0.3596 -0.0520 0.4656 0.140 Uiso 0.67(2) 1 calc R U P A 1
C34 C 0.2602(10) -0.0238(13) 0.4578(3) 0.093(6) Uani 0.67(2) 1 d . . P A 1
H34A H 0.2433 -0.0500 0.4444 0.140 Uiso 0.67(2) 1 calc R U P A 1
H34B H 0.2497 -0.0556 0.4699 0.140 Uiso 0.67(2) 1 calc R U P A 1
H34C H 0.2377 0.0035 0.4601 0.140 Uiso 0.67(2) 1 calc R U P A 1
C32' C 0.394(2) 0.043(2) 0.4737(7) 0.090(10) Uani 0.33(2) 1 d . . P A 2
H32D H 0.3755 0.0088 0.4852 0.134 Uiso 0.33(2) 1 calc R U P A 2
H32E H 0.4343 0.0453 0.4673 0.134 Uiso 0.33(2) 1 calc R U P A 2
H32F H 0.4060 0.0885 0.4798 0.134 Uiso 0.33(2) 1 calc R U P A 2
C33' C 0.3045(19) -0.053(2) 0.4483(6) 0.090(10) Uani 0.33(2) 1 d . . P A 2
H33D H 0.2700 -0.0610 0.4372 0.134 Uiso 0.33(2) 1 calc R U P A 2
H33E H 0.3400 -0.0608 0.4422 0.134 Uiso 0.33(2) 1 calc R U P A 2
H33F H 0.2824 -0.0837 0.4605 0.134 Uiso 0.33(2) 1 calc R U P A 2
C34' C 0.274(2) 0.021(3) 0.4671(7) 0.090(10) Uani 0.33(2) 1 d . . P A 2
H34D H 0.2379 0.0090 0.4562 0.134 Uiso 0.33(2) 1 calc R U P A 2
H34E H 0.2564 -0.0138 0.4785 0.134 Uiso 0.33(2) 1 calc R U P A 2
H34F H 0.2863 0.0660 0.4733 0.134 Uiso 0.33(2) 1 calc R U P A 2
C35 C 0.1477(6) 0.2256(6) 0.44894(16) 0.072(3) Uani 1 1 d . . . . .
H35A H 0.1599 0.2695 0.4421 0.107 Uiso 1 1 calc R U . . .
H35B H 0.1135 0.2156 0.4602 0.107 Uiso 1 1 calc R U . . .
H35C H 0.1889 0.2284 0.4553 0.107 Uiso 1 1 calc R U . . .
C36 C 0.0986(5) 0.1000(5) 0.44210(16) 0.062(3) Uani 1 1 d . . . . .
H36A H 0.1399 0.1027 0.4484 0.093 Uiso 1 1 calc R U . . .
H36B H 0.0646 0.0902 0.4535 0.093 Uiso 1 1 calc R U . . .
H36C H 0.0792 0.0633 0.4313 0.093 Uiso 1 1 calc R U . . .
C37 C 0.0548(5) 0.1640(6) 0.42189(17) 0.065(3) Uani 1 1 d . . . . .
H37A H 0.0677 0.2082 0.4151 0.097 Uiso 1 1 calc R U . . .
H37B H 0.0353 0.1275 0.4110 0.097 Uiso 1 1 calc R U . . .
H37C H 0.0207 0.1544 0.4332 0.097 Uiso 1 1 calc R U . . .
C38 C 0.3387(7) 0.4797(6) 0.46425(16) 0.076(3) Uani 1 1 d . . . . .
H38A H 0.3869 0.4927 0.4664 0.114 Uiso 1 1 calc R U . . .
H38B H 0.3246 0.5005 0.4756 0.114 Uiso 1 1 calc R U . . .
H38C H 0.3099 0.4296 0.4649 0.114 Uiso 1 1 calc R U . . .
C39 C 0.2559(6) 0.4836(7) 0.44004(19) 0.085(4) Uani 1 1 d . . . . .
H39A H 0.2283 0.4333 0.4403 0.127 Uiso 1 1 calc R U . . .
H39B H 0.2423 0.5025 0.4521 0.127 Uiso 1 1 calc R U . . .
H39C H 0.2482 0.5008 0.4264 0.127 Uiso 1 1 calc R U . . .
C40 C 0.3748(6) 0.5824(6) 0.4418(2) 0.081(3) Uani 1 1 d . . . . .
H40A H 0.4232 0.5950 0.4432 0.122 Uiso 1 1 calc R U . . .
H40B H 0.3680 0.6003 0.4282 0.122 Uiso 1 1 calc R U . . .
H40C H 0.3622 0.6020 0.4538 0.122 Uiso 1 1 calc R U . . .
N1 N 0.5757(7) 0.6709(5) 0.37722(18) 0.102(4) Uani 1 1 d . . . . .
C41 C 0.5927(6) 0.6537(5) 0.35861(17) 0.072(3) Uani 1 1 d . . . . .
H41A H 0.5637 0.6091 0.3528 0.086 Uiso 1 1 calc R U . . .
C42 C 0.6191(11) 0.7376(8) 0.3871(3) 0.149(8) Uani 1 1 d . . . . .
H42A H 0.5982 0.7406 0.4006 0.224 Uiso 1 1 calc R U . . .
H42B H 0.6645 0.7433 0.3901 0.224 Uiso 1 1 calc R U . . .
H42C H 0.6240 0.7738 0.3772 0.224 Uiso 1 1 calc R U . . .
C43 C 0.5083(10) 0.6242(7) 0.3878(3) 0.077(5) Uani 0.669(16) 1 d . . P B 1
H43A H 0.5047 0.6451 0.4012 0.116 Uiso 0.669(16) 1 calc R U P B 1
H43B H 0.4708 0.6168 0.3781 0.116 Uiso 0.669(16) 1 calc R U P B 1
H43C H 0.5052 0.5800 0.3910 0.116 Uiso 0.669(16) 1 calc R U P B 1
C43' C 0.521(2) 0.5849(14) 0.3844(5) 0.077(5) Uani 0.331(16) 1 d . . P B 2
H43D H 0.5003 0.5827 0.3984 0.116 Uiso 0.331(16) 1 calc R U P B 2
H43E H 0.4848 0.5627 0.3735 0.116 Uiso 0.331(16) 1 calc R U P B 2
H43F H 0.5475 0.5610 0.3851 0.116 Uiso 0.331(16) 1 calc R U P B 2
O13 O 0.2794(6) 0.2038(6) 0.48160(18) 0.117(2) Uiso 1 1 d . . . . .
N2 N 0.3285(7) 0.2617(7) 0.4515(2) 0.117(2) Uiso 1 1 d . . . . .
C44 C 0.3581(9) 0.2735(9) 0.4298(3) 0.117(2) Uiso 1 1 d . . . . .
C45 C 0.3308(9) 0.3231(9) 0.4603(3) 0.117(2) Uiso 1 1 d . . . . .
C46 C 0.3073(9) 0.1962(9) 0.4597(3) 0.117(2) Uiso 1 1 d . . . . .
O14 O 0.4297(13) 0.7250(13) 0.3682(4) 0.134(5) Uiso 0.5 1 d . . P . .
N3 N 0.4952(17) 0.7440(17) 0.3271(5) 0.134(5) Uiso 0.5 1 d . . P . .
C47 C 0.561(2) 0.795(2) 0.3235(6) 0.134(5) Uiso 0.5 1 d . . P . .
C48 C 0.464(2) 0.668(2) 0.3248(6) 0.134(5) Uiso 0.5 1 d . . P . .
C49 C 0.485(2) 0.761(2) 0.3513(6) 0.134(5) Uiso 0.5 1 d . . P . .
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O9 Cd1 O1 45.48(18) . .
O9 Cd1 O10 129.6(2) . .
O1 Cd1 O10 159.1(2) . .
O9 Cd1 O4 141.33(19) . .
O1 Cd1 O4 96.76(17) . .
O10 Cd1 O4 88.5(2) . .
O9 Cd1 O6 103.42(19) . .
O1 Cd1 O6 148.71(16) . .
O10 Cd1 O6 33.33(18) . .
O4 Cd1 O6 114.51(16) . .
O9 Cd1 O8 73.24(19) . 18_545
O1 Cd1 O8 78.07(16) . 18_545
O10 Cd1 O8 121.94(18) . 18_545
O4 Cd1 O8 93.60(16) . 18_545
O6 Cd1 O8 97.99(15) . 18_545
O9 Cd1 O5 42.54(18) . .
O1 Cd1 O5 86.76(16) . .
O10 Cd1 O5 87.52(19) . .
O4 Cd1 O5 175.92(16) . .
O6 Cd1 O5 62.03(15) . .
O8 Cd1 O5 89.14(16) 18_545 .
O9 Cd1 S1 98.15(15) . .
O1 Cd1 S1 74.92(12) . .
O10 Cd1 S1 87.19(15) . .
O4 Cd1 S1 74.12(12) . .
O6 Cd1 S1 113.43(12) . .
O8 Cd1 S1 148.57(12) 18_545 .
O5 Cd1 S1 104.94(11) . .
O9 Cd1 P1 72.34(15) . .
O1 Cd1 P1 117.44(12) . .
O10 Cd1 P1 60.22(15) . .
O4 Cd1 P1 145.76(12) . .
O6 Cd1 P1 31.27(11) . .
O8 Cd1 P1 92.19(12) 18_545 .
O5 Cd1 P1 30.88(11) . .
S1 Cd1 P1 114.39(5) . .
O11 Cd2 O5 101.3(2) . 2_655
O11 Cd2 O1 84.0(2) . .
O5 Cd2 O1 173.57(17) 2_655 .
O11 Cd2 O8 52.2(2) . 18_545
O5 Cd2 O8 108.81(16) 2_655 18_545
O1 Cd2 O8 77.29(16) . 18_545
O11 Cd2 O2 36.5(2) . .
O5 Cd2 O2 88.72(17) 2_655 .
O1 Cd2 O2 93.54(16) . .
O8 Cd2 O2 88.67(16) 18_545 .
O11 Cd2 O9 139.3(2) . 2_655
O5 Cd2 O9 40.56(16) 2_655 2_655
O1 Cd2 O9 133.28(17) . 2_655
O8 Cd2 O9 137.65(16) 18_545 2_655
O2 Cd2 O9 112.78(17) . 2_655
O11 Cd2 O9 100.4(2) . .
O5 Cd2 O9 142.04(17) 2_655 .
O1 Cd2 O9 38.55(16) . .
O8 Cd2 O9 63.00(16) 18_545 .
O2 Cd2 O9 126.03(16) . .
O9 Cd2 O9 119.0(2) 2_655 .
O11 Cd2 Cl2 150.26(18) . .
O5 Cd2 Cl2 87.00(13) 2_655 .
O1 Cd2 Cl2 90.14(12) . .
O8 Cd2 Cl2 98.02(12) 18_545 .
O2 Cd2 Cl2 172.93(11) . .
O9 Cd2 Cl2 60.57(12) 2_655 .
O9 Cd2 Cl2 59.77(12) . .
O11 Cd2 S2 106.32(16) . .
O5 Cd2 S2 99.98(12) 2_655 .
O1 Cd2 S2 74.86(12) . .
O8 Cd2 S2 146.56(12) 18_545 .
O2 Cd2 S2 75.05(11) . .
O9 Cd2 S2 75.75(12) 2_655 .
O9 Cd2 S2 103.34(12) . .
Cl2 Cd2 S2 100.16(7) . .
O6 Cd3 O11 75.35(18) 18_545 .
O6 Cd3 O2 109.59(16) 18_545 .
O11 Cd3 O2 35.41(18) . .
O6 Cd3 O3 86.24(16) 18_545 .
O11 Cd3 O3 79.68(18) . .
O2 Cd3 O3 90.79(16) . .
O6 Cd3 O7 86.09(16) 18_545 2_655
O11 Cd3 O7 95.80(18) . 2_655
O2 Cd3 O7 89.29(16) . 2_655
O3 Cd3 O7 171.88(16) . 2_655
O6 Cd3 O10 30.36(17) 18_545 18_545
O11 Cd3 O10 105.3(2) . 18_545
O2 Cd3 O10 139.94(17) . 18_545
O3 Cd3 O10 86.90(17) . 18_545
O7 Cd3 O10 87.82(17) 2_655 18_545
O6 Cd3 S3 163.69(12) 18_545 .
O11 Cd3 S3 106.85(14) . .
O2 Cd3 S3 76.42(11) . .
O3 Cd3 S3 78.42(12) . .
O7 Cd3 S3 109.47(12) 2_655 .
O10 Cd3 S3 141.35(14) 18_545 .
O6 Cd3 Cl1 91.54(12) 18_545 .
O11 Cd3 Cl1 166.77(15) . .
O2 Cd3 Cl1 156.29(12) . .
O3 Cd3 Cl1 101.55(12) . .
O7 Cd3 Cl1 81.31(12) 2_655 .
O10 Cd3 Cl1 61.81(14) 18_545 .
S3 Cd3 Cl1 86.22(6) . .
O7 Cd4 O12 91.2(2) . .
O7 Cd4 O4 95.49(16) . 17
O12 Cd4 O4 172.54(19) . 17
O7 Cd4 O3 110.09(16) . 17
O12 Cd4 O3 93.0(2) . 17
O4 Cd4 O3 87.85(16) 17 17
O7 Cd4 S4 169.37(13) . 17
O12 Cd4 S4 95.80(16) . 17
O4 Cd4 S4 77.13(11) 17 17
O3 Cd4 S4 77.61(11) 17 17
O7 Cd4 Cl1 81.76(12) . 3_665
O12 Cd4 Cl1 97.13(17) . 3_665
O4 Cd4 Cl1 80.61(12) 17 3_665
O3 Cd4 Cl1 164.32(12) 17 3_665
S4 Cd4 Cl1 89.42(5) 17 3_665
O5 P1 O8 114.0(3) . .
O5 P1 O7 111.4(3) . .
O8 P1 O7 106.6(3) . .
O5 P1 O6 104.4(3) . .
O8 P1 O6 111.3(3) . .
O7 P1 O6 109.1(3) . .
O5 P1 Cd1 55.21(18) . .
O8 P1 Cd1 124.56(19) . .
O7 P1 Cd1 128.44(19) . .
O6 P1 Cd1 49.44(16) . .
C2 S1 C24 101.4(3) . .
C2 S1 Cd1 94.8(2) . .
C24 S1 Cd1 95.9(2) . .
C8 S2 C6 101.9(3) . .
C8 S2 Cd2 96.6(2) . .
C6 S2 Cd2 97.1(2) . .
C12 S3 C14 104.8(3) . .
C12 S3 Cd3 96.3(2) . .
C14 S3 Cd3 96.1(2) . .
C18 S4 C20 101.5(3) . .
C18 S4 Cd4 97.8(2) . 18_545
C20 S4 Cd4 95.9(2) . 18_545
Cd3 Cl1 Cd4 87.70(5) . 2_655
Cd2 Cl2 Cd2 116.47(4) 3_665 .
Cd2 Cl2 Cd2 116.47(4) 3_665 2_655
Cd2 Cl2 Cd2 116.47(4) . 2_655
C1 O1 O9 142.2(5) . .
C1 O1 Cd1 124.8(4) . .
O9 O1 Cd1 60.1(2) . .
C1 O1 Cd2 124.5(4) . .
O9 O1 Cd2 82.3(3) . .
Cd1 O1 Cd2 104.19(17) . .
C7 O2 O11 167.9(5) . .
C7 O2 Cd3 118.8(4) . .
O11 O2 Cd3 69.9(3) . .
C7 O2 Cd2 121.7(4) . .
O11 O2 Cd2 57.3(3) . .
Cd3 O2 Cd2 110.87(17) . .
C13 O3 Cd3 119.4(4) . .
C13 O3 Cd4 118.7(4) . 18_545
Cd3 O3 Cd4 119.12(19) . 18_545
C19 O4 Cd1 124.4(4) . .
C19 O4 Cd4 117.7(4) . 18_545
Cd1 O4 Cd4 107.91(18) . 18_545
P1 O5 O9 143.4(4) . .
P1 O5 Cd2 134.2(3) . 3_665
O9 O5 Cd2 81.1(3) . 3_665
P1 O5 Cd1 93.9(2) . .
O9 O5 Cd1 53.7(2) . .
Cd2 O5 Cd1 131.6(2) 3_665 .
O10 O6 P1 139.8(4) . .
O10 O6 Cd3 89.9(3) . 17
P1 O6 Cd3 127.7(2) . 17
O10 O6 Cd1 70.7(3) . .
P1 O6 Cd1 99.3(2) . .
Cd3 O6 Cd1 116.11(19) 17 .
P1 O7 Cd4 115.5(2) . .
P1 O7 Cd3 131.5(3) . 3_665
Cd4 O7 Cd3 108.99(18) . 3_665
P1 O8 Cd2 139.4(3) . 17
P1 O8 Cd1 120.3(2) . 17
Cd2 O8 Cd1 99.87(16) 17 17
O1 O9 O5 152.2(4) . .
O1 O9 Cd1 74.4(3) . .
O5 O9 Cd1 83.8(3) . .
O1 O9 Cd2 133.2(3) . 3_665
O5 O9 Cd2 58.4(2) . 3_665
Cd1 O9 Cd2 138.5(3) . 3_665
O1 O9 Cd2 59.2(2) . .
O5 O9 Cd2 143.4(3) . .
Cd1 O9 Cd2 99.4(2) . .
Cd2 O9 Cd2 121.0(2) 3_665 .
O6 O10 Cd1 75.9(3) . .
O6 O10 Cd3 59.8(3) . 17
Cd1 O10 Cd3 105.6(2) . 17
O2 O11 Cd2 86.2(3) . .
O2 O11 Cd3 74.7(3) . .
Cd2 O11 Cd3 130.1(3) . .
C41 O12 Cd4 120.0(6) . .
O1 C1 C6 121.8(6) . .
O1 C1 C2 122.1(6) . .
C6 C1 C2 116.1(6) . .
C3 C2 C1 120.8(6) . .
C3 C2 S1 118.7(5) . .
C1 C2 S1 120.4(5) . .
C4 C3 C2 122.2(6) . .
C4 C3 H3A 118.9 . .
C2 C3 H3A 118.9 . .
C3 C4 C5 116.7(6) . .
C3 C4 C25 123.6(7) . .
C5 C4 C25 119.4(7) . .
C6 C5 C4 122.2(7) . .
C6 C5 H5A 118.9 . .
C4 C5 H5A 118.9 . .
C5 C6 C1 121.8(6) . .
C5 C6 S2 118.5(5) . .
C1 C6 S2 119.6(5) . .
O2 C7 C12 122.8(6) . .
O2 C7 C8 122.6(6) . .
C12 C7 C8 114.6(6) . .
C9 C8 C7 121.9(6) . .
C9 C8 S2 117.7(5) . .
C7 C8 S2 120.4(5) . .
C8 C9 C10 122.5(7) . .
C8 C9 H9A 118.8 . .
C10 C9 H9A 118.8 . .
C9 C10 C11 117.0(7) . .
C9 C10 C26 120.7(7) . .
C11 C10 C26 122.3(7) . .
C10 C11 C12 121.7(7) . .
C10 C11 H11A 119.2 . .
C12 C11 H11A 119.2 . .
C11 C12 C7 122.2(6) . .
C11 C12 S3 117.8(5) . .
C7 C12 S3 120.0(5) . .
O3 C13 C14 122.9(6) . .
O3 C13 C18 122.9(6) . .
C14 C13 C18 114.1(6) . .
C15 C14 C13 121.6(6) . .
C15 C14 S3 115.9(5) . .
C13 C14 S3 122.4(5) . .
C16 C15 C14 123.0(7) . .
C16 C15 H15A 118.5 . .
C14 C15 H15A 118.5 . .
C17 C16 C15 115.4(7) . .
C17 C16 C27 120.5(7) . .
C15 C16 C27 124.1(7) . .
C18 C17 C16 123.3(7) . .
C18 C17 H17A 118.4 . .
C16 C17 H17A 118.4 . .
C17 C18 C13 122.5(6) . .
C17 C18 S4 115.7(5) . .
C13 C18 S4 121.8(5) . .
O4 C19 C24 123.1(6) . .
O4 C19 C20 122.5(6) . .
C24 C19 C20 114.5(6) . .
C21 C20 C19 123.0(6) . .
C21 C20 S4 116.6(5) . .
C19 C20 S4 120.4(5) . .
C22 C21 C20 121.7(7) . .
C22 C21 H21A 119.2 . .
C20 C21 H21A 119.2 . .
C21 C22 C23 116.3(7) . .
C21 C22 C28 122.1(7) . .
C23 C22 C28 121.5(7) . .
C24 C23 C22 122.5(7) . .
C24 C23 H23A 118.7 . .
C22 C23 H23A 118.7 . .
C23 C24 C19 122.1(7) . .
C23 C24 S1 118.4(6) . .
C19 C24 S1 119.5(5) . .
C29 C25 C31 108.1(9) . .
C29 C25 C30 109.3(8) . .
C31 C25 C30 108.8(8) . .
C29 C25 C4 108.2(7) . .
C31 C25 C4 111.0(7) . .
C30 C25 C4 111.4(7) . .
C32 C26 C33 108.8(13) . .
C32 C26 C34 111.0(13) . .
C33 C26 C34 107.1(14) . .
C32 C26 C10 109.0(10) . .
C32' C26 C10 116.1(15) . .
C33 C26 C10 108.6(9) . .
C34 C26 C10 112.2(8) . .
C32' C26 C34' 108(2) . .
C10 C26 C34' 107.3(14) . .
C32' C26 C33' 114(2) . .
C10 C26 C33' 110.8(15) . .
C34' C26 C33' 99(2) . .
C36 C27 C37 110.4(8) . .
C36 C27 C16 111.7(7) . .
C37 C27 C16 107.6(8) . .
C36 C27 C35 109.4(9) . .
C37 C27 C35 108.7(8) . .
C16 C27 C35 108.9(8) . .
C39 C28 C40 111.3(9) . .
C39 C28 C38 106.2(9) . .
C40 C28 C38 107.9(9) . .
C39 C28 C22 112.4(7) . .
C40 C28 C22 109.1(8) . .
C38 C28 C22 109.7(8) . .
C25 C29 H29A 109.5 . .
C25 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C25 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C25 C30 H30A 109.5 . .
C25 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C25 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C25 C31 H31A 109.5 . .
C25 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C25 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C26 C32 H32A 109.5 . .
C26 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C26 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C26 C33 H33A 109.5 . .
C26 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C26 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C26 C34 H34A 109.5 . .
C26 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C26 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C26 C32' H32D 109.5 . .
C26 C32' H32E 109.5 . .
H32D C32' H32E 109.5 . .
C26 C32' H32F 109.5 . .
H32D C32' H32F 109.5 . .
H32E C32' H32F 109.5 . .
C26 C33' H33D 109.5 . .
C26 C33' H33E 109.5 . .
H33D C33' H33E 109.5 . .
C26 C33' H33F 109.5 . .
H33D C33' H33F 109.5 . .
H33E C33' H33F 109.5 . .
C26 C34' H34D 109.5 . .
C26 C34' H34E 109.5 . .
H34D C34' H34E 109.5 . .
C26 C34' H34F 109.5 . .
H34D C34' H34F 109.5 . .
H34E C34' H34F 109.5 . .
C27 C35 H35A 109.5 . .
C27 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C27 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C27 C36 H36A 109.5 . .
C27 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C27 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C27 C37 H37A 109.5 . .
C27 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C27 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C28 C38 H38A 109.5 . .
C28 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C28 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C28 C39 H39A 109.5 . .
C28 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C28 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C28 C40 H40A 109.5 . .
C28 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C28 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C41 N1 C42 121.5(11) . .
C41 N1 C43 120.8(12) . .
C42 N1 C43 117.5(10) . .
C41 N1 C43' 92.5(11) . .
C42 N1 C43' 140.4(15) . .
O12 C41 N1 121.8(10) . .
O12 C41 H41A 119.1 . .
N1 C41 H41A 119.1 . .
N1 C42 H42A 109.5 . .
N1 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N1 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N1 C43 H43A 109.5 . .
N1 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N1 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N1 C43' H43D 109.5 . .
N1 C43' H43E 109.5 . .
H43D C43' H43E 109.5 . .
N1 C43' H43F 109.5 . .
H43D C43' H43F 109.5 . .
H43E C43' H43F 109.5 . .
C46 N2 C45 134.0(15) . .
C46 N2 C44 114.0(14) . .
C45 N2 C44 111.9(14) . .
N2 C46 O13 98.3(13) . .
C47 N3 C48 130(3) . .
C47 N3 C49 100(3) . .
C48 N3 C49 109(3) . .
O14 C49 N3 134(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O9 1.974(6) .
Cd1 O1 2.193(4) .
Cd1 O10 2.217(6) .
Cd1 O4 2.239(4) .
Cd1 O6 2.278(4) .
Cd1 O8 2.286(4) 18_545
Cd1 O5 2.436(5) .
Cd1 S1 2.7604(17) .
Cd1 P1 2.9593(17) .
Cd2 O11 1.948(5) .
Cd2 O5 2.169(4) 2_655
Cd2 O1 2.237(4) .
Cd2 O8 2.281(4) 18_545
Cd2 O2 2.309(4) .
Cd2 O9 2.516(6) 2_655
Cd2 O9 2.581(5) .
Cd2 Cl2 2.6087(8) .
Cd2 S2 2.6980(17) .
Cd3 O6 2.206(4) 18_545
Cd3 O11 2.229(6) .
Cd3 O2 2.290(4) .
Cd3 O3 2.309(4) .
Cd3 O7 2.346(5) 2_655
Cd3 O10 2.553(6) 18_545
Cd3 S3 2.6233(17) .
Cd3 Cl1 2.6248(18) .
Cd4 O7 2.202(4) .
Cd4 O12 2.260(5) .
Cd4 O4 2.294(4) 17
Cd4 O3 2.343(5) 17
Cd4 S4 2.5976(16) 17
Cd4 Cl1 2.7202(19) 3_665
P1 O5 1.522(5) .
P1 O8 1.543(4) .
P1 O7 1.543(5) .
P1 O6 1.556(5) .
S1 C2 1.783(7) .
S1 C24 1.788(7) .
S2 C8 1.785(7) .
S2 C6 1.789(7) .
S3 C12 1.778(7) .
S3 C14 1.796(7) .
S4 C18 1.777(7) .
S4 C20 1.782(7) .
S4 Cd4 2.5978(16) 18_545
Cl1 Cd4 2.7202(18) 2_655
Cl2 Cd2 2.6086(8) 3_665
Cl2 Cd2 2.6088(8) 2_655
O1 C1 1.320(8) .
O1 O9 1.623(7) .
O2 C7 1.309(8) .
O2 O11 1.375(7) .
O3 C13 1.314(8) .
O3 Cd4 2.343(5) 18_545
O4 C19 1.309(8) .
O4 Cd4 2.294(4) 18_545
O5 O9 1.657(7) .
O5 Cd2 2.169(4) 3_665
O6 O10 1.290(7) .
O6 Cd3 2.206(4) 17
O7 Cd3 2.346(5) 3_665
O8 Cd2 2.281(4) 17
O8 Cd1 2.285(4) 17
O9 Cd2 2.516(6) 3_665
O10 Cd3 2.553(6) 17
O12 C41 1.208(12) .
C1 C6 1.409(10) .
C1 C2 1.412(9) .
C2 C3 1.403(10) .
C3 C4 1.386(10) .
C3 H3A 0.9500 .
C4 C5 1.394(10) .
C4 C25 1.541(10) .
C5 C6 1.377(9) .
C5 H5A 0.9500 .
C7 C12 1.420(10) .
C7 C8 1.427(9) .
C8 C9 1.383(10) .
C9 C10 1.386(11) .
C9 H9A 0.9500 .
C10 C11 1.391(11) .
C10 C26 1.548(10) .
C11 C12 1.396(10) .
C11 H11A 0.9500 .
C13 C14 1.422(10) .
C13 C18 1.422(10) .
C14 C15 1.395(10) .
C15 C16 1.394(11) .
C15 H15A 0.9500 .
C16 C17 1.382(11) .
C16 C27 1.557(11) .
C17 C18 1.379(10) .
C17 H17A 0.9500 .
C19 C24 1.411(10) .
C19 C20 1.423(10) .
C20 C21 1.393(9) .
C21 C22 1.388(11) .
C21 H21A 0.9500 .
C22 C23 1.405(11) .
C22 C28 1.550(10) .
C23 C24 1.391(10) .
C23 H23A 0.9500 .
C25 C29 1.523(14) .
C25 C31 1.531(14) .
C25 C30 1.535(12) .
C26 C32 1.53(2) .
C26 C32' 1.53(4) .
C26 C33 1.54(2) .
C26 C34 1.54(2) .
C26 C34' 1.57(4) .
C26 C33' 1.58(4) .
C27 C36 1.493(13) .
C27 C37 1.496(14) .
C27 C35 1.568(15) .
C28 C39 1.498(14) .
C28 C40 1.505(14) .
C28 C38 1.538(14) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C32' H32D 0.9800 .
C32' H32E 0.9800 .
C32' H32F 0.9800 .
C33' H33D 0.9800 .
C33' H33E 0.9800 .
C33' H33F 0.9800 .
C34' H34D 0.9800 .
C34' H34E 0.9800 .
C34' H34F 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
N1 C41 1.333(13) .
N1 C42 1.452(18) .
N1 C43 1.495(18) .
N1 C43' 1.75(3) .
C41 H41A 0.9500 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C43' H43D 0.9800 .
C43' H43E 0.9800 .
C43' H43F 0.9800 .
O13 C46 1.543(19) .
N2 C46 1.40(2) .
N2 C45 1.46(2) .
N2 C44 1.47(2) .
O14 C49 1.51(4) .
N3 C47 1.36(5) .
N3 C48 1.49(5) .
N3 C49 1.60(5) .
