#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/69/4506921.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_4506921
loop_
_publ_author_name
'Blake, Karyn M.'
'Gandolfo, Chaun M.'
'Uebler, Jacob W.'
'LaDuca, Robert L.'
_publ_section_title
;
 Diverse Topologies in Chiral Divalent Metal Camphorate Coordination
 Polymers Containing 4,4′-Dipyridylamine
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5125
_journal_paper_doi               10.1021/cg301091f
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C180 H253 Cd6 N18 O57.5'
_chemical_formula_weight         4263.44
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-07-27 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.103(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.2428(8)
_cell_length_b                   67.775(5)
_cell_length_c                   12.2969(8)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.25
_cell_volume                     9752.2(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_sigmaI/netI    0.1379
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       81
_diffrn_reflns_limit_k_min       -80
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            80542
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.9222
_exptl_absorpt_correction_T_min  0.8035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4378
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2188
_refine_ls_number_reflns         35532
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0673P)²+0.2118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                24790
_reflns_number_total             35532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301091f_si_003.cif
_cod_data_source_block           1
_cod_original_cell_volume        9752.2(11)
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C180 H253 Cd6 N18 O57.50'
_cod_database_code               4506921
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.43467(6) 0.541151(10) 0.03517(6) 0.02134(17) Uani 1 1 d .
Cd2 Cd 0.76323(6) 0.475954(10) 0.54175(6) 0.02320(18) Uani 1 1 d .
Cd3 Cd 0.41752(6) 0.705819(11) -0.37407(6) 0.02176(17) Uani 1 1 d .
Cd4 Cd 0.30702(6) 0.374532(10) 0.28799(6) 0.02377(18) Uani 1 1 d .
Cd5 Cd 0.89218(6) 0.640975(10) 0.26556(6) 0.02180(18) Uani 1 1 d .
Cd6 Cd 1.15297(6) 0.808632(10) 0.16258(6) 0.02337(18) Uani 1 1 d .
O1 O 0.1726(6) 0.37688(12) 0.3881(6) 0.0320(18) Uani 1 1 d .
O1W O 0.6656(7) 0.73268(12) -0.1457(7) 0.044(2) Uani 1 1 d .
O2 O 0.3428(6) 0.38594(10) 0.4898(6) 0.0290(17) Uani 1 1 d .
O2W O 0.1925(6) 0.56060(12) -0.2291(6) 0.042(2) Uani 1 1 d .
O3 O 0.5751(6) 0.53532(11) -0.0636(6) 0.0294(18) Uani 1 1 d .
O3W O -0.0010(7) 0.45368(13) -0.2003(6) 0.045(2) Uani 1 1 d .
O4 O 1.0159(6) 0.81135(11) 0.2673(6) 0.0307(18) Uani 1 1 d .
O4W O -0.0600(18) 0.3805(4) 0.9122(17) 0.086(7) Uani 0.50 1 d P
O5 O 1.1793(7) 0.79753(11) 0.3553(6) 0.0344(19) Uani 1 1 d .
O6 O 0.4123(6) 0.37198(12) 0.1511(6) 0.0317(18) Uani 1 1 d .
O7 O 0.4998(6) 0.38533(10) 0.3138(6) 0.0285(17) Uani 1 1 d .
O8 O 0.2407(6) 0.55359(10) 0.0027(6) 0.0275(17) Uani 1 1 d .
O9 O 1.2555(6) 0.80628(12) 0.0287(6) 0.0292(18) Uani 1 1 d .
O10 O 1.3534(6) 0.79672(11) 0.2009(7) 0.0369(19) Uani 1 1 d .
O11 O 0.2745(7) 0.70947(12) -0.2726(7) 0.040(2) Uani 1 1 d .
O12 O 0.4487(6) 0.71921(11) -0.1824(6) 0.0330(18) Uani 1 1 d .
O13 O 0.3462(6) 0.54803(11) 0.1770(6) 0.0304(18) Uani 1 1 d .
O14 O 0.4014(6) 0.54262(11) -0.1688(6) 0.0292(17) Uani 1 1 d .
O15 O 0.5866(7) 0.53307(12) 0.1867(6) 0.042(2) Uani 1 1 d .
O16 O 1.0155(6) 0.82528(10) 0.0190(6) 0.0290(17) Uani 1 1 d .
O17 O 0.8619(6) 0.47107(10) 0.4001(6) 0.0291(18) Uani 1 1 d .
O18 O 0.6154(6) 0.48075(11) 0.6404(6) 0.0323(19) Uani 1 1 d .
O19 O 0.6116(6) 0.48534(12) 0.3896(6) 0.038(2) Uani 1 1 d .
O20 O 0.7867(6) 0.47158(11) 0.7417(6) 0.0319(18) Uani 1 1 d .
O21 O 0.9583(6) 0.46353(12) 0.5775(7) 0.038(2) Uani 1 1 d .
O22 O 0.6135(6) 0.71358(10) -0.3539(6) 0.0245(16) Uani 1 1 d .
O23 O 0.5180(6) 0.70386(10) -0.5235(6) 0.0261(16) Uani 1 1 d .
O24 O 0.2683(6) 0.69280(11) -0.5142(6) 0.0331(18) Uani 1 1 d .
O25 O 0.1625(6) 0.35822(11) 0.1518(6) 0.0332(18) Uani 1 1 d .
O26 O 0.7912(6) 0.64924(10) 0.4072(6) 0.0294(18) Uani 1 1 d .
O27 O 1.0488(6) 0.65276(11) 0.4160(6) 0.0365(19) Uani 1 1 d .
O28 O 1.0135(6) 0.63206(10) 0.1520(6) 0.0268(17) Uani 1 1 d .
O29 O 0.7018(6) 0.63482(11) 0.2455(6) 0.0312(18) Uani 1 1 d .
O30 O 0.8315(6) 0.63143(11) 0.0597(6) 0.0294(17) Uani 1 1 d .
O31 O -0.2161(6) 0.54729(12) 0.0202(7) 0.042(2) Uani 1 1 d D
H31A H -0.2850 0.5435 -0.0067 0.051 Uiso 1 1 d RD
O32 O -0.1873(7) 0.53016(17) 0.1784(7) 0.070(3) Uani 1 1 d .
O33 O 0.1638(8) 0.36782(15) 0.9273(7) 0.062(3) Uani 1 1 d .
O34 O 0.3198(9) 0.38468(19) 0.9457(8) 0.080(4) Uani 1 1 d D
H34A H 0.346(13) 0.379(2) 1.008(7) 0.096 Uiso 1 1 d D
O35 O 1.4007(7) 0.47273(15) 0.5666(7) 0.059(3) Uani 1 1 d D
H35A H 1.4712 0.4756 0.5913 0.070 Uiso 1 1 d RD
O36 O 1.3917(7) 0.48254(14) 0.3948(7) 0.054(3) Uani 1 1 d .
O37 O 0.7505(9) 0.45906(14) 1.2003(7) 0.058(3) Uani 1 1 d D
H37A H 0.775(11) 0.461(2) 1.273(3) 0.070 Uiso 1 1 d D
O38 O 0.6420(10) 0.48530(19) 1.1824(8) 0.093(4) Uani 1 1 d .
O39 O 1.0758(8) 0.7212(2) -0.3844(10) 0.090(3) Uani 1 1 d D
H39A H 1.142(6) 0.718(2) -0.390(14) 0.108 Uiso 1 1 d D
O40 O 1.0487(8) 0.69905(19) -0.5135(9) 0.090(3) Uani 1 1 d .
O41 O 0.2307(7) 0.62611(12) 0.2472(7) 0.040(2) Uani 1 1 d D
H41A H 0.185(8) 0.6319(16) 0.191(7) 0.048 Uiso 1 1 d D
O42 O 0.2328(8) 0.65702(16) 0.3082(11) 0.090(4) Uani 1 1 d .
O43 O 0.8605(8) 0.63736(13) -0.3825(7) 0.047(2) Uani 1 1 d D
H43A H 0.852(11) 0.6479(11) -0.423(9) 0.056 Uiso 1 1 d D
O44 O 1.0393(7) 0.64478(17) -0.3627(7) 0.062(3) Uani 1 1 d .
O45 O 0.2624(6) 0.70448(13) 0.2612(6) 0.043(2) Uani 1 1 d .
O46 O 0.4398(7) 0.71100(15) 0.2607(7) 0.062(3) Uani 1 1 d D
H46D H 0.4660 0.7092 0.3322 0.074 Uiso 1 1 d RD
O47 O 0.5669(9) 0.53716(18) -0.6052(8) 0.092(3) Uani 1 1 d D
H47A H 0.5727 0.5359 -0.6722 0.111 Uiso 1 1 d RD
O48 O 0.4385(9) 0.56086(19) -0.6179(8) 0.092(3) Uani 1 1 d .
O49 O 0.9650(7) 0.38873(14) 0.2991(8) 0.052(2) Uani 1 1 d .
O50 O 1.0211(9) 0.81366(16) 0.7996(7) 0.073(3) Uani 1 1 d D
H50A H 1.0194 0.8172 0.8657 0.088 Uiso 1 1 d RD
O51 O 1.1684(7) 0.79428(13) 0.8217(7) 0.048(2) Uani 1 1 d .
O52 O 0.9422(7) 0.36889(15) 0.1532(9) 0.076(3) Uani 1 1 d D
H52A H 1.0092 0.3657 0.1530 0.091 Uiso 1 1 d RD
O53 O 1.7926(7) 0.81646(15) 0.0238(8) 0.059(3) Uani 1 1 d D
H53A H 1.8600 0.8192 0.0228 0.071 Uiso 1 1 d RD
O54 O 1.8123(8) 0.79938(16) 0.1842(9) 0.072(3) Uani 1 1 d .
N1 N 1.0065(7) 0.56058(11) 0.5688(7) 0.027(2) Uani 1 1 d .
H1N H 1.0656 0.5623 0.6294 0.033 Uiso 1 1 calc R
N2 N 0.9343(7) 0.60987(12) 0.3546(7) 0.025(2) Uani 1 1 d .
N3 N 0.8440(7) 0.50654(11) 0.5580(7) 0.0210(19) Uani 1 1 d .
N4 N 1.2284(7) 0.83899(13) 0.2317(8) 0.035(2) Uani 1 1 d .
N5 N 0.2504(8) 0.40605(12) 0.2023(7) 0.028(2) Uani 1 1 d .
N6 N 0.1731(7) 0.45740(12) 0.0054(8) 0.031(2) Uani 1 1 d .
H6N H 0.1091 0.4565 -0.0506 0.037 Uiso 1 1 calc R
N7 N 0.3450(7) 0.51110(11) 0.0233(7) 0.0231(19) Uani 1 1 d .
N8 N 0.5955(7) 0.62909(12) -0.0560(8) 0.030(2) Uani 1 1 d .
H8N H 0.6678 0.6310 -0.0184 0.035 Uiso 1 1 calc R
N9 N 0.4737(7) 0.67685(11) -0.2752(7) 0.023(2) Uani 1 1 d .
N10 N 0.4840(7) 0.57431(12) 0.0275(7) 0.0266(14) Uani 1 1 d .
N11 N 0.8675(7) 0.72696(11) 0.0288(7) 0.0266(14) Uani 1 1 d .
H11N H 0.8084 0.7285 -0.0319 0.032 Uiso 1 1 calc R
N12 N 1.0704(7) 0.77751(13) 0.1042(7) 0.028(2) Uani 1 1 d .
N13 N 0.8837(7) 0.67214(13) 0.1900(7) 0.029(2) Uani 1 1 d .
N14 N 0.3917(8) 0.73862(12) -0.4327(8) 0.030(2) Uani 1 1 d .
N15 N 0.4555(9) 0.79482(13) -0.5448(8) 0.041(3) Uani 1 1 d .
H15N H 0.4297 0.7966 -0.6188 0.049 Uiso 1 1 calc R
N16 N 0.6217(10) 0.84379(14) -0.3635(9) 0.0546(13) Uani 1 1 d .
N17 N 1.4086(10) 0.88817(14) 0.3977(9) 0.0546(13) Uani 1 1 d .
H17N H 1.4830 0.8863 0.4213 0.066 Uiso 1 1 calc R
N18 N 1.2940(7) 0.94344(12) 0.4687(7) 0.026(2) Uani 1 1 d .
C1 C 0.9797(9) 0.57600(16) 0.4939(9) 0.0285(14) Uani 1 1 d .
C2 C 0.9505(9) 0.54258(16) 0.5597(9) 0.0285(14) Uani 1 1 d .
C3 C 0.8716(9) 0.58026(15) 0.4251(9) 0.0285(14) Uani 1 1 d .
H3 H 0.8099 0.5716 0.4229 0.034 Uiso 1 1 calc R
C4 C 1.0679(9) 0.58905(14) 0.4900(8) 0.024(2) Uani 1 1 d .
H4 H 1.1446 0.5863 0.5331 0.029 Uiso 1 1 calc R
C5 C 0.8771(8) 0.53504(13) 0.4608(9) 0.021(2) Uani 1 1 d .
H5 H 0.8616 0.5422 0.3916 0.025 Uiso 1 1 calc R
C6 C 0.9699(8) 0.53110(13) 0.6618(9) 0.022(2) Uani 1 1 d .
H6A H 1.0188 0.5357 0.7324 0.026 Uiso 1 1 calc R
C7 C 1.0420(9) 0.60618(14) 0.4216(9) 0.025(2) Uani 1 1 d .
H7 H 1.1012 0.6153 0.4226 0.030 Uiso 1 1 calc R
C8 C 0.8525(8) 0.59742(13) 0.3582(8) 0.022(2) Uani 1 1 d .
H8 H 0.7767 0.6002 0.3130 0.026 Uiso 1 1 calc R
C9 C 0.9150(9) 0.51334(14) 0.6530(9) 0.027(3) Uani 1 1 d .
H9 H 0.9289 0.5054 0.7194 0.033 Uiso 1 1 calc R
C10 C 0.8272(9) 0.51719(14) 0.4635(9) 0.025(2) Uani 1 1 d .
H10 H 0.7779 0.5121 0.3946 0.029 Uiso 1 1 calc R
C11 C 0.2025(9) 0.44087(13) 0.0766(9) 0.024(2) Uani 1 1 d .
C12 C 0.3074(10) 0.43796(15) 0.1539(9) 0.034(3) Uani 1 1 d .
H12 H 0.3650 0.4478 0.1656 0.041 Uiso 1 1 calc R
C13 C 0.1251(9) 0.42564(16) 0.0655(9) 0.030(3) Uani 1 1 d .
H13 H 0.0513 0.4270 0.0126 0.036 Uiso 1 1 calc R
C14 C 0.1494(9) 0.40923(15) 0.1252(10) 0.029(3) Uani 1 1 d .
H14 H 0.0926 0.3992 0.1130 0.035 Uiso 1 1 calc R
C15 C 0.3285(9) 0.42053(14) 0.2147(9) 0.029(3) Uani 1 1 d .
H15 H 0.4017 0.4187 0.2680 0.034 Uiso 1 1 calc R
C16 C 0.2327(10) 0.47475(17) 0.0130(8) 0.031(3) Uani 1 1 d .
C17 C 0.2195(9) 0.48652(15) -0.0852(9) 0.028(3) Uani 1 1 d .
H17 H 0.1701 0.4822 -0.1562 0.033 Uiso 1 1 calc R
C18 C 0.2983(9) 0.48300(14) 0.1157(9) 0.026(2) Uani 1 1 d .
H18 H 0.3054 0.4764 0.1856 0.031 Uiso 1 1 calc R
C19 C 0.3521(9) 0.50059(14) 0.1144(9) 0.027(2) Uani 1 1 d .
H19 H 0.3983 0.5056 0.1852 0.032 Uiso 1 1 calc R
C20 C 0.2764(9) 0.50394(17) -0.0798(10) 0.035(3) Uani 1 1 d .
H20 H 0.2690 0.5113 -0.1475 0.042 Uiso 1 1 calc R
C21 C 0.6249(8) 0.65973(15) -0.1382(9) 0.027(2) Uani 1 1 d .
H21 H 0.7035 0.6594 -0.0958 0.033 Uiso 1 1 calc R
C22 C 0.5499(9) 0.64396(16) -0.1258(9) 0.031(3) Uani 1 1 d .
C23 C 0.5837(9) 0.67501(15) -0.2102(9) 0.033(3) Uani 1 1 d .
H23 H 0.6357 0.6851 -0.2152 0.040 Uiso 1 1 calc R
C24 C 0.4365(9) 0.64587(16) -0.1965(10) 0.039(3) Uani 1 1 d .
H24 H 0.3829 0.6357 -0.1975 0.047 Uiso 1 1 calc R
C25 C 0.4021(9) 0.66234(18) -0.2645(11) 0.044(3) Uani 1 1 d .
H25 H 0.3236 0.6635 -0.3061 0.053 Uiso 1 1 calc R
C26 C 0.5535(9) 0.61138(16) -0.0303(9) 0.029(3) Uani 1 1 d .
C27 C 0.4401(9) 0.60547(17) -0.0642(11) 0.043(3) Uani 1 1 d .
H27 H 0.3823 0.6142 -0.1067 0.051 Uiso 1 1 calc R
C28 C 0.6295(9) 0.59811(15) 0.0367(9) 0.031(3) Uani 1 1 d .
H28 H 0.7083 0.6014 0.0647 0.038 Uiso 1 1 calc R
C29 C 0.5921(8) 0.58029(15) 0.0629(8) 0.025(2) Uani 1 1 d .
H29 H 0.6469 0.5716 0.1095 0.030 Uiso 1 1 calc R
C30 C 0.4118(10) 0.58699(17) -0.0361(12) 0.050(4) Uani 1 1 d .
H30 H 0.3341 0.5831 -0.0647 0.060 Uiso 1 1 calc R
C32 C 0.8750(8) 0.70900(14) 0.0829(8) 0.023(2) Uani 1 1 d .
C33 C 0.9407(9) 0.74275(15) 0.0578(8) 0.024(2) Uani 1 1 d .
C34 C 0.9272(9) 0.75824(15) -0.0223(9) 0.029(2) Uani 1 1 d .
H34 H 0.8719 0.7572 -0.0947 0.034 Uiso 1 1 calc R
C35 C 1.0219(9) 0.74529(15) 0.1605(10) 0.032(3) Uani 1 1 d .
H35 H 1.0356 0.7353 0.2171 0.039 Uiso 1 1 calc R
C36 C 1.0842(10) 0.76279(15) 0.1807(10) 0.037(3) Uani 1 1 d .
H36 H 1.1397 0.7645 0.2526 0.045 Uiso 1 1 calc R
C37 C 0.9952(9) 0.77484(15) 0.0057(8) 0.027(3) Uani 1 1 d .
H37 H 0.9866 0.7849 -0.0502 0.033 Uiso 1 1 calc R
C38 C 0.9805(9) 0.70051(14) 0.1447(8) 0.027(3) Uani 1 1 d .
H38 H 1.0507 0.7072 0.1532 0.033 Uiso 1 1 calc R
C39 C 0.7759(9) 0.69827(15) 0.0753(9) 0.030(3) Uani 1 1 d .
H39 H 0.7031 0.7032 0.0330 0.036 Uiso 1 1 calc R
C40 C 0.7863(9) 0.68032(14) 0.1312(9) 0.031(3) Uani 1 1 d .
H40 H 0.7180 0.6733 0.1268 0.038 Uiso 1 1 calc R
C41 C 0.9779(9) 0.68175(15) 0.1932(9) 0.032(3) Uani 1 1 d .
H41 H 1.0488 0.6756 0.2307 0.038 Uiso 1 1 calc R
C42 C 0.0385(9) 0.5441(2) 0.2711(9) 0.041(3) Uani 1 1 d .
H42A H 0.0286 0.5521 0.3348 0.049 Uiso 1 1 calc R
H42B H 0.0196 0.5302 0.2826 0.049 Uiso 1 1 calc R
C43 C -0.0395(9) 0.55189(17) 0.1563(10) 0.033(3) Uani 1 1 d .
H43 H -0.0537 0.5662 0.1665 0.039 Uiso 1 1 calc R
C44 C 0.1600(9) 0.54566(17) 0.2655(10) 0.035(3) Uani 1 1 d .
H44A H 0.1931 0.5324 0.2638 0.042 Uiso 1 1 calc R
H44B H 0.2082 0.5529 0.3325 0.042 Uiso 1 1 calc R
C45 C 0.0334(9) 0.55045(15) 0.0748(9) 0.024(2) Uani 1 1 d .
C46 C 0.0392(10) 0.52844(17) 0.0360(10) 0.038(3) Uani 1 1 d .
H46A H 0.0659 0.5200 0.1032 0.057 Uiso 1 1 calc R
H46B H 0.0923 0.5275 -0.0098 0.057 Uiso 1 1 calc R
H46C H -0.0370 0.5242 -0.0095 0.057 Uiso 1 1 calc R
C47 C 0.3779(8) 0.76250(13) -0.5840(8) 0.020(2) Uani 1 1 d .
H47 H 0.3538 0.7653 -0.6632 0.024 Uiso 1 1 calc R
C48 C 0.3578(8) 0.74418(14) -0.5427(9) 0.026(2) Uani 1 1 d .
H48 H 0.3167 0.7348 -0.5966 0.031 Uiso 1 1 calc R
C49 C 0.4356(9) 0.77678(15) -0.5039(9) 0.028(2) Uani 1 1 d .
C50 C 0.5143(12) 0.81095(18) -0.4780(12) 0.0546(13) Uani 1 1 d .
C51 C 0.4682(10) 0.77143(15) -0.3884(9) 0.034(3) Uani 1 1 d .
H51 H 0.5068 0.7806 -0.3318 0.040 Uiso 1 1 calc R
C52 C 0.4444(10) 0.75314(16) -0.3585(10) 0.039(3) Uani 1 1 d .
H52 H 0.4660 0.7501 -0.2796 0.046 Uiso 1 1 calc R
C53 C 0.2414(10) 0.38354(16) 0.4824(10) 0.0314(19) Uani 1 1 d .
C54 C 0.1910(10) 0.38894(16) 0.5755(9) 0.0314(19) Uani 1 1 d .
H54 H 0.1735 0.4034 0.5670 0.038 Uiso 1 1 calc R
C55 C 0.2670(11) 0.38582(16) 0.7003(10) 0.038(3) Uani 1 1 d .
C56 C 1.0786(9) 0.80187(14) 0.3508(9) 0.024(2) Uani 1 1 d .
C57 C 0.4958(9) 0.38152(16) 0.2123(10) 0.031(3) Uani 1 1 d .
C58 C 1.3462(10) 0.79979(16) 0.0979(10) 0.030(3) Uani 1 1 d .
C59 C 0.3473(9) 0.71747(14) -0.1873(9) 0.024(2) Uani 1 1 d .
C60 C 0.2508(8) 0.55236(14) 0.1065(9) 0.020(2) Uani 1 1 d .
C61 C 0.5060(10) 0.54175(16) -0.1561(9) 0.026(2) Uani 1 1 d .
C62 C 1.1888(13) 0.84977(19) 0.2980(14) 0.072(2) Uani 1 1 d .
H62 H 1.1173 0.8464 0.3089 0.086 Uiso 1 1 calc R
C63 C 1.2488(13) 0.86645(19) 0.3550(15) 0.072(2) Uani 1 1 d .
H63 H 1.2189 0.8733 0.4074 0.086 Uiso 1 1 calc R
C64 C 1.3414(13) 0.8727(2) 0.3392(15) 0.072(2) Uani 1 1 d .
C65 C 1.3188(13) 0.84685(19) 0.1982(15) 0.072(2) Uani 1 1 d .
H65 H 1.3399 0.8409 0.1375 0.086 Uiso 1 1 calc R
C66 C 1.3676(9) 0.90629(15) 0.4219(10) 0.033(3) Uani 1 1 d .
C67 C 1.4427(9) 0.92009(14) 0.4879(8) 0.023(2) Uani 1 1 d .
H67 H 1.5215 0.9171 0.5188 0.028 Uiso 1 1 calc R
C68 C 1.4026(10) 0.93760(16) 0.5072(9) 0.030(3) Uani 1 1 d .
H68 H 1.4560 0.9467 0.5522 0.036 Uiso 1 1 calc R
C69 C 1.2202(10) 0.92981(16) 0.4100(11) 0.042(3) Uani 1 1 d .
H69 H 1.1411 0.9330 0.3875 0.050 Uiso 1 1 calc R
C70 C 1.5963(11) 0.78199(19) 0.2166(13) 0.062(4) Uani 1 1 d .
H70A H 1.6739 0.7843 0.2662 0.092 Uiso 1 1 calc R
H70B H 1.5929 0.7691 0.1798 0.092 Uiso 1 1 calc R
H70C H 1.5426 0.7822 0.2621 0.092 Uiso 1 1 calc R
C71 C 1.5653(9) 0.79750(16) 0.1293(10) 0.031(3) Uani 1 1 d .
C72 C 1.4453(9) 0.79444(17) 0.0510(10) 0.031(3) Uani 1 1 d .
H72 H 1.4378 0.7800 0.0331 0.037 Uiso 1 1 calc R
C73 C 1.5792(9) 0.81866(15) 0.1825(10) 0.035(3) Uani 1 1 d .
H73A H 1.5583 0.8285 0.1216 0.052 Uiso 1 1 calc R
H73B H 1.6588 0.8207 0.2280 0.052 Uiso 1 1 calc R
H73C H 1.5291 0.8200 0.2314 0.052 Uiso 1 1 calc R
C74 C 1.6330(9) 0.79717(19) 0.0393(10) 0.039(3) Uani 1 1 d .
C77 C 1.5614(10) 0.8095(3) -0.0618(11) 0.082(6) Uani 1 1 d .
H77A H 1.5794 0.8237 -0.0497 0.098 Uiso 1 1 calc R
H77B H 1.5752 0.8053 -0.1338 0.098 Uiso 1 1 calc R
C79 C 0.7026(9) 0.64105(18) 0.3420(9) 0.030(3) Uani 1 1 d .
C80 C 0.1537(8) 0.55702(14) 0.1550(8) 0.020(2) Uani 1 1 d .
C81 C 0.6061(8) 0.71128(14) -0.4551(8) 0.019(2) Uani 1 1 d .
C82 C 0.6997(9) 0.71908(16) -0.5066(10) 0.031(3) Uani 1 1 d .
C83 C 0.8237(9) 0.71564(16) -0.4246(10) 0.031(3) Uani 1 1 d .
C84 C 0.8598(11) 0.7283(3) -0.3169(13) 0.080(6) Uani 1 1 d .
H84A H 0.8516 0.7423 -0.3380 0.120 Uiso 1 1 calc R
H84B H 0.9398 0.7256 -0.2753 0.120 Uiso 1 1 calc R
H84C H 0.8113 0.7253 -0.2684 0.120 Uiso 1 1 calc R
C85 C 1.7575(11) 0.8053(2) 0.0833(13) 0.049(3) Uani 1 1 d .
C88 C 0.3193(11) 0.36542(18) 0.7117(11) 0.049(3) Uani 1 1 d .
H88A H 0.3750 0.3648 0.6686 0.073 Uiso 1 1 calc R
H88B H 0.2591 0.3556 0.6817 0.073 Uiso 1 1 calc R
H88C H 0.3577 0.3626 0.7921 0.073 Uiso 1 1 calc R
C89 C 0.1791(11) 0.38739(18) 0.7691(9) 0.036(3) Uani 1 1 d .
C90 C 0.2185(11) 0.3787(2) 0.8865(11) 0.046(3) Uani 1 1 d .
C91 C -0.0124(9) 0.56305(17) -0.0316(10) 0.039(3) Uani 1 1 d .
H91A H 0.0363 0.5613 -0.0815 0.059 Uiso 1 1 calc R
H91B H -0.0124 0.5770 -0.0097 0.059 Uiso 1 1 calc R
H91C H -0.0906 0.5589 -0.0719 0.059 Uiso 1 1 calc R
C92 C -0.1552(10) 0.54158(19) 0.1201(11) 0.039(3) Uani 1 1 d .
C93 C 0.5872(12) 0.3879(2) 0.1620(11) 0.048(2) Uani 1 1 d .
C94 C 0.8372(10) 0.69394(18) -0.3881(11) 0.046(3) Uani 1 1 d .
H94A H 0.8134 0.6855 -0.4556 0.070 Uiso 1 1 calc R
H94B H 0.7894 0.6912 -0.3384 0.070 Uiso 1 1 calc R
H94C H 0.9174 0.6913 -0.3469 0.070 Uiso 1 1 calc R
C95 C 1.0281(10) 0.79429(16) 0.4412(9) 0.035(3) Uani 1 1 d .
H95 H 0.9428 0.7941 0.4106 0.042 Uiso 1 1 calc R
C96 C 0.6004(9) 0.63754(16) 0.3881(9) 0.028(3) Uani 1 1 d .
H96 H 0.6199 0.6256 0.4377 0.034 Uiso 1 1 calc R
C97 C 0.4834(8) 0.63318(13) 0.3004(8) 0.018(2) Uani 1 1 d .
C98 C 0.4021(9) 0.63765(17) 0.3780(10) 0.034(3) Uani 1 1 d .
C99 C 0.0789(13) 0.3754(3) 0.6957(11) 0.080(6) Uani 1 1 d .
H99A H 0.0064 0.3799 0.7073 0.096 Uiso 1 1 calc R
H99B H 0.0892 0.3612 0.7165 0.096 Uiso 1 1 calc R
C100 C 0.6825(9) 0.47386(15) 0.7327(9) 0.024(2) Uani 1 1 d .
C101 C 0.6308(10) 0.46672(16) 0.8218(9) 0.034(3) Uani 1 1 d .
C102 C 0.5300(11) 0.4791(2) 0.8331(10) 0.058(4) Uani 1 1 d .
H102 H 0.5411 0.4931 0.8159 0.069 Uiso 1 1 calc R
H103 H 0.4581 0.4744 0.7785 0.069 Uiso 1 1 calc R
C103 C 0.7148(11) 0.46814(18) 0.9498(10) 0.040(3) Uani 1 1 d .
C104 C 0.8030(12) 0.4508(2) 0.9780(12) 0.067(5) Uani 1 1 d .
H104 H 0.7623 0.4382 0.9616 0.100 Uiso 1 1 calc R
H106 H 0.8467 0.4514 1.0587 0.100 Uiso 1 1 calc R
H105 H 0.8552 0.4521 0.9313 0.100 Uiso 1 1 calc R
C105 C 0.6296(11) 0.4650(2) 1.0199(10) 0.048(4) Uani 1 1 d .
H107 H 0.6076 0.4507 1.0151 0.057 Uiso 1 1 calc R
C106 C 0.7729(13) 0.4885(2) 0.9718(11) 0.059(4) Uani 1 1 d .
C107 C 0.6721(10) 0.4707(2) 1.1436(10) 0.050(4) Uani 1 1 d .
C108 C 0.0761(11) 0.3783(3) 0.5686(10) 0.072(5) Uani 1 1 d .
H108 H 0.0712 0.3655 0.5291 0.086 Uiso 1 1 calc R
H109 H 0.0101 0.3866 0.5276 0.086 Uiso 1 1 calc R
C109 C 0.3598(13) 0.40169(19) 0.7318(11) 0.058(4) Uani 1 1 d .
H10D H 0.4127 0.3999 0.6863 0.088 Uiso 1 1 calc R
H10E H 0.4018 0.4006 0.8128 0.088 Uiso 1 1 calc R
H10F H 0.3243 0.4148 0.7164 0.088 Uiso 1 1 calc R
C110 C 0.5839(10) 0.6541(2) 0.4642(13) 0.059(4) Uani 1 1 d .
H11A H 0.6231 0.6510 0.5450 0.071 Uiso 1 1 calc R
H11B H 0.6158 0.6666 0.4445 0.071 Uiso 1 1 calc R
C111 C 1.4389(11) 0.8053(3) -0.0637(11) 0.095(7) Uani 1 1 d .
H11C H 1.4006 0.7969 -0.1295 0.114 Uiso 1 1 calc R
H11D H 1.3954 0.8178 -0.0696 0.114 Uiso 1 1 calc R
C112 C 0.9509(13) 0.46435(18) 0.4721(13) 0.0546(13) Uani 1 1 d .
C113 C 1.0505(10) 0.45721(17) 0.4339(10) 0.036(3) Uani 1 1 d .
C114 C 1.1397(11) 0.47404(19) 0.4275(12) 0.050(3) Uani 1 1 d .
C115 C 1.2426(8) 0.46161(17) 0.4207(9) 0.029(3) Uani 1 1 d .
H115 H 1.2296 0.4578 0.3392 0.035 Uiso 1 1 calc R
C116 C 1.3528(9) 0.47342(18) 0.4581(10) 0.032(3) Uani 1 1 d .
C117 C 0.7001(9) 0.7090(2) -0.6148(9) 0.051(4) Uani 1 1 d .
H11E H 0.6445 0.7152 -0.6810 0.062 Uiso 1 1 calc R
H11F H 0.6806 0.6949 -0.6127 0.062 Uiso 1 1 calc R
C118 C 0.8929(8) 0.71949(18) -0.5088(9) 0.032(3) Uani 1 1 d .
H118 H 0.8954 0.7341 -0.5178 0.039 Uiso 1 1 calc R
C119 C 1.0141(10) 0.71264(19) -0.4702(10) 0.038(3) Uani 1 1 d .
C120 C 0.5602(9) 0.54852(18) -0.2473(9) 0.033(3) Uani 1 1 d .
H120 H 0.5900 0.5621 -0.2230 0.040 Uiso 1 1 calc R
C121 C 0.4789(8) 0.55127(17) -0.3709(8) 0.026(2) Uani 1 1 d .
C122 C 0.5727(11) 0.5548(2) -0.4344(10) 0.049(4) Uani 1 1 d .
C123 C 0.2812(9) 0.64117(17) 0.3071(10) 0.032(3) Uani 1 1 d .
C124 C 0.3970(10) 0.6211(2) 0.4613(10) 0.050(4) Uani 1 1 d .
H12A H 0.4744 0.6181 0.5095 0.075 Uiso 1 1 calc R
H12B H 0.3635 0.6093 0.4185 0.075 Uiso 1 1 calc R
H12C H 0.3498 0.6253 0.5091 0.075 Uiso 1 1 calc R
C125 C 0.4769(9) 0.61238(17) 0.2537(10) 0.039(3) Uani 1 1 d .
H12D H 0.4023 0.6103 0.1973 0.058 Uiso 1 1 calc R
H12E H 0.4866 0.6029 0.3159 0.058 Uiso 1 1 calc R
H12F H 0.5375 0.6105 0.2175 0.058 Uiso 1 1 calc R
C126 C 0.4588(9) 0.64835(17) 0.2013(10) 0.040(3) Uani 1 1 d .
H12G H 0.3841 0.6456 0.1470 0.060 Uiso 1 1 calc R
H12H H 0.5182 0.6474 0.1627 0.060 Uiso 1 1 calc R
H12I H 0.4587 0.6617 0.2318 0.060 Uiso 1 1 calc R
C127 C 0.9333(10) 0.62884(14) 0.0623(8) 0.025(2) Uani 1 1 d .
C128 C 0.9615(9) 0.62091(14) -0.0419(8) 0.024(2) Uani 1 1 d .
H128 H 1.0209 0.6104 -0.0156 0.029 Uiso 1 1 calc R
C129 C 1.0072(10) 0.63609(17) -0.1134(10) 0.037(3) Uani 1 1 d .
C130 C 0.8573(10) 0.61145(17) -0.1316(9) 0.038(3) Uani 1 1 d .
H13A H 0.8321 0.5992 -0.1028 0.045 Uiso 1 1 calc R
H13B H 0.7921 0.6207 -0.1555 0.045 Uiso 1 1 calc R
C131 C 0.9992(10) 0.62304(18) -0.2252(9) 0.037(3) Uani 1 1 d .
C132 C 1.1320(10) 0.64240(19) -0.0490(9) 0.038(3) Uani 1 1 d .
C133 C 0.9091(12) 0.60734(17) -0.2277(10) 0.048(3) Uani 1 1 d .
H13C H 0.8487 0.6077 -0.3018 0.058 Uiso 1 1 calc R
H13D H 0.9446 0.5941 -0.2181 0.058 Uiso 1 1 calc R
C134 C 0.9703(10) 0.63617(19) -0.3297(9) 0.037(3) Uani 1 1 d .
C135 C 0.3055(11) 0.72521(18) -0.0921(10) 0.039(3) Uani 1 1 d .
C136 C 0.2952(11) 0.71018(18) -0.0028(10) 0.044(3) Uani 1 1 d .
C137 C 0.2910(9) 0.72223(17) 0.1027(9) 0.031(3) Uani 1 1 d .
H137 H 0.2090 0.7259 0.0898 0.037 Uiso 1 1 calc R
C138 C 0.3274(11) 0.71081(16) 0.2157(9) 0.034(3) Uani 1 1 d .
C139 C 0.3532(13) 0.74120(17) 0.1001(10) 0.050(4) Uani 1 1 d .
H13E H 0.4170 0.7429 0.1709 0.060 Uiso 1 1 calc R
H13F H 0.3007 0.7526 0.0916 0.060 Uiso 1 1 calc R
C140 C 0.6518(12) 0.82743(17) -0.3408(12) 0.0546(13) Uani 1 1 d .
H140 H 0.7175 0.8256 -0.2773 0.066 Uiso 1 1 calc R
C141 C 0.5996(12) 0.80976(19) -0.3993(12) 0.0546(13) Uani 1 1 d .
H141 H 0.6328 0.7972 -0.3755 0.066 Uiso 1 1 calc R
C142 C 0.4590(12) 0.82938(17) -0.5083(12) 0.0546(13) Uani 1 1 d .
H142 H 0.3874 0.8303 -0.5653 0.066 Uiso 1 1 calc R
C143 C 0.5115(12) 0.84542(17) -0.4533(11) 0.0546(13) Uani 1 1 d .
H143 H 0.4773 0.8580 -0.4725 0.066 Uiso 1 1 calc R
C144 C 1.2526(10) 0.91122(15) 0.3798(11) 0.048(4) Uani 1 1 d .
H144 H 1.1986 0.9024 0.3328 0.058 Uiso 1 1 calc R
C145 C 1.3777(13) 0.86300(19) 0.2510(14) 0.072(2) Uani 1 1 d .
H145 H 1.4417 0.8678 0.2301 0.086 Uiso 1 1 calc R
C146 C 1.6537(13) 0.7753(3) 0.001(2) 0.133(10) Uani 1 1 d .
H14A H 1.6985 0.7678 0.0672 0.199 Uiso 1 1 calc R
H14B H 1.6955 0.7759 -0.0559 0.199 Uiso 1 1 calc R
H14C H 1.5799 0.7688 -0.0322 0.199 Uiso 1 1 calc R
C147 C 1.0725(17) 0.7733(3) 0.4835(14) 0.098(4) Uani 1 1 d .
H14D H 1.1460 0.7705 0.4682 0.118 Uiso 1 1 calc R
H14E H 1.0163 0.7631 0.4460 0.118 Uiso 1 1 calc R
C148 C 1.0633(17) 0.8051(2) 0.5540(14) 0.098(4) Uani 1 1 d D
C149 C 1.0880(18) 0.7740(3) 0.6138(14) 0.098(4) Uani 1 1 d .
H14F H 1.1703 0.7742 0.6565 0.118 Uiso 1 1 calc R
H14G H 1.0528 0.7622 0.6373 0.118 Uiso 1 1 calc R
C150 C 1.1760(10) 0.81513(18) 0.5891(10) 0.041(3) Uani 1 1 d .
H15A H 1.1901 0.8214 0.5227 0.062 Uiso 1 1 calc R
H15B H 1.2360 0.8054 0.6213 0.062 Uiso 1 1 calc R
H15C H 1.1762 0.8252 0.6465 0.062 Uiso 1 1 calc R
C151 C 1.0268(10) 0.79388(19) 0.6410(10) 0.040(3) Uani 1 1 d .
C152 C 0.961(2) 0.8221(4) 0.510(3) 0.26(2) Uani 1 1 d D
H15D H 0.8861 0.8156 0.4861 0.395 Uiso 1 1 calc R
H15E H 0.9729 0.8294 0.4452 0.395 Uiso 1 1 calc R
H15F H 0.9638 0.8313 0.5719 0.395 Uiso 1 1 calc R
C153 C 1.0700(11) 0.80201(19) 0.7595(12) 0.043(3) Uani 1 1 d .
C154 C 0.4596(10) 0.65613(19) 0.4456(12) 0.052(4) Uani 1 1 d .
H15G H 0.4307 0.6683 0.4019 0.062 Uiso 1 1 calc R
H15H H 0.4426 0.6569 0.5194 0.062 Uiso 1 1 calc R
C155 C 0.4010(19) 0.7393(3) -0.0095(14) 0.107(4) Uani 1 1 d .
H15I H 0.4044 0.7523 -0.0449 0.128 Uiso 1 1 calc R
H15J H 0.4776 0.7331 0.0111 0.128 Uiso 1 1 calc R
C156 C 0.3868(18) 0.6942(3) 0.0205(14) 0.107(4) Uani 1 1 d .
H150 H 0.3845 0.6875 -0.0509 0.160 Uiso 1 1 calc R
H151 H 0.3725 0.6846 0.0741 0.160 Uiso 1 1 calc R
H152 H 0.4621 0.7002 0.0531 0.160 Uiso 1 1 calc R
C157 C 0.1744(18) 0.6989(3) -0.0546(14) 0.107(4) Uani 1 1 d .
H153 H 0.1121 0.7086 -0.0721 0.160 Uiso 1 1 calc R
H154 H 0.1633 0.6894 0.0013 0.160 Uiso 1 1 calc R
H155 H 0.1748 0.6919 -0.1243 0.160 Uiso 1 1 calc R
C158 C 0.2099(18) 0.7381(3) -0.1378(14) 0.107(4) Uani 1 1 d .
H156 H 0.2277 0.7473 -0.1917 0.160 Uiso 1 1 calc R
H157 H 0.1941 0.7455 -0.0757 0.160 Uiso 1 1 calc R
H158 H 0.1426 0.7303 -0.1770 0.160 Uiso 1 1 calc R
C159 C 0.8237(10) 0.7115(3) -0.6214(11) 0.092(7) Uani 1 1 d .
H15P H 0.8548 0.6987 -0.6367 0.111 Uiso 1 1 calc R
H15Q H 0.8252 0.7208 -0.6832 0.111 Uiso 1 1 calc R
C160 C 0.6736(11) 0.74166(19) -0.5232(15) 0.071(5) Uani 1 1 d .
H16A H 0.6762 0.7476 -0.4499 0.107 Uiso 1 1 calc R
H16B H 0.5974 0.7436 -0.5769 0.107 Uiso 1 1 calc R
H16C H 0.7309 0.7480 -0.5531 0.107 Uiso 1 1 calc R
C161 C 0.9305(10) 0.65412(16) -0.1421(10) 0.039(3) Uani 1 1 d .
H16D H 0.8530 0.6500 -0.1851 0.059 Uiso 1 1 calc R
H16E H 0.9603 0.6633 -0.1880 0.059 Uiso 1 1 calc R
H16F H 0.9285 0.6607 -0.0716 0.059 Uiso 1 1 calc R
C162 C 1.1137(11) 0.61316(19) -0.2197(10) 0.048(2) Uani 1 1 d .
H16G H 1.1712 0.6233 -0.2178 0.072 Uiso 1 1 calc R
H16H H 1.1042 0.6048 -0.2869 0.072 Uiso 1 1 calc R
H16I H 1.1389 0.6050 -0.1509 0.072 Uiso 1 1 calc R
C163 C 0.1631(10) 0.57985(17) 0.1777(12) 0.053(4) Uani 1 1 d .
H16J H 0.1022 0.5841 0.2095 0.080 Uiso 1 1 calc R
H16K H 0.1552 0.5868 0.1060 0.080 Uiso 1 1 calc R
H16L H 0.2376 0.5829 0.2317 0.080 Uiso 1 1 calc R
C164 C 0.6636(10) 0.5370(2) -0.2556(10) 0.053(4) Uani 1 1 d .
H16M H 0.6545 0.5228 -0.2425 0.064 Uiso 1 1 calc R
H16N H 0.7340 0.5418 -0.1990 0.064 Uiso 1 1 calc R
C165 C 0.5275(12) 0.5507(2) -0.5609(10) 0.059(4) Uani 1 1 d .
C166 C 0.6154(13) 0.5762(2) -0.4240(11) 0.070(5) Uani 1 1 d .
H160 H 0.6421 0.5800 -0.3436 0.106 Uiso 1 1 calc R
H161 H 0.5528 0.5850 -0.4643 0.106 Uiso 1 1 calc R
H162 H 0.6785 0.5774 -0.4576 0.106 Uiso 1 1 calc R
C167 C 0.6684(10) 0.5406(3) -0.3759(9) 0.073(6) Uani 1 1 d .
H163 H 0.6590 0.5280 -0.4183 0.087 Uiso 1 1 calc R
H164 H 0.7434 0.5464 -0.3739 0.087 Uiso 1 1 calc R
C168 C 0.3953(10) 0.5673(2) -0.3871(10) 0.048(4) Uani 1 1 d .
H16P H 0.4351 0.5798 -0.3623 0.071 Uiso 1 1 calc R
H16Q H 0.3429 0.5646 -0.3420 0.071 Uiso 1 1 calc R
H16R H 0.3518 0.5682 -0.4678 0.071 Uiso 1 1 calc R
C169 C 0.4218(11) 0.5317(2) -0.4090(11) 0.054(4) Uani 1 1 d .
H16S H 0.4801 0.5214 -0.3989 0.081 Uiso 1 1 calc R
H16T H 0.3775 0.5325 -0.4895 0.081 Uiso 1 1 calc R
H16U H 0.3706 0.5285 -0.3634 0.081 Uiso 1 1 calc R
C170 C 1.0946(14) 0.4868(3) 0.3174(18) 0.110(4) Uani 1 1 d .
H17A H 1.0290 0.4947 0.3223 0.166 Uiso 1 1 calc R
H17B H 1.0712 0.4781 0.2508 0.166 Uiso 1 1 calc R
H17C H 1.1555 0.4956 0.3100 0.166 Uiso 1 1 calc R
C171 C 1.1584(12) 0.4872(2) 0.5285(15) 0.083(6) Uani 1 1 d .
H17D H 1.0877 0.4944 0.5239 0.124 Uiso 1 1 calc R
H17E H 1.2195 0.4966 0.5299 0.124 Uiso 1 1 calc R
H17F H 1.1801 0.4792 0.5980 0.124 Uiso 1 1 calc R
C172 C 1.1295(14) 0.4431(3) 0.5212(19) 0.110(4) Uani 1 1 d .
H17G H 1.0958 0.4297 0.5159 0.133 Uiso 1 1 calc R
H17H H 1.1431 0.4481 0.5998 0.133 Uiso 1 1 calc R
C173 C 1.2424(11) 0.44281(19) 0.4874(13) 0.058(4) Uani 1 1 d .
H17I H 1.3094 0.4424 0.5561 0.069 Uiso 1 1 calc R
H17J H 1.2449 0.4311 0.4401 0.069 Uiso 1 1 calc R
C174 C 1.0056(14) 0.4467(3) 0.3225(18) 0.110(4) Uani 1 1 d .
H174 H 1.0697 0.4420 0.2971 0.166 Uiso 1 1 calc R
H175 H 0.9589 0.4558 0.2658 0.166 Uiso 1 1 calc R
H170 H 0.9587 0.4355 0.3318 0.166 Uiso 1 1 calc R
C175 C 0.5231(13) 0.4772(3) 0.9540(12) 0.094(6) Uani 1 1 d .
H171 H 0.4519 0.4703 0.9546 0.112 Uiso 1 1 calc R
H176 H 0.5243 0.4904 0.9890 0.112 Uiso 1 1 calc R
C176 C 0.5916(14) 0.4457(2) 0.7931(12) 0.073(5) Uani 1 1 d .
H172 H 0.5574 0.4407 0.8504 0.110 Uiso 1 1 calc R
H17K H 0.6572 0.4375 0.7924 0.110 Uiso 1 1 calc R
H17L H 0.5347 0.4453 0.7180 0.110 Uiso 1 1 calc R
C177 C 0.1385(16) 0.4082(2) 0.7842(14) 0.091(6) Uani 1 1 d .
H17M H 0.1081 0.4144 0.7095 0.137 Uiso 1 1 calc R
H173 H 0.2028 0.4159 0.8308 0.137 Uiso 1 1 calc R
H17O H 0.0785 0.4075 0.8221 0.137 Uiso 1 1 calc R
C179 C 0.5831(16) 0.4096(4) 0.151(2) 0.137(4) Uani 1 1 d .
H17P H 0.6434 0.4140 0.1185 0.205 Uiso 1 1 calc R
H17Q H 0.5949 0.4156 0.2257 0.205 Uiso 1 1 calc R
H17R H 0.5084 0.4135 0.1002 0.205 Uiso 1 1 calc R
C180 C 0.7056(18) 0.3812(4) 0.222(2) 0.137(4) Uani 1 1 d D
C181 C 0.7884(17) 0.3896(4) 0.164(2) 0.137(4) Uani 1 1 d .
H181 H 0.7878 0.4044 0.1597 0.164 Uiso 1 1 calc R
C182 C 0.7325(11) 0.3669(2) 0.3109(13) 0.065(5) Uani 1 1 d .
H18A H 0.8157 0.3655 0.3404 0.098 Uiso 1 1 calc R
H18B H 0.6984 0.3542 0.2812 0.098 Uiso 1 1 calc R
H18C H 0.7020 0.3713 0.3722 0.098 Uiso 1 1 calc R
C184 C 0.9032(10) 0.3809(2) 0.2056(10) 0.040(3) Uani 1 1 d .
C185 C 0.9019(15) 0.7898(4) 0.6101(19) 0.137(4) Uani 1 1 d .
H18D H 0.8849 0.7824 0.6716 0.205 Uiso 1 1 calc R
H18E H 0.8787 0.7820 0.5398 0.205 Uiso 1 1 calc R
H18F H 0.8598 0.8023 0.5986 0.205 Uiso 1 1 calc R
C188 C 0.7387(16) 0.4009(3) 0.308(2) 0.137(4) Uani 1 1 d D
H18G H 0.7214 0.4130 0.2620 0.205 Uiso 1 1 calc R
H18H H 0.8203 0.4006 0.3495 0.205 Uiso 1 1 calc R
H18I H 0.6937 0.4007 0.3617 0.205 Uiso 1 1 calc R
C190 C 0.6127(16) 0.3714(4) 0.062(2) 0.137(4) Uani 1 1 d .
H19A H 0.6202 0.3577 0.0916 0.164 Uiso 1 1 calc R
H19B H 0.5510 0.3720 -0.0106 0.164 Uiso 1 1 calc R
C192 C 0.7255(16) 0.3790(4) 0.049(2) 0.137(4) Uani 1 1 d .
H19C H 0.7114 0.3883 -0.0152 0.164 Uiso 1 1 calc R
H19D H 0.7722 0.3679 0.0352 0.164 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cd Cd -0.8075 1.2024 '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
O15 Cd1 N7 95.7(3) . .
O15 Cd1 N10 96.1(3) . .
N7 Cd1 N10 167.0(3) . .
O15 Cd1 O13 83.4(3) . .
N7 Cd1 O13 84.7(3) . .
N10 Cd1 O13 91.2(3) . .
O15 Cd1 O3 80.8(3) . .
N7 Cd1 O3 102.7(3) . .
N10 Cd1 O3 84.6(3) . .
O13 Cd1 O3 163.1(2) . .
O15 Cd1 O14 134.8(3) . .
N7 Cd1 O14 92.2(3) . .
N10 Cd1 O14 83.4(3) . .
O13 Cd1 O14 141.7(3) . .
O3 Cd1 O14 54.1(2) . .
O15 Cd1 O8 137.6(3) . .
N7 Cd1 O8 82.7(3) . .
N10 Cd1 O8 84.9(3) . .
O13 Cd1 O8 54.2(2) . .
O3 Cd1 O8 141.1(2) . .
O14 Cd1 O8 87.5(2) . .
O15 Cd1 C61 108.4(3) . .
N7 Cd1 C61 103.0(3) . .
N10 Cd1 C61 78.4(3) . .
O13 Cd1 C61 164.9(3) . .
O3 Cd1 C61 27.8(3) . .
O14 Cd1 C61 27.0(3) . .
O8 Cd1 C61 113.3(3) . .
O15 Cd1 C60 110.7(3) . .
N7 Cd1 C60 81.1(3) . .
N10 Cd1 C60 89.6(3) . .
O13 Cd1 C60 27.4(3) . .
O3 Cd1 C60 167.6(3) . .
O14 Cd1 C60 114.5(3) . .
O8 Cd1 C60 27.0(3) . .
C61 Cd1 C60 140.1(3) . .
N3 Cd2 O19 92.6(3) . .
N3 Cd2 N18 172.4(3) . 2_746
O19 Cd2 N18 93.4(3) . 2_746
N3 Cd2 O20 96.0(3) . .
O19 Cd2 O20 133.5(3) . .
N18 Cd2 O20 83.2(3) 2_746 .
N3 Cd2 O17 83.8(3) . .
O19 Cd2 O17 84.7(3) . .
N18 Cd2 O17 92.1(3) 2_746 .
O20 Cd2 O17 141.6(2) . .
N3 Cd2 O21 85.5(3) . .
O19 Cd2 O21 138.7(3) . .
N18 Cd2 O21 86.9(3) 2_746 .
O20 Cd2 O21 87.5(3) . .
O17 Cd2 O21 54.1(2) . .
N3 Cd2 O18 101.4(3) . .
O19 Cd2 O18 80.3(3) . .
N18 Cd2 O18 84.2(3) 2_746 .
O20 Cd2 O18 53.3(2) . .
O17 Cd2 O18 164.2(2) . .
O21 Cd2 O18 140.5(2) . .
O24 Cd3 N9 96.7(3) . .
O24 Cd3 N14 97.4(3) . .
N9 Cd3 N14 165.5(3) . .
O24 Cd3 O22 135.7(2) . .
N9 Cd3 O22 89.9(3) . .
N14 Cd3 O22 82.1(3) . .
O24 Cd3 O11 83.7(3) . .
N9 Cd3 O11 88.0(3) . .
N14 Cd3 O11 90.5(3) . .
O22 Cd3 O11 140.4(2) . .
O24 Cd3 O12 137.0(2) . .
N9 Cd3 O12 82.5(3) . .
N14 Cd3 O12 85.0(3) . .
O22 Cd3 O12 87.2(2) . .
O11 Cd3 O12 53.4(2) . .
O24 Cd3 O23 83.3(2) . .
N9 Cd3 O23 102.0(3) . .
N14 Cd3 O23 82.8(3) . .
O22 Cd3 O23 52.6(2) . .
O11 Cd3 O23 164.4(3) . .
O12 Cd3 O23 139.2(2) . .
O25 Cd4 O1 84.7(3) . .
O25 Cd4 N16 88.8(3) . 2_645
O1 Cd4 N16 95.1(3) . 2_645
O25 Cd4 N5 92.7(3) . .
O1 Cd4 N5 90.8(3) . .
N16 Cd4 N5 174.0(4) 2_645 .
O25 Cd4 O7 138.6(2) . .
O1 Cd4 O7 136.7(2) . .
N16 Cd4 O7 89.0(3) 2_645 .
N5 Cd4 O7 86.1(3) . .
O25 Cd4 O6 85.0(3) . .
O1 Cd4 O6 168.3(2) . .
N16 Cd4 O6 90.0(3) 2_645 .
N5 Cd4 O6 84.4(3) . .
O7 Cd4 O6 53.6(2) . .
O25 Cd4 O2 137.1(2) . .
O1 Cd4 O2 53.3(2) . .
N16 Cd4 O2 86.9(3) 2_645 .
N5 Cd4 O2 96.0(3) . .
O7 Cd4 O2 84.0(2) . .
O6 Cd4 O2 137.6(2) . .
N13 Cd5 O29 101.5(3) . .
N13 Cd5 N2 170.4(3) . .
O29 Cd5 N2 87.9(3) . .
N13 Cd5 O27 86.3(3) . .
O29 Cd5 O27 134.6(3) . .
N2 Cd5 O27 85.6(3) . .
N13 Cd5 O28 87.6(3) . .
O29 Cd5 O28 132.2(2) . .
N2 Cd5 O28 87.5(3) . .
O27 Cd5 O28 92.4(3) . .
N13 Cd5 O26 96.0(3) . .
O29 Cd5 O26 54.5(2) . .
N2 Cd5 O26 87.8(3) . .
O27 Cd5 O26 80.3(3) . .
O28 Cd5 O26 171.6(2) . .
N13 Cd5 O30 82.2(3) . .
O29 Cd5 O30 81.7(2) . .
N2 Cd5 O30 101.4(3) . .
O27 Cd5 O30 143.6(2) . .
O28 Cd5 O30 52.9(2) . .
O26 Cd5 O30 135.1(2) . .
N13 Cd5 C79 101.2(3) . .
O29 Cd5 C79 27.0(3) . .
N2 Cd5 C79 86.2(3) . .
O27 Cd5 C79 107.6(3) . .
O28 Cd5 C79 158.5(3) . .
O26 Cd5 C79 27.5(3) . .
O30 Cd5 C79 108.5(3) . .
N4 Cd6 O16 88.2(3) . .
N4 Cd6 O9 94.6(3) . .
O16 Cd6 O9 85.3(2) . .
N4 Cd6 N12 175.6(3) . .
O16 Cd6 N12 93.0(3) . .
O9 Cd6 N12 89.7(3) . .
N4 Cd6 O4 90.1(3) . .
O16 Cd6 O4 84.6(2) . .
O9 Cd6 O4 168.8(2) . .
N12 Cd6 O4 85.8(3) . .
N4 Cd6 O5 89.6(3) . .
O16 Cd6 O5 138.5(3) . .
O9 Cd6 O5 136.1(3) . .
N12 Cd6 O5 86.7(3) . .
O4 Cd6 O5 53.9(2) . .
N4 Cd6 O10 87.4(3) . .
O16 Cd6 O10 138.4(2) . .
O9 Cd6 O10 54.0(2) . .
N12 Cd6 O10 94.5(3) . .
O4 Cd6 O10 136.6(2) . .
O5 Cd6 O10 82.8(3) . .
C53 O1 Cd4 97.0(6) . .
C53 O2 Cd4 90.4(7) . .
C61 O3 Cd1 90.5(6) . .
C56 O4 Cd6 92.5(6) . .
C56 O5 Cd6 92.2(6) . .
C57 O6 Cd4 93.0(7) . .
C57 O7 Cd4 93.2(7) . .
C60 O8 Cd1 90.6(6) . .
C58 O9 Cd6 95.6(6) . .
C58 O10 Cd6 89.0(7) . .
C59 O11 Cd3 91.7(6) . .
C59 O12 Cd3 92.8(6) . .
C60 O13 Cd1 94.1(6) . .
C61 O14 Cd1 90.8(6) . .
C112 O17 Cd2 93.1(8) . .
C100 O18 Cd2 90.9(6) . .
C100 O20 Cd2 94.7(6) . .
C112 O21 Cd2 91.7(8) . .
C81 O22 Cd3 95.4(6) . .
C81 O23 Cd3 89.9(6) . .
C79 O26 Cd5 88.1(6) . .
C127 O28 Cd5 95.6(6) . .
C79 O29 Cd5 96.4(6) . .
C127 O30 Cd5 90.7(6) . .
C92 O31 H31A 120.5 . .
C90 O34 H34A 113(10) . .
C116 O35 H35A 117.8 . .
C107 O37 H37A 117(9) . .
C119 O39 H39A 99(10) . .
C123 O41 H41A 101(8) . .
C134 O43 H43A 105(9) . .
C138 O46 H46D 117.4 . .
C165 O47 H47A 131.0 . .
C153 O50 H50A 137.7 . .
C184 O52 H52A 134.5 . .
C85 O53 H53A 131.5 . .
C1 N1 C2 127.0(9) . .
C1 N1 H1N 116.5 . .
C2 N1 H1N 116.5 . .
C8 N2 C7 118.2(8) . .
C8 N2 Cd5 121.5(7) . .
C7 N2 Cd5 119.1(6) . .
C9 N3 C10 118.5(9) . .
C9 N3 Cd2 123.5(6) . .
C10 N3 Cd2 117.7(7) . .
C62 N4 C65 116.6(11) . .
C62 N4 Cd6 123.5(8) . .
C65 N4 Cd6 119.8(8) . .
C14 N5 C15 116.2(9) . .
C14 N5 Cd4 123.0(7) . .
C15 N5 Cd4 119.8(7) . .
C16 N6 C11 127.5(9) . .
C16 N6 H6N 116.3 . .
C11 N6 H6N 116.3 . .
C19 N7 C20 117.5(9) . .
C19 N7 Cd1 121.2(7) . .
C20 N7 Cd1 121.2(7) . .
C22 N8 C26 133.7(9) . .
C22 N8 H8N 113.1 . .
C26 N8 H8N 113.1 . .
C25 N9 C23 115.9(8) . .
C25 N9 Cd3 124.8(7) . .
C23 N9 Cd3 118.8(6) . .
C30 N10 C29 115.2(9) . .
C30 N10 Cd1 121.1(7) . .
C29 N10 Cd1 121.7(7) . .
C33 N11 C32 128.1(9) . .
C33 N11 H11N 116.0 . .
C32 N11 H11N 116.0 . .
C37 N12 C36 117.1(9) . .
C37 N12 Cd6 122.1(7) . .
C36 N12 Cd6 119.7(7) . .
C41 N13 C40 116.8(9) . .
C41 N13 Cd5 120.6(7) . .
C40 N13 Cd5 122.2(7) . .
C48 N14 C52 114.5(9) . .
C48 N14 Cd3 123.5(7) . .
C52 N14 Cd3 119.0(7) . .
C49 N15 C50 125.8(10) . .
C49 N15 H15N 117.1 . .
C50 N15 H15N 117.1 . .
C140 N16 C143 113.7(11) . .
C140 N16 Cd4 133.7(10) . 2_655
C143 N16 Cd4 112.5(7) . 2_655
C66 N17 C64 125.3(12) . .
C66 N17 H17N 117.4 . .
C64 N17 H17N 117.4 . .
C68 N18 C69 115.4(9) . .
C68 N18 Cd2 124.0(7) . 2_756
C69 N18 Cd2 118.8(7) . 2_756
N1 C1 C3 124.9(10) . .
N1 C1 C4 117.9(9) . .
C3 C1 C4 117.1(10) . .
C5 C2 N1 125.1(10) . .
C5 C2 C6 117.8(10) . .
N1 C2 C6 117.0(9) . .
C1 C3 C8 119.9(10) . .
C1 C3 H3 120.0 . .
C8 C3 H3 120.0 . .
C1 C4 C7 119.7(9) . .
C1 C4 H4 120.1 . .
C7 C4 H4 120.1 . .
C10 C5 C2 119.3(10) . .
C10 C5 H5 120.4 . .
C2 C5 H5 120.4 . .
C9 C6 C2 117.2(10) . .
C9 C6 H6A 121.4 . .
C2 C6 H6A 121.4 . .
N2 C7 C4 121.4(9) . .
N2 C7 H7 119.3 . .
C4 C7 H7 119.3 . .
N2 C8 C3 123.5(9) . .
N2 C8 H8 118.2 . .
C3 C8 H8 118.2 . .
N3 C9 C6 124.0(9) . .
N3 C9 H9 118.0 . .
C6 C9 H9 118.0 . .
N3 C10 C5 123.2(10) . .
N3 C10 H10 118.4 . .
C5 C10 H10 118.4 . .
C12 C11 C13 116.0(9) . .
C12 C11 N6 124.4(9) . .
C13 C11 N6 119.5(10) . .
C11 C12 C15 119.1(10) . .
C11 C12 H12 120.4 . .
C15 C12 H12 120.4 . .
C14 C13 C11 122.7(10) . .
C14 C13 H13 118.7 . .
C11 C13 H13 118.7 . .
C13 C14 N5 122.8(10) . .
C13 C14 H14 118.6 . .
N5 C14 H14 118.6 . .
N5 C15 C12 123.3(10) . .
N5 C15 H15 118.4 . .
C12 C15 H15 118.4 . .
N6 C16 C18 123.8(9) . .
N6 C16 C17 120.0(9) . .
C18 C16 C17 115.9(10) . .
C20 C17 C16 121.2(10) . .
C20 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C19 C18 C16 119.3(10) . .
C19 C18 H18 120.3 . .
C16 C18 H18 120.3 . .
N7 C19 C18 125.1(10) . .
N7 C19 H19 117.5 . .
C18 C19 H19 117.5 . .
C17 C20 N7 120.8(10) . .
C17 C20 H20 119.6 . .
N7 C20 H20 119.6 . .
C23 C21 C22 120.4(9) . .
C23 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
N8 C22 C24 128.0(10) . .
N8 C22 C21 117.9(9) . .
C24 C22 C21 114.0(9) . .
N9 C23 C21 124.7(9) . .
N9 C23 H23 117.7 . .
C21 C23 H23 117.7 . .
C25 C24 C22 121.1(10) . .
C25 C24 H24 119.5 . .
C22 C24 H24 119.5 . .
N9 C25 C24 123.8(10) . .
N9 C25 H25 118.1 . .
C24 C25 H25 118.1 . .
N8 C26 C28 118.2(10) . .
N8 C26 C27 126.2(10) . .
C28 C26 C27 115.6(10) . .
C30 C27 C26 119.5(11) . .
C30 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
C29 C28 C26 120.2(10) . .
C29 C28 H28 119.9 . .
C26 C28 H28 119.9 . .
N10 C29 C28 124.4(9) . .
N10 C29 H29 117.8 . .
C28 C29 H29 117.8 . .
N10 C30 C27 124.9(11) . .
N10 C30 H30 117.5 . .
C27 C30 H30 117.5 . .
N11 C32 C39 119.7(9) . .
N11 C32 C38 122.7(9) . .
C39 C32 C38 117.6(9) . .
C35 C33 N11 125.4(9) . .
C35 C33 C34 117.0(10) . .
N11 C33 C34 117.6(9) . .
C37 C34 C33 119.4(10) . .
C37 C34 H34 120.3 . .
C33 C34 H34 120.3 . .
C33 C35 C36 118.8(10) . .
C33 C35 H35 120.6 . .
C36 C35 H35 120.6 . .
N12 C36 C35 123.9(10) . .
N12 C36 H36 118.1 . .
C35 C36 H36 118.1 . .
N12 C37 C34 123.7(10) . .
N12 C37 H37 118.1 . .
C34 C37 H37 118.1 . .
C41 C38 C32 117.6(9) . .
C41 C38 H38 121.2 . .
C32 C38 H38 121.2 . .
C40 C39 C32 118.3(10) . .
C40 C39 H39 120.9 . .
C32 C39 H39 120.9 . .
N13 C40 C39 125.2(10) . .
N13 C40 H40 117.4 . .
C39 C40 H40 117.4 . .
N13 C41 C38 124.3(10) . .
N13 C41 H41 117.8 . .
C38 C41 H41 117.8 . .
C44 C42 C43 106.6(9) . .
C44 C42 H42A 110.4 . .
C43 C42 H42A 110.4 . .
C44 C42 H42B 110.4 . .
C43 C42 H42B 110.4 . .
H42A C42 H42B 108.6 . .
C92 C43 C45 116.8(9) . .
C92 C43 C42 112.4(10) . .
C45 C43 C42 104.7(8) . .
C92 C43 H43 107.5 . .
C45 C43 H43 107.5 . .
C42 C43 H43 107.5 . .
C42 C44 C80 106.2(9) . .
C42 C44 H44A 110.5 . .
C80 C44 H44A 110.5 . .
C42 C44 H44B 110.5 . .
C80 C44 H44B 110.5 . .
H44A C44 H44B 108.7 . .
C91 C45 C43 112.9(9) . .
C91 C45 C46 108.0(9) . .
C43 C45 C46 110.3(8) . .
C91 C45 C80 114.8(8) . .
C43 C45 C80 100.9(8) . .
C46 C45 C80 109.9(8) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C47 C49 117.5(9) . .
C48 C47 H47 121.2 . .
C49 C47 H47 121.2 . .
N14 C48 C47 125.6(9) . .
N14 C48 H48 117.2 . .
C47 C48 H48 117.2 . .
N15 C49 C51 124.9(10) . .
N15 C49 C47 117.5(9) . .
C51 C49 C47 117.6(9) . .
C141 C50 C142 120.4(13) . .
C141 C50 N15 125.8(13) . .
C142 C50 N15 113.7(11) . .
C52 C51 C49 119.5(10) . .
C52 C51 H51 120.2 . .
C49 C51 H51 120.2 . .
C51 C52 N14 125.2(11) . .
C51 C52 H52 117.4 . .
N14 C52 H52 117.4 . .
O2 C53 O1 119.3(10) . .
O2 C53 C54 123.0(11) . .
O1 C53 C54 117.6(10) . .
C53 C54 C55 117.4(10) . .
C53 C54 C108 114.4(10) . .
C55 C54 C108 105.0(9) . .
C53 C54 H54 106.5 . .
C55 C54 H54 106.5 . .
C108 C54 H54 106.5 . .
C88 C55 C109 110.9(11) . .
C88 C55 C89 110.8(10) . .
C109 C55 C89 113.3(10) . .
C88 C55 C54 109.2(10) . .
C109 C55 C54 109.7(10) . .
C89 C55 C54 102.6(9) . .
O5 C56 O4 120.7(10) . .
O5 C56 C95 119.8(10) . .
O4 C56 C95 119.3(10) . .
O6 C57 O7 119.1(10) . .
O6 C57 C93 118.7(11) . .
O7 C57 C93 122.2(11) . .
O10 C58 O9 121.5(10) . .
O10 C58 C72 120.7(11) . .
O9 C58 C72 117.8(10) . .
O12 C59 O11 122.0(9) . .
O12 C59 C135 119.9(10) . .
O11 C59 C135 118.1(10) . .
O8 C60 O13 120.6(9) . .
O8 C60 C80 122.5(9) . .
O13 C60 C80 116.8(9) . .
O8 C60 Cd1 62.4(5) . .
O13 C60 Cd1 58.6(5) . .
C80 C60 Cd1 174.3(7) . .
O14 C61 O3 121.0(9) . .
O14 C61 C120 123.0(10) . .
O3 C61 C120 116.0(9) . .
O14 C61 Cd1 62.2(5) . .
O3 C61 Cd1 61.7(5) . .
C120 C61 Cd1 161.7(8) . .
N4 C62 C63 121.8(14) . .
N4 C62 H62 119.1 . .
C63 C62 H62 119.1 . .
C64 C63 C62 123.1(15) . .
C64 C63 H63 118.5 . .
C62 C63 H63 118.5 . .
C63 C64 N17 126.0(15) . .
C63 C64 C145 116.3(14) . .
N17 C64 C145 117.7(13) . .
C145 C65 N4 121.3(14) . .
C145 C65 H65 119.3 . .
N4 C65 H65 119.3 . .
N17 C66 C144 121.5(10) . .
N17 C66 C67 120.0(10) . .
C144 C66 C67 118.6(10) . .
C68 C67 C66 119.2(10) . .
C68 C67 H67 120.4 . .
C66 C67 H67 120.4 . .
C67 C68 N18 125.6(10) . .
C67 C68 H68 117.2 . .
N18 C68 H68 117.2 . .
N18 C69 C144 124.1(10) . .
N18 C69 H69 117.9 . .
C144 C69 H69 117.9 . .
C71 C70 H70A 109.5 . .
C71 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C71 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C70 C71 C72 111.1(10) . .
C70 C71 C73 112.1(10) . .
C72 C71 C73 110.9(9) . .
C70 C71 C74 115.5(10) . .
C72 C71 C74 99.5(9) . .
C73 C71 C74 107.1(9) . .
C71 C72 C58 117.1(10) . .
C71 C72 C111 106.8(9) . .
C58 C72 C111 113.0(10) . .
C71 C72 H72 106.4 . .
C58 C72 H72 106.4 . .
C111 C72 H72 106.4 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C77 C74 C85 110.7(11) . .
C77 C74 C71 105.6(9) . .
C85 C74 C71 114.6(10) . .
C77 C74 C146 111.6(13) . .
C85 C74 C146 101.9(10) . .
C71 C74 C146 112.7(11) . .
C111 C77 C74 103.5(12) . .
C111 C77 H77A 111.1 . .
C74 C77 H77A 111.1 . .
C111 C77 H77B 111.1 . .
C74 C77 H77B 111.1 . .
H77A C77 H77B 109.0 . .
O29 C79 O26 120.8(9) . .
O29 C79 C96 121.0(10) . .
O26 C79 C96 118.1(9) . .
O29 C79 Cd5 56.6(5) . .
O26 C79 Cd5 64.4(5) . .
C96 C79 Cd5 170.8(8) . .
C60 C80 C44 113.7(8) . .
C60 C80 C163 104.5(8) . .
C44 C80 C163 110.7(9) . .
C60 C80 C45 113.0(8) . .
C44 C80 C45 101.9(8) . .
C163 C80 C45 113.3(8) . .
O22 C81 O23 121.2(9) . .
O22 C81 C82 121.7(9) . .
O23 C81 C82 116.9(9) . .
C117 C82 C81 113.7(9) . .
C117 C82 C160 112.6(11) . .
C81 C82 C160 103.8(9) . .
C117 C82 C83 104.3(9) . .
C81 C82 C83 112.1(8) . .
C160 C82 C83 110.5(10) . .
C84 C83 C94 107.9(11) . .
C84 C83 C118 114.2(10) . .
C94 C83 C118 109.0(9) . .
C84 C83 C82 116.8(10) . .
C94 C83 C82 109.3(9) . .
C118 C83 C82 99.3(8) . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
O53 C85 O54 126.6(12) . .
O53 C85 C74 119.5(13) . .
O54 C85 C74 113.8(12) . .
C55 C88 H88A 109.5 . .
C55 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C55 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C90 C89 C177 105.5(11) . .
C90 C89 C99 109.5(11) . .
C177 C89 C99 109.4(12) . .
C90 C89 C55 114.7(10) . .
C177 C89 C55 115.7(10) . .
C99 C89 C55 101.9(10) . .
O33 C90 O34 120.9(12) . .
O33 C90 C89 125.5(13) . .
O34 C90 C89 113.6(12) . .
C45 C91 H91A 109.5 . .
C45 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C45 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
O32 C92 O31 124.3(11) . .
O32 C92 C43 124.2(12) . .
O31 C92 C43 111.5(11) . .
C179 C93 C180 110.7(16) . .
C179 C93 C57 108.7(12) . .
C180 C93 C57 116.3(14) . .
C179 C93 C190 125.3(15) . .
C180 C93 C190 78.6(12) . .
C57 C93 C190 114.3(13) . .
C83 C94 H94A 109.5 . .
C83 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C83 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C56 C95 C148 116.2(10) . .
C56 C95 C147 112.2(11) . .
C148 C95 C147 99.2(11) . .
C56 C95 H95 109.6 . .
C148 C95 H95 109.6 . .
C147 C95 H95 109.6 . .
C110 C96 C79 112.6(9) . .
C110 C96 C97 108.0(9) . .
C79 C96 C97 117.4(9) . .
C110 C96 H96 106.0 . .
C79 C96 H96 106.0 . .
C97 C96 H96 106.0 . .
C125 C97 C96 112.2(8) . .
C125 C97 C126 110.0(9) . .
C96 C97 C126 110.3(8) . .
C125 C97 C98 115.5(8) . .
C96 C97 C98 99.1(7) . .
C126 C97 C98 109.3(9) . .
C123 C98 C124 106.1(9) . .
C123 C98 C154 113.4(10) . .
C124 C98 C154 109.5(10) . .
C123 C98 C97 111.4(9) . .
C124 C98 C97 114.5(9) . .
C154 C98 C97 102.0(8) . .
C89 C99 C108 107.4(12) . .
C89 C99 H99A 110.2 . .
C108 C99 H99A 110.2 . .
C89 C99 H99B 110.2 . .
C108 C99 H99B 110.2 . .
H99A C99 H99B 108.5 . .
O20 C100 O18 119.6(9) . .
O20 C100 C101 122.2(10) . .
O18 C100 C101 117.9(9) . .
C100 C101 C176 107.9(10) . .
C100 C101 C102 114.5(10) . .
C176 C101 C102 109.2(12) . .
C100 C101 C103 114.2(10) . .
C176 C101 C103 110.6(10) . .
C102 C101 C103 100.3(9) . .
C175 C102 C101 108.7(11) . .
C175 C102 H102 110.0 . .
C101 C102 H102 110.0 . .
C175 C102 H103 110.0 . .
C101 C102 H103 110.0 . .
H102 C102 H103 108.3 . .
C106 C103 C105 112.1(10) . .
C106 C103 C104 112.4(12) . .
C105 C103 C104 107.9(10) . .
C106 C103 C101 110.8(9) . .
C105 C103 C101 101.2(10) . .
C104 C103 C101 111.9(10) . .
C103 C104 H104 109.5 . .
C103 C104 H106 109.5 . .
H104 C104 H106 109.5 . .
C103 C104 H105 109.5 . .
H104 C104 H105 109.5 . .
H106 C104 H105 109.5 . .
C107 C105 C103 115.9(11) . .
C107 C105 C175 112.3(11) . .
C103 C105 C175 103.6(10) . .
C107 C105 H107 108.3 . .
C103 C105 H107 108.3 . .
C175 C105 H107 108.3 . .
O38 C107 O37 124.0(13) . .
O38 C107 C105 123.7(12) . .
O37 C107 C105 112.1(11) . .
C54 C108 C99 104.5(11) . .
C54 C108 H108 110.8 . .
C99 C108 H108 110.8 . .
C54 C108 H109 110.8 . .
C99 C108 H109 110.8 . .
H108 C108 H109 108.9 . .
C55 C109 H10D 109.5 . .
C55 C109 H10E 109.5 . .
H10D C109 H10E 109.5 . .
C55 C109 H10F 109.5 . .
H10D C109 H10F 109.5 . .
H10E C109 H10F 109.5 . .
C154 C110 C96 106.9(9) . .
C154 C110 H11A 110.3 . .
C96 C110 H11A 110.3 . .
C154 C110 H11B 110.3 . .
C96 C110 H11B 110.3 . .
H11A C110 H11B 108.6 . .
C77 C111 C72 106.6(11) . .
C77 C111 H11C 110.4 . .
C72 C111 H11C 110.4 . .
C77 C111 H11D 110.4 . .
C72 C111 H11D 110.4 . .
H11C C111 H11D 108.6 . .
O17 C112 O21 121.0(13) . .
O17 C112 C113 120.2(13) . .
O21 C112 C113 118.8(13) . .
C174 C113 C112 108.9(11) . .
C174 C113 C172 109.2(13) . .
C112 C113 C172 112.2(12) . .
C174 C113 C114 111.6(12) . .
C112 C113 C114 114.4(10) . .
C172 C113 C114 100.4(11) . .
C171 C114 C115 116.5(12) . .
C171 C114 C170 108.7(14) . .
C115 C114 C170 110.0(10) . .
C171 C114 C113 109.0(10) . .
C115 C114 C113 101.2(9) . .
C170 C114 C113 111.4(12) . .
C173 C115 C116 114.9(10) . .
C173 C115 C114 107.4(9) . .
C116 C115 C114 111.3(10) . .
C173 C115 H115 107.6 . .
C116 C115 H115 107.6 . .
C114 C115 H115 107.6 . .
O36 C116 O35 123.0(11) . .
O36 C116 C115 124.3(10) . .
O35 C116 C115 112.7(10) . .
C82 C117 C159 104.8(11) . .
C82 C117 H11E 110.8 . .
C159 C117 H11E 110.8 . .
C82 C117 H11F 110.8 . .
C159 C117 H11F 110.8 . .
H11E C117 H11F 108.9 . .
C119 C118 C159 114.9(10) . .
C119 C118 C83 115.2(10) . .
C159 C118 C83 106.7(9) . .
C119 C118 H118 106.5 . .
C159 C118 H118 106.5 . .
C83 C118 H118 106.5 . .
O40 C119 O39 121.8(12) . .
O40 C119 C118 123.0(11) . .
O39 C119 C118 115.0(11) . .
C164 C120 C61 116.4(10) . .
C164 C120 C121 107.5(9) . .
C61 C120 C121 117.3(9) . .
C164 C120 H120 104.7 . .
C61 C120 H120 104.7 . .
C121 C120 H120 104.7 . .
C168 C121 C169 111.5(10) . .
C168 C121 C120 116.1(9) . .
C169 C121 C120 107.5(10) . .
C168 C121 C122 113.5(10) . .
C169 C121 C122 108.6(10) . .
C120 C121 C122 98.7(8) . .
C165 C122 C167 111.4(11) . .
C165 C122 C166 105.9(11) . .
C167 C122 C166 111.2(12) . .
C165 C122 C121 112.2(11) . .
C167 C122 C121 103.8(10) . .
C166 C122 C121 112.4(11) . .
O42 C123 O41 122.8(11) . .
O42 C123 C98 121.9(11) . .
O41 C123 C98 115.3(10) . .
C98 C124 H12A 109.5 . .
C98 C124 H12B 109.5 . .
H12A C124 H12B 109.5 . .
C98 C124 H12C 109.5 . .
H12A C124 H12C 109.5 . .
H12B C124 H12C 109.5 . .
C97 C125 H12D 109.5 . .
C97 C125 H12E 109.5 . .
H12D C125 H12E 109.5 . .
C97 C125 H12F 109.5 . .
H12D C125 H12F 109.5 . .
H12E C125 H12F 109.5 . .
C97 C126 H12G 109.5 . .
C97 C126 H12H 109.5 . .
H12G C126 H12H 109.5 . .
C97 C126 H12I 109.5 . .
H12G C126 H12I 109.5 . .
H12H C126 H12I 109.5 . .
O30 C127 O28 120.8(10) . .
O30 C127 C128 120.0(9) . .
O28 C127 C128 119.2(10) . .
C127 C128 C130 113.7(9) . .
C127 C128 C129 116.8(8) . .
C130 C128 C129 103.1(8) . .
C127 C128 H128 107.6 . .
C130 C128 H128 107.6 . .
C129 C128 H128 107.6 . .
C161 C129 C128 111.2(9) . .
C161 C129 C132 110.1(10) . .
C128 C129 C132 110.8(9) . .
C161 C129 C131 111.4(9) . .
C128 C129 C131 100.2(9) . .
C132 C129 C131 112.8(9) . .
C133 C130 C128 100.6(9) . .
C133 C130 H13A 111.7 . .
C128 C130 H13A 111.7 . .
C133 C130 H13B 111.7 . .
C128 C130 H13B 111.7 . .
H13A C130 H13B 109.4 . .
C134 C131 C133 113.8(10) . .
C134 C131 C162 106.0(9) . .
C133 C131 C162 110.0(10) . .
C134 C131 C129 109.9(10) . .
C133 C131 C129 105.2(9) . .
C162 C131 C129 112.1(9) . .
C130 C133 C131 108.7(9) . .
C130 C133 H13C 110.0 . .
C131 C133 H13C 110.0 . .
C130 C133 H13D 110.0 . .
C131 C133 H13D 110.0 . .
H13C C133 H13D 108.3 . .
O44 C134 O43 121.8(11) . .
O44 C134 C131 124.3(11) . .
O43 C134 C131 113.9(10) . .
C158 C135 C59 109.5(11) . .
C158 C135 C136 117.1(12) . .
C59 C135 C136 116.4(10) . .
C158 C135 C155 104.0(13) . .
C59 C135 C155 110.2(11) . .
C136 C135 C155 98.0(10) . .
C156 C136 C135 113.4(11) . .
C156 C136 C137 115.0(11) . .
C135 C136 C137 106.3(10) . .
C156 C136 C157 105.9(13) . .
C135 C136 C157 106.8(11) . .
C137 C136 C157 109.1(10) . .
C139 C137 C138 115.9(10) . .
C139 C137 C136 107.1(9) . .
C138 C137 C136 114.8(10) . .
C139 C137 H137 106.1 . .
C138 C137 H137 106.1 . .
C136 C137 H137 106.1 . .
O45 C138 O46 124.6(11) . .
O45 C138 C137 123.7(11) . .
O46 C138 C137 111.2(10) . .
C137 C139 C155 105.0(10) . .
C137 C139 H13E 110.8 . .
C155 C139 H13E 110.8 . .
C137 C139 H13F 110.8 . .
C155 C139 H13F 110.8 . .
H13E C139 H13F 108.8 . .
N16 C140 C141 127.0(14) . .
N16 C140 H140 116.5 . .
C141 C140 H140 116.5 . .
C50 C141 C140 119.9(13) . .
C50 C141 H141 120.0 . .
C140 C141 H141 120.0 . .
C143 C142 C50 117.5(13) . .
C143 C142 H142 121.3 . .
C50 C142 H142 121.3 . .
C142 C143 N16 121.0(12) . .
C142 C143 H143 119.5 . .
N16 C143 H143 119.5 . .
C66 C144 C69 116.8(10) . .
C66 C144 H144 121.6 . .
C69 C144 H144 121.6 . .
C65 C145 C64 119.1(14) . .
C65 C145 H145 120.4 . .
C64 C145 H145 120.4 . .
C74 C146 H14A 109.5 . .
C74 C146 H14B 109.5 . .
H14A C146 H14B 109.5 . .
C74 C146 H14C 109.5 . .
H14A C146 H14C 109.5 . .
H14B C146 H14C 109.5 . .
C95 C147 C149 103.9(12) . .
C95 C147 H14D 111.0 . .
C149 C147 H14D 111.0 . .
C95 C147 H14E 111.0 . .
C149 C147 H14E 111.0 . .
H14D C147 H14E 109.0 . .
C150 C148 C151 118.4(14) . .
C150 C148 C95 118.5(12) . .
C151 C148 C95 110.3(13) . .
C150 C148 C152 108.9(17) . .
C151 C148 C152 103.5(13) . .
C95 C148 C152 93.0(17) . .
C147 C149 C151 108.3(14) . .
C147 C149 H14F 110.0 . .
C151 C149 H14F 110.0 . .
C147 C149 H14G 110.0 . .
C151 C149 H14G 110.0 . .
H14F C149 H14G 108.4 . .
C148 C150 H15A 109.5 . .
C148 C150 H15B 109.5 . .
H15A C150 H15B 109.5 . .
C148 C150 H15C 109.5 . .
H15A C150 H15C 109.5 . .
H15B C150 H15C 109.5 . .
C148 C151 C185 114.5(14) . .
C148 C151 C153 114.6(12) . .
C185 C151 C153 111.0(12) . .
C148 C151 C149 91.3(10) . .
C185 C151 C149 107.2(14) . .
C153 C151 C149 116.9(11) . .
C148 C152 H15D 109.5 . .
C148 C152 H15E 109.5 . .
H15D C152 H15E 109.5 . .
C148 C152 H15F 109.5 . .
H15D C152 H15F 109.5 . .
H15E C152 H15F 109.5 . .
O50 C153 O51 120.5(13) . .
O50 C153 C151 125.0(13) . .
O51 C153 C151 114.5(11) . .
C110 C154 C98 107.1(10) . .
C110 C154 H15G 110.3 . .
C98 C154 H15G 110.3 . .
C110 C154 H15H 110.3 . .
C98 C154 H15H 110.3 . .
H15G C154 H15H 108.6 . .
C135 C155 C139 101.4(13) . .
C135 C155 H15I 111.5 . .
C139 C155 H15I 111.5 . .
C135 C155 H15J 111.5 . .
C139 C155 H15J 111.5 . .
H15I C155 H15J 109.3 . .
C136 C156 H150 109.5 . .
C136 C156 H151 109.5 . .
H150 C156 H151 109.5 . .
C136 C156 H152 109.5 . .
H150 C156 H152 109.5 . .
H151 C156 H152 109.5 . .
C136 C157 H153 109.5 . .
C136 C157 H154 109.5 . .
H153 C157 H154 109.5 . .
C136 C157 H155 109.5 . .
H153 C157 H155 109.5 . .
H154 C157 H155 109.5 . .
C135 C158 H156 109.5 . .
C135 C158 H157 109.5 . .
H156 C158 H157 109.5 . .
C135 C158 H158 109.5 . .
H156 C158 H158 109.5 . .
H157 C158 H158 109.5 . .
C118 C159 C117 106.6(10) . .
C118 C159 H15P 110.4 . .
C117 C159 H15P 110.4 . .
C118 C159 H15Q 110.4 . .
C117 C159 H15Q 110.4 . .
H15P C159 H15Q 108.6 . .
C82 C160 H16A 109.5 . .
C82 C160 H16B 109.5 . .
H16A C160 H16B 109.5 . .
C82 C160 H16C 109.5 . .
H16A C160 H16C 109.5 . .
H16B C160 H16C 109.5 . .
C129 C161 H16D 109.5 . .
C129 C161 H16E 109.5 . .
H16D C161 H16E 109.5 . .
C129 C161 H16F 109.5 . .
H16D C161 H16F 109.5 . .
H16E C161 H16F 109.5 . .
C131 C162 H16G 109.5 . .
C131 C162 H16H 109.5 . .
H16G C162 H16H 109.5 . .
C131 C162 H16I 109.5 . .
H16G C162 H16I 109.5 . .
H16H C162 H16I 109.5 . .
C80 C163 H16J 109.5 . .
C80 C163 H16K 109.5 . .
H16J C163 H16K 109.5 . .
C80 C163 H16L 109.5 . .
H16J C163 H16L 109.5 . .
H16K C163 H16L 109.5 . .
C120 C164 C167 104.7(10) . .
C120 C164 H16M 110.8 . .
C167 C164 H16M 110.8 . .
C120 C164 H16N 110.8 . .
C167 C164 H16N 110.8 . .
H16M C164 H16N 108.9 . .
O47 C165 O48 121.8(12) . .
O47 C165 C122 121.3(13) . .
O48 C165 C122 116.6(11) . .
C122 C166 H160 109.5 . .
C122 C166 H161 109.5 . .
H160 C166 H161 109.5 . .
C122 C166 H162 109.5 . .
H160 C166 H162 109.5 . .
H161 C166 H162 109.5 . .
C164 C167 C122 108.5(10) . .
C164 C167 H163 110.0 . .
C122 C167 H163 110.0 . .
C164 C167 H164 110.0 . .
C122 C167 H164 110.0 . .
H163 C167 H164 108.4 . .
C121 C168 H16P 109.5 . .
C121 C168 H16Q 109.5 . .
H16P C168 H16Q 109.5 . .
C121 C168 H16R 109.5 . .
H16P C168 H16R 109.5 . .
H16Q C168 H16R 109.5 . .
C121 C169 H16S 109.5 . .
C121 C169 H16T 109.5 . .
H16S C169 H16T 109.5 . .
C121 C169 H16U 109.5 . .
H16S C169 H16U 109.5 . .
H16T C169 H16U 109.5 . .
C114 C170 H17A 109.5 . .
C114 C170 H17B 109.5 . .
H17A C170 H17B 109.5 . .
C114 C170 H17C 109.5 . .
H17A C170 H17C 109.5 . .
H17B C170 H17C 109.5 . .
C114 C171 H17D 109.5 . .
C114 C171 H17E 109.5 . .
H17D C171 H17E 109.5 . .
C114 C171 H17F 109.5 . .
H17D C171 H17F 109.5 . .
H17E C171 H17F 109.5 . .
C113 C172 C173 104.1(13) . .
C113 C172 H17G 110.9 . .
C173 C172 H17G 110.9 . .
C113 C172 H17H 110.9 . .
C173 C172 H17H 110.9 . .
H17G C172 H17H 109.0 . .
C115 C173 C172 106.1(11) . .
C115 C173 H17I 110.5 . .
C172 C173 H17I 110.5 . .
C115 C173 H17J 110.5 . .
C172 C173 H17J 110.5 . .
H17I C173 H17J 108.7 . .
C113 C174 H174 109.5 . .
C113 C174 H175 109.5 . .
H174 C174 H175 109.5 . .
C113 C174 H170 109.5 . .
H174 C174 H170 109.5 . .
H175 C174 H170 109.5 . .
C102 C175 C105 106.0(11) . .
C102 C175 H171 110.5 . .
C105 C175 H171 110.5 . .
C102 C175 H176 110.5 . .
C105 C175 H176 110.5 . .
H171 C175 H176 108.7 . .
C101 C176 H172 109.5 . .
C101 C176 H17K 109.5 . .
H172 C176 H17K 109.5 . .
C101 C176 H17L 109.5 . .
H172 C176 H17L 109.5 . .
H17K C176 H17L 109.5 . .
C89 C177 H17M 109.5 . .
C89 C177 H173 109.5 . .
H17M C177 H173 109.5 . .
C89 C177 H17O 109.5 . .
H17M C177 H17O 109.5 . .
H173 C177 H17O 109.5 . .
C93 C179 H17P 109.5 . .
C93 C179 H17Q 109.5 . .
H17P C179 H17Q 109.5 . .
C93 C179 H17R 109.5 . .
H17P C179 H17R 109.5 . .
H17Q C179 H17R 109.5 . .
C182 C180 C93 124.1(18) . .
C182 C180 C181 126(2) . .
C93 C180 C181 110(2) . .
C182 C180 C188 95.7(18) . .
C93 C180 C188 94.9(16) . .
C181 C180 C188 85.4(17) . .
C184 C181 C180 113(2) . .
C184 C181 C192 106.9(18) . .
C180 C181 C192 91.6(18) . .
C184 C181 H181 114.3 . .
C180 C181 H181 114.3 . .
C192 C181 H181 114.3 . .
C180 C182 H18A 109.5 . .
C180 C182 H18B 109.5 . .
H18A C182 H18B 109.5 . .
C180 C182 H18C 109.5 . .
H18A C182 H18C 109.5 . .
H18B C182 H18C 109.5 . .
O52 C184 O49 121.8(12) . .
O52 C184 C181 124.7(15) . .
O49 C184 C181 113.1(14) . .
C151 C185 H18D 109.5 . .
C151 C185 H18E 109.5 . .
H18D C185 H18E 109.5 . .
C151 C185 H18F 109.5 . .
H18D C185 H18F 109.5 . .
H18E C185 H18F 109.5 . .
C180 C188 H18G 109.5 . .
C180 C188 H18H 109.5 . .
H18G C188 H18H 109.5 . .
C180 C188 H18I 109.5 . .
H18G C188 H18I 109.5 . .
H18H C188 H18I 109.5 . .
C192 C190 C93 102.2(17) . .
C192 C190 H19A 111.3 . .
C93 C190 H19A 111.3 . .
C192 C190 H19B 111.3 . .
C93 C190 H19B 111.3 . .
H19A C190 H19B 109.2 . .
C190 C192 C181 106.1(18) . .
C190 C192 H19C 110.5 . .
C181 C192 H19C 110.5 . .
C190 C192 H19D 110.5 . .
C181 C192 H19D 110.5 . .
H19C C192 H19D 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O15 2.279(8) .
Cd1 N7 2.298(8) .
Cd1 N10 2.336(8) .
Cd1 O13 2.354(7) .
Cd1 O3 2.412(7) .
Cd1 O14 2.422(7) .
Cd1 O8 2.439(7) .
Cd1 C61 2.739(10) .
Cd1 C60 2.753(9) .
Cd2 N3 2.280(8) .
Cd2 O19 2.304(7) .
Cd2 N18 2.305(8) 2_746
Cd2 O20 2.409(7) .
Cd2 O17 2.417(6) .
Cd2 O21 2.447(8) .
Cd2 O18 2.479(7) .
Cd3 O24 2.288(7) .
Cd3 N9 2.305(8) .
Cd3 N14 2.330(8) .
Cd3 O22 2.397(7) .
Cd3 O11 2.443(7) .
Cd3 O12 2.448(7) .
Cd3 O23 2.497(6) .
Cd4 O25 2.326(7) .
Cd4 O1 2.333(7) .
Cd4 N16 2.342(9) 2_645
Cd4 N5 2.392(8) .
Cd4 O7 2.401(7) .
Cd4 O6 2.408(7) .
Cd4 O2 2.512(7) .
Cd5 N13 2.298(8) .
Cd5 O29 2.309(7) .
Cd5 N2 2.362(8) .
Cd5 O27 2.378(7) .
Cd5 O28 2.396(7) .
Cd5 O26 2.479(7) .
Cd5 O30 2.505(7) .
Cd5 C79 2.748(10) .
Cd6 N4 2.312(8) .
Cd6 O16 2.340(7) .
Cd6 O9 2.351(7) .
Cd6 N12 2.358(8) .
Cd6 O4 2.403(7) .
Cd6 O5 2.416(7) .
Cd6 O10 2.493(8) .
O1 C53 1.297(13) .
O2 C53 1.229(13) .
O3 C61 1.278(12) .
O4 C56 1.262(12) .
O5 C56 1.253(12) .
O6 C57 1.256(13) .
O7 C57 1.262(13) .
O8 C60 1.248(12) .
O9 C58 1.263(13) .
O10 C58 1.261(13) .
O11 C59 1.281(12) .
O12 C59 1.231(12) .
O13 C60 1.268(12) .
O14 C61 1.246(12) .
O17 C112 1.270(15) .
O18 C100 1.278(12) .
O20 C100 1.257(12) .
O21 C112 1.273(16) .
O22 C81 1.231(11) .
O23 C81 1.261(11) .
O26 C79 1.271(13) .
O28 C127 1.261(12) .
O29 C79 1.256(12) .
O30 C127 1.250(12) .
O31 C92 1.295(14) .
O31 H31A 0.8492 .
O32 C92 1.197(15) .
O33 C90 1.202(15) .
O34 C90 1.303(16) .
O34 H34A 0.85(2) .
O35 C116 1.291(13) .
O35 H35A 0.8491 .
O36 C116 1.197(13) .
O37 C107 1.277(14) .
O37 H37A 0.86(2) .
O38 C107 1.205(16) .
O39 C119 1.246(14) .
O39 H39A 0.86(2) .
O40 C119 1.201(14) .
O41 C123 1.303(13) .
O41 H41A 0.85(2) .
O42 C123 1.229(14) .
O43 C134 1.313(14) .
O43 H43A 0.86(2) .
O44 C134 1.192(14) .
O45 C138 1.179(13) .
O46 C138 1.323(14) .
O46 H46D 0.8517 .
O47 C165 1.234(15) .
O47 H47A 0.8523 .
O48 C165 1.306(15) .
O49 C184 1.289(14) .
O50 C153 1.183(14) .
O50 H50A 0.8532 .
O51 C153 1.330(15) .
O52 C184 1.221(14) .
O52 H52A 0.8482 .
O53 C85 1.216(15) .
O53 H53A 0.8493 .
O54 C85 1.288(16) .
N1 C1 1.367(13) .
N1 C2 1.388(13) .
N1 H1N 0.8800 .
N2 C8 1.320(12) .
N2 C7 1.357(13) .
N3 C9 1.317(13) .
N3 C10 1.332(12) .
N4 C62 1.292(15) .
N4 C65 1.395(16) .
N5 C14 1.336(13) .
N5 C15 1.347(13) .
N6 C16 1.373(14) .
N6 C11 1.402(12) .
N6 H6N 0.8800 .
N7 C19 1.309(12) .
N7 C20 1.386(13) .
N8 C22 1.335(13) .
N8 C26 1.379(13) .
N8 H8N 0.8800 .
N9 C25 1.350(13) .
N9 C23 1.354(13) .
N10 C30 1.313(13) .
N10 C29 1.329(12) .
N11 C33 1.374(12) .
N11 C32 1.377(12) .
N11 H11N 0.8800 .
N12 C37 1.300(13) .
N12 C36 1.347(13) .
N13 C41 1.315(13) .
N13 C40 1.321(13) .
N14 C48 1.346(13) .
N14 C52 1.368(14) .
N15 C49 1.371(13) .
N15 C50 1.428(14) .
N15 H15N 0.8800 .
N16 C140 1.176(15) .
N16 C143 1.476(17) .
N16 Cd4 2.342(9) 2_655
N17 C66 1.391(14) .
N17 C64 1.393(16) .
N17 H17N 0.8800 .
N18 C68 1.333(13) .
N18 C69 1.344(13) .
N18 Cd2 2.305(8) 2_756
C1 C3 1.376(14) .
C1 C4 1.408(14) .
C2 C5 1.380(14) .
C2 C6 1.436(14) .
C3 C8 1.404(13) .
C3 H3 0.9500 .
C4 C7 1.414(13) .
C4 H4 0.9500 .
C5 C10 1.360(13) .
C5 H5 0.9500 .
C6 C9 1.368(13) .
C6 H6A 0.9500 .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.369(15) .
C11 C13 1.381(14) .
C12 C15 1.382(14) .
C12 H12 0.9500 .
C13 C14 1.317(14) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C18 1.399(14) .
C16 C17 1.416(14) .
C17 C20 1.363(14) .
C17 H17 0.9500 .
C18 C19 1.364(13) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C23 1.359(13) .
C21 C22 1.446(14) .
C21 H21 0.9500 .
C22 C24 1.411(14) .
C23 H23 0.9500 .
C24 C25 1.384(15) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C28 1.380(14) .
C26 C27 1.386(15) .
C27 C30 1.371(15) .
C27 H27 0.9500 .
C28 C29 1.364(14) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 H30 0.9500 .
C32 C39 1.394(14) .
C32 C38 1.414(13) .
C33 C35 1.369(14) .
C33 C34 1.416(14) .
C34 C37 1.382(14) .
C34 H34 0.9500 .
C35 C36 1.392(14) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C41 1.409(13) .
C38 H38 0.9500 .
C39 C40 1.384(14) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C44 1.513(14) .
C42 C43 1.546(16) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C92 1.524(15) .
C43 C45 1.529(14) .
C43 H43 1.0000 .
C44 C80 1.543(14) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C91 1.524(14) .
C45 C46 1.573(14) .
C45 C80 1.577(14) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.391(13) .
C47 C49 1.413(13) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C51 1.405(14) .
C50 C141 1.200(17) .
C50 C142 1.418(17) .
C51 C52 1.349(15) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C54 1.496(15) .
C54 C55 1.558(15) .
C54 C108 1.559(17) .
C54 H54 1.0000 .
C55 C88 1.512(15) .
C55 C109 1.529(16) .
C55 C89 1.555(16) .
C56 C95 1.512(14) .
C57 C93 1.494(17) .
C58 C72 1.532(14) .
C59 C135 1.503(14) .
C60 C80 1.512(13) .
C61 C120 1.532(14) .
C62 C63 1.416(18) .
C62 H62 0.9500 .
C63 C64 1.278(19) .
C63 H63 0.9500 .
C64 C145 1.45(2) .
C65 C145 1.365(18) .
C65 H65 0.9500 .
C66 C144 1.390(16) .
C66 C67 1.392(14) .
C67 C68 1.332(14) .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C144 1.404(15) .
C69 H69 0.9500 .
C70 C71 1.471(15) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C72 1.516(15) .
C71 C73 1.565(14) .
C71 C74 1.565(15) .
C72 C111 1.573(18) .
C72 H72 1.0000 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 C77 1.54(2) .
C74 C85 1.561(16) .
C74 C146 1.600(19) .
C77 C111 1.520(17) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C79 C96 1.536(13) .
C80 C163 1.571(14) .
C81 C82 1.555(14) .
C82 C117 1.496(16) .
C82 C160 1.564(16) .
C82 C83 1.574(15) .
C83 C84 1.532(17) .
C83 C94 1.533(15) .
C83 C118 1.540(15) .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 C90 1.501(16) .
C89 C177 1.522(18) .
C89 C99 1.53(2) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C93 C179 1.47(2) .
C93 C180 1.49(3) .
C93 C190 1.75(2) .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 C148 1.515(19) .
C95 C147 1.56(2) .
C95 H95 1.0000 .
C96 C110 1.515(15) .
C96 C97 1.547(14) .
C96 H96 1.0000 .
C97 C125 1.515(14) .
C97 C126 1.554(14) .
C97 C98 1.598(14) .
C98 C123 1.500(15) .
C98 C124 1.532(16) .
C98 C154 1.553(15) .
C99 C108 1.567(16) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 C101 1.498(14) .
C101 C176 1.513(16) .
C101 C102 1.532(16) .
C101 C103 1.610(16) .
C102 C175 1.519(18) .
C102 H102 0.9900 .
C102 H103 0.9900 .
C103 C106 1.541(18) .
C103 C105 1.551(16) .
C103 C104 1.563(15) .
C104 H104 0.9800 .
C104 H106 0.9800 .
C104 H105 0.9800 .
C105 C107 1.505(17) .
C105 C175 1.555(19) .
C105 H107 1.0000 .
C108 H108 0.9900 .
C108 H109 0.9900 .
C109 H10D 0.9800 .
C109 H10E 0.9800 .
C109 H10F 0.9800 .
C110 C154 1.477(16) .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
C111 H11C 0.9900 .
C111 H11D 0.9900 .
C112 C113 1.510(18) .
C113 C174 1.50(2) .
C113 C172 1.55(2) .
C113 C114 1.597(18) .
C114 C171 1.488(19) .
C114 C115 1.538(15) .
C114 C170 1.56(2) .
C115 C173 1.516(16) .
C115 C116 1.519(15) .
C115 H115 1.0000 .
C117 C159 1.550(15) .
C117 H11E 0.9900 .
C117 H11F 0.9900 .
C118 C119 1.493(15) .
C118 C159 1.496(17) .
C118 H118 1.0000 .
C120 C164 1.516(16) .
C120 C121 1.563(14) .
C120 H120 1.0000 .
C121 C168 1.464(15) .
C121 C169 1.510(16) .
C121 C122 1.586(15) .
C122 C165 1.516(17) .
C122 C167 1.524(18) .
C122 C166 1.532(19) .
C124 H12A 0.9800 .
C124 H12B 0.9800 .
C124 H12C 0.9800 .
C125 H12D 0.9800 .
C125 H12E 0.9800 .
C125 H12F 0.9800 .
C126 H12G 0.9800 .
C126 H12H 0.9800 .
C126 H12I 0.9800 .
C127 C128 1.519(14) .
C128 C130 1.558(15) .
C128 C129 1.561(15) .
C128 H128 1.0000 .
C129 C161 1.518(15) .
C129 C132 1.561(16) .
C129 C131 1.613(15) .
C130 C133 1.522(16) .
C130 H13A 0.9900 .
C130 H13B 0.9900 .
C131 C134 1.516(15) .
C131 C133 1.527(17) .
C131 C162 1.537(15) .
C133 H13C 0.9900 .
C133 H13D 0.9900 .
C135 C158 1.44(2) .
C135 C136 1.530(16) .
C135 C155 1.62(2) .
C136 C156 1.52(2) .
C136 C137 1.546(15) .
C136 C157 1.62(2) .
C137 C139 1.499(16) .
C137 C138 1.538(15) .
C137 H137 1.0000 .
C139 C155 1.63(2) .
C139 H13E 0.9900 .
C139 H13F 0.9900 .
C140 C141 1.445(16) .
C140 H140 0.9500 .
C141 H141 0.9500 .
C142 C143 1.340(15) .
C142 H142 0.9500 .
C143 H143 0.9500 .
C144 H144 0.9500 .
C145 H145 0.9500 .
C146 H14A 0.9800 .
C146 H14B 0.9800 .
C146 H14C 0.9800 .
C147 C149 1.56(2) .
C147 H14D 0.9900 .
C147 H14E 0.9900 .
C148 C150 1.48(2) .
C148 C151 1.486(19) .
C148 C152 1.671(16) .
C149 C151 1.62(2) .
C149 H14F 0.9900 .
C149 H14G 0.9900 .
C150 H15A 0.9800 .
C150 H15B 0.9800 .
C150 H15C 0.9800 .
C151 C185 1.49(2) .
C151 C153 1.500(17) .
C152 H15D 0.9800 .
C152 H15E 0.9800 .
C152 H15F 0.9800 .
C154 H15G 0.9900 .
C154 H15H 0.9900 .
C155 H15I 0.9900 .
C155 H15J 0.9900 .
C156 H150 0.9800 .
C156 H151 0.9800 .
C156 H152 0.9800 .
C157 H153 0.9800 .
C157 H154 0.9800 .
C157 H155 0.9800 .
C158 H156 0.9800 .
C158 H157 0.9800 .
C158 H158 0.9800 .
C159 H15P 0.9900 .
C159 H15Q 0.9900 .
C160 H16A 0.9800 .
C160 H16B 0.9800 .
C160 H16C 0.9800 .
C161 H16D 0.9800 .
C161 H16E 0.9800 .
C161 H16F 0.9800 .
C162 H16G 0.9800 .
C162 H16H 0.9800 .
C162 H16I 0.9800 .
C163 H16J 0.9800 .
C163 H16K 0.9800 .
C163 H16L 0.9800 .
C164 C167 1.518(15) .
C164 H16M 0.9900 .
C164 H16N 0.9900 .
C166 H160 0.9800 .
C166 H161 0.9800 .
C166 H162 0.9800 .
C167 H163 0.9900 .
C167 H164 0.9900 .
C168 H16P 0.9800 .
C168 H16Q 0.9800 .
C168 H16R 0.9800 .
C169 H16S 0.9800 .
C169 H16T 0.9800 .
C169 H16U 0.9800 .
C170 H17A 0.9800 .
C170 H17B 0.9800 .
C170 H17C 0.9800 .
C171 H17D 0.9800 .
C171 H17E 0.9800 .
C171 H17F 0.9800 .
C172 C173 1.557(19) .
C172 H17G 0.9900 .
C172 H17H 0.9900 .
C173 H17I 0.9900 .
C173 H17J 0.9900 .
C174 H174 0.9800 .
C174 H175 0.9800 .
C174 H170 0.9800 .
C175 H171 0.9900 .
C175 H176 0.9900 .
C176 H172 0.9800 .
C176 H17K 0.9800 .
C176 H17L 0.9800 .
C177 H17M 0.9800 .
C177 H173 0.9800 .
C177 H17O 0.9800 .
C179 H17P 0.9800 .
C179 H17Q 0.9800 .
C179 H17R 0.9800 .
C180 C182 1.42(3) .
C180 C181 1.51(3) .
C180 C188 1.678(17) .
C181 C184 1.47(2) .
C181 C192 1.58(3) .
C181 H181 1.0000 .
C182 H18A 0.9800 .
C182 H18B 0.9800 .
C182 H18C 0.9800 .
C185 H18D 0.9800 .
C185 H18E 0.9800 .
C185 H18F 0.9800 .
C188 H18G 0.9800 .
C188 H18H 0.9800 .
C188 H18I 0.9800 .
C190 C192 1.53(3) .
C190 H19A 0.9900 .
C190 H19B 0.9900 .
C192 H19C 0.9900 .
C192 H19D 0.9900 .
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
N1 H1N O2W 0.88 1.97 2.834(11) 168.8 1_656
N6 H6N O3W 0.88 1.95 2.799(11) 163.1 .
N8 H8N O30 0.88 1.95 2.825(11) 172.0 .
N11 H11N O1W 0.88 1.91 2.783(12) 170.2 .
N15 H15N O10 0.88 2.14 3.010(12) 171.0 1_454
N17 H17N O2 0.88 2.09 2.953(14) 166.4 2_756
O31 H31A O3 0.85 1.74 2.589(10) 178.4 1_455
O34 H34A O6 0.85(2) 1.76(5) 2.593(11) 165(16) 1_556
O35 H35A O18 0.85 1.73 2.574(10) 178.2 1_655
O37 H37A O17 0.86(2) 1.75(6) 2.567(11) 157(14) 1_556
O39 H39A O11 0.86(2) 1.91(13) 2.544(13) 129(14) 1_655
O41 H41A O28 0.85(2) 2.01(10) 2.603(10) 126(10) 1_455
O43 H43A O26 0.86(2) 2.00(10) 2.601(11) 126(11) 1_554
O46 H46D O23 0.85 1.74 2.589(11) 176.1 1_556
O47 H47A O15 0.85 1.80 2.655(12) 179.3 1_554
O50 H50A O16 0.85 1.98 2.831(11) 179.9 1_556
O52 H52A O25 0.85 1.95 2.797(11) 179.6 1_655
O53 H53A O16 0.85 1.96 2.810(11) 179.3 1_655
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
O25 Cd4 O1 C53 171.1(7) .
N16 Cd4 O1 C53 82.8(7) 2_645
N5 Cd4 O1 C53 -96.3(7) .
O7 Cd4 O1 C53 -11.1(8) .
O6 Cd4 O1 C53 -161.4(12) .
O2 Cd4 O1 C53 0.6(6) .
O25 Cd4 O2 C53 -14.5(8) .
O1 Cd4 O2 C53 -0.6(6) .
N16 Cd4 O2 C53 -99.3(7) 2_645
N5 Cd4 O2 C53 85.9(6) .
O7 Cd4 O2 C53 171.4(6) .
O6 Cd4 O2 C53 174.1(6) .
O15 Cd1 O3 C61 -172.4(6) .
N7 Cd1 O3 C61 93.8(6) .
N10 Cd1 O3 C61 -75.3(6) .
O13 Cd1 O3 C61 -151.4(8) .
O14 Cd1 O3 C61 10.4(6) .
O8 Cd1 O3 C61 -0.3(8) .
C60 Cd1 O3 C61 -12.9(16) .
N4 Cd6 O4 C56 -94.1(6) .
O16 Cd6 O4 C56 177.6(6) .
O9 Cd6 O4 C56 151.2(13) .
N12 Cd6 O4 C56 84.2(6) .
O5 Cd6 O4 C56 -4.7(5) .
O10 Cd6 O4 C56 -7.9(7) .
N4 Cd6 O5 C56 95.2(6) .
O16 Cd6 O5 C56 8.3(7) .
O9 Cd6 O5 C56 -168.7(5) .
N12 Cd6 O5 C56 -82.5(6) .
O4 Cd6 O5 C56 4.8(5) .
O10 Cd6 O5 C56 -177.5(6) .
O25 Cd4 O6 C57 176.8(6) .
O1 Cd4 O6 C57 149.3(13) .
N16 Cd4 O6 C57 -94.5(7) 2_645
N5 Cd4 O6 C57 83.6(6) .
O7 Cd4 O6 C57 -5.8(6) .
O2 Cd4 O6 C57 -9.1(8) .
O25 Cd4 O7 C57 9.6(7) .
O1 Cd4 O7 C57 -167.1(6) .
N16 Cd4 O7 C57 96.5(6) 2_645
N5 Cd4 O7 C57 -80.1(6) .
O6 Cd4 O7 C57 5.7(6) .
O2 Cd4 O7 C57 -176.5(6) .
O15 Cd1 O8 C60 -5.7(7) .
N7 Cd1 O8 C60 84.7(6) .
N10 Cd1 O8 C60 -99.1(6) .
O13 Cd1 O8 C60 -4.0(5) .
O3 Cd1 O8 C60 -174.1(5) .
O14 Cd1 O8 C60 177.3(6) .
C61 Cd1 O8 C60 -174.2(5) .
N4 Cd6 O9 C58 82.9(7) .
O16 Cd6 O9 C58 170.7(6) .
N12 Cd6 O9 C58 -96.2(6) .
O4 Cd6 O9 C58 -162.8(12) .
O5 Cd6 O9 C58 -11.3(8) .
O10 Cd6 O9 C58 -0.5(6) .
N4 Cd6 O10 C58 -97.1(6) .
O16 Cd6 O10 C58 -12.8(8) .
O9 Cd6 O10 C58 0.5(6) .
N12 Cd6 O10 C58 86.9(6) .
O4 Cd6 O10 C58 175.6(5) .
O5 Cd6 O10 C58 173.0(6) .
O24 Cd3 O11 C59 -178.6(6) .
N9 Cd3 O11 C59 84.3(6) .
N14 Cd3 O11 C59 -81.2(6) .
O22 Cd3 O11 C59 -3.0(8) .
O12 Cd3 O11 C59 2.1(5) .
O23 Cd3 O11 C59 -145.4(9) .
O24 Cd3 O12 C59 -3.3(8) .
N9 Cd3 O12 C59 -95.2(6) .
N14 Cd3 O12 C59 92.2(6) .
O22 Cd3 O12 C59 174.5(6) .
O11 Cd3 O12 C59 -2.2(6) .
O23 Cd3 O12 C59 165.0(5) .
O15 Cd1 O13 C60 -177.2(6) .
N7 Cd1 O13 C60 -80.8(6) .
N10 Cd1 O13 C60 86.9(6) .
O3 Cd1 O13 C60 162.0(8) .
O14 Cd1 O13 C60 6.1(8) .
O8 Cd1 O13 C60 4.0(5) .
C61 Cd1 O13 C60 40.8(14) .
O15 Cd1 O14 C61 -14.6(8) .
N7 Cd1 O14 C61 -114.8(6) .
N10 Cd1 O14 C61 77.4(6) .
O13 Cd1 O14 C61 160.9(6) .
O3 Cd1 O14 C61 -10.7(6) .
O8 Cd1 O14 C61 162.6(6) .
C60 Cd1 O14 C61 163.9(6) .
N3 Cd2 O17 C112 90.6(7) .
O19 Cd2 O17 C112 -176.2(7) .
N18 Cd2 O17 C112 -83.0(7) 2_746
O20 Cd2 O17 C112 -1.2(9) .
O21 Cd2 O17 C112 1.6(6) .
O18 Cd2 O17 C112 -159.0(9) .
N3 Cd2 O18 C100 -96.0(6) .
O19 Cd2 O18 C100 173.3(6) .
N18 Cd2 O18 C100 78.8(6) 2_746
O20 Cd2 O18 C100 -7.0(6) .
O17 Cd2 O18 C100 155.9(8) .
O21 Cd2 O18 C100 0.9(8) .
N3 Cd2 O20 C100 107.0(6) .
O19 Cd2 O20 C100 7.7(8) .
N18 Cd2 O20 C100 -80.6(6) 2_746
O17 Cd2 O20 C100 -165.5(6) .
O21 Cd2 O20 C100 -167.7(6) .
O18 Cd2 O20 C100 7.2(6) .
N3 Cd2 O21 C112 -87.2(7) .
O19 Cd2 O21 C112 1.7(8) .
N18 Cd2 O21 C112 93.3(7) 2_746
O20 Cd2 O21 C112 176.6(7) .
O17 Cd2 O21 C112 -1.6(6) .
O18 Cd2 O21 C112 170.3(6) .
O24 Cd3 O22 C81 10.9(7) .
N9 Cd3 O22 C81 110.4(6) .
N14 Cd3 O22 C81 -81.7(6) .
O11 Cd3 O22 C81 -162.9(6) .
O12 Cd3 O22 C81 -167.0(6) .
O23 Cd3 O22 C81 5.2(5) .
O24 Cd3 O23 C81 179.0(6) .
N9 Cd3 O23 C81 -85.5(6) .
N14 Cd3 O23 C81 80.6(6) .
O22 Cd3 O23 C81 -5.0(5) .
O11 Cd3 O23 C81 145.7(9) .
O12 Cd3 O23 C81 6.9(7) .
N13 Cd5 O26 C79 102.9(6) .
O29 Cd5 O26 C79 3.0(6) .
N2 Cd5 O26 C79 -86.0(6) .
O27 Cd5 O26 C79 -171.9(7) .
O28 Cd5 O26 C79 -142.2(15) .
O30 Cd5 O26 C79 17.9(7) .
N13 Cd5 O28 C127 -83.0(6) .
O29 Cd5 O28 C127 20.3(7) .
N2 Cd5 O28 C127 105.3(6) .
O27 Cd5 O28 C127 -169.2(6) .
O26 Cd5 O28 C127 161.4(14) .
O30 Cd5 O28 C127 -1.0(5) .
C79 Cd5 O28 C127 32.1(11) .
N13 Cd5 O29 C79 -92.3(7) .
N2 Cd5 O29 C79 85.7(7) .
O27 Cd5 O29 C79 3.9(8) .
O28 Cd5 O29 C79 170.5(6) .
O26 Cd5 O29 C79 -3.1(6) .
O30 Cd5 O29 C79 -172.5(7) .
N13 Cd5 O30 C127 93.9(6) .
O29 Cd5 O30 C127 -163.2(6) .
N2 Cd5 O30 C127 -77.0(6) .
O27 Cd5 O30 C127 21.1(8) .
O28 Cd5 O30 C127 1.0(5) .
O26 Cd5 O30 C127 -175.4(5) .
C79 Cd5 O30 C127 -166.8(6) .
N13 Cd5 N2 C8 175.5(15) .
O29 Cd5 N2 C8 7.6(8) .
O27 Cd5 N2 C8 142.6(8) .
O28 Cd5 N2 C8 -124.8(8) .
O26 Cd5 N2 C8 62.1(8) .
O30 Cd5 N2 C8 -73.5(8) .
C79 Cd5 N2 C8 34.6(8) .
N13 Cd5 N2 C7 8(2) .
O29 Cd5 N2 C7 -159.8(8) .
O27 Cd5 N2 C7 -24.8(7) .
O28 Cd5 N2 C7 67.8(7) .
O26 Cd5 N2 C7 -105.3(8) .
O30 Cd5 N2 C7 119.1(7) .
C79 Cd5 N2 C7 -132.8(8) .
O19 Cd2 N3 C9 156.2(8) .
N18 Cd2 N3 C9 -61(2) 2_746
O20 Cd2 N3 C9 22.0(8) .
O17 Cd2 N3 C9 -119.4(8) .
O21 Cd2 N3 C9 -65.1(8) .
O18 Cd2 N3 C9 75.6(8) .
O19 Cd2 N3 C10 -30.8(7) .
N18 Cd2 N3 C10 112(2) 2_746
O20 Cd2 N3 C10 -165.0(7) .
O17 Cd2 N3 C10 53.6(7) .
O21 Cd2 N3 C10 107.9(7) .
O18 Cd2 N3 C10 -111.4(7) .
O16 Cd6 N4 C62 83.1(12) .
O9 Cd6 N4 C62 168.2(12) .
N12 Cd6 N4 C62 -24(5) .
O4 Cd6 N4 C62 -1.5(12) .
O5 Cd6 N4 C62 -55.5(12) .
O10 Cd6 N4 C62 -138.2(12) .
O16 Cd6 N4 C65 -94.3(10) .
O9 Cd6 N4 C65 -9.2(11) .
N12 Cd6 N4 C65 159(4) .
O4 Cd6 N4 C65 -179.0(10) .
O5 Cd6 N4 C65 127.1(11) .
O10 Cd6 N4 C65 44.3(10) .
O25 Cd4 N5 C14 15.2(8) .
O1 Cd4 N5 C14 -69.5(8) .
N16 Cd4 N5 C14 119(3) 2_645
O7 Cd4 N5 C14 153.7(8) .
O6 Cd4 N5 C14 99.9(8) .
O2 Cd4 N5 C14 -122.7(8) .
O25 Cd4 N5 C15 -152.4(7) .
O1 Cd4 N5 C15 122.9(8) .
N16 Cd4 N5 C15 -49(4) 2_645
O7 Cd4 N5 C15 -13.9(7) .
O6 Cd4 N5 C15 -67.7(8) .
O2 Cd4 N5 C15 69.7(8) .
O15 Cd1 N7 C19 33.0(8) .
N10 Cd1 N7 C19 -121.6(14) .
O13 Cd1 N7 C19 -49.8(8) .
O3 Cd1 N7 C19 114.8(8) .
O14 Cd1 N7 C19 168.4(8) .
O8 Cd1 N7 C19 -104.4(8) .
C61 Cd1 N7 C19 143.4(8) .
C60 Cd1 N7 C19 -77.2(8) .
O15 Cd1 N7 C20 -150.6(8) .
N10 Cd1 N7 C20 54.8(16) .
O13 Cd1 N7 C20 126.6(8) .
O3 Cd1 N7 C20 -68.8(8) .
O14 Cd1 N7 C20 -15.2(8) .
O8 Cd1 N7 C20 72.1(8) .
C61 Cd1 N7 C20 -40.2(8) .
C60 Cd1 N7 C20 99.2(8) .
O24 Cd3 N9 C25 -34.5(9) .
N14 Cd3 N9 C25 133.1(12) .
O22 Cd3 N9 C25 -170.6(9) .
O11 Cd3 N9 C25 48.9(9) .
O12 Cd3 N9 C25 102.2(9) .
O23 Cd3 N9 C25 -119.0(9) .
O24 Cd3 N9 C23 154.8(8) .
N14 Cd3 N9 C23 -37.7(17) .
O22 Cd3 N9 C23 18.6(8) .
O11 Cd3 N9 C23 -121.8(8) .
O12 Cd3 N9 C23 -68.5(8) .
O23 Cd3 N9 C23 70.3(8) .
O15 Cd1 N10 C30 -168.5(10) .
N7 Cd1 N10 C30 -14.0(19) .
O13 Cd1 N10 C30 -85.0(10) .
O3 Cd1 N10 C30 111.4(10) .
O14 Cd1 N10 C30 57.0(10) .
O8 Cd1 N10 C30 -31.1(10) .
C61 Cd1 N10 C30 83.9(10) .
C60 Cd1 N10 C30 -57.7(10) .
O15 Cd1 N10 C29 28.4(8) .
N7 Cd1 N10 C29 -177.1(11) .
O13 Cd1 N10 C29 111.9(8) .
O3 Cd1 N10 C29 -51.7(8) .
O14 Cd1 N10 C29 -106.1(8) .
O8 Cd1 N10 C29 165.8(8) .
C61 Cd1 N10 C29 -79.2(8) .
C60 Cd1 N10 C29 139.2(8) .
N4 Cd6 N12 C37 121(4) .
O16 Cd6 N12 C37 14.7(8) .
O9 Cd6 N12 C37 -70.6(8) .
O4 Cd6 N12 C37 99.1(8) .
O5 Cd6 N12 C37 153.2(8) .
O10 Cd6 N12 C37 -124.4(8) .
N4 Cd6 N12 C36 -47(5) .
O16 Cd6 N12 C36 -152.9(8) .
O9 Cd6 N12 C36 121.8(8) .
O4 Cd6 N12 C36 -68.5(8) .
O5 Cd6 N12 C36 -14.5(8) .
O10 Cd6 N12 C36 68.0(8) .
O29 Cd5 N13 C41 174.9(8) .
N2 Cd5 N13 C41 7(2) .
O27 Cd5 N13 C41 40.2(8) .
O28 Cd5 N13 C41 -52.4(8) .
O26 Cd5 N13 C41 120.0(8) .
O30 Cd5 N13 C41 -105.2(8) .
C79 Cd5 N13 C41 147.4(8) .
O29 Cd5 N13 C40 -12.6(9) .
N2 Cd5 N13 C40 180(15) .
O27 Cd5 N13 C40 -147.4(8) .
O28 Cd5 N13 C40 120.1(8) .
O26 Cd5 N13 C40 -67.5(8) .
O30 Cd5 N13 C40 67.2(8) .
C79 Cd5 N13 C40 -40.2(9) .
O24 Cd3 N14 C48 -36.9(8) .
N9 Cd3 N14 C48 155.6(11) .
O22 Cd3 N14 C48 98.4(8) .
O11 Cd3 N14 C48 -120.6(8) .
O12 Cd3 N14 C48 -173.8(8) .
O23 Cd3 N14 C48 45.3(8) .
O24 Cd3 N14 C52 163.9(8) .
N9 Cd3 N14 C52 -3.6(17) .
O22 Cd3 N14 C52 -60.8(8) .
O11 Cd3 N14 C52 80.2(8) .
O12 Cd3 N14 C52 27.0(8) .
O23 Cd3 N14 C52 -113.9(8) .
C2 N1 C1 C3 29.1(18) .
C2 N1 C1 C4 -153.8(10) .
C1 N1 C2 C5 17.7(17) .
C1 N1 C2 C6 -161.4(10) .
N1 C1 C3 C8 174.8(10) .
C4 C1 C3 C8 -2.3(16) .
N1 C1 C4 C7 -174.1(10) .
C3 C1 C4 C7 3.2(15) .
N1 C2 C5 C10 -179.7(10) .
C6 C2 C5 C10 -0.5(15) .
C5 C2 C6 C9 0.9(14) .
N1 C2 C6 C9 -179.9(9) .
C8 N2 C7 C4 2.7(15) .
Cd5 N2 C7 C4 170.5(7) .
C1 C4 C7 N2 -3.5(16) .
C7 N2 C8 C3 -1.9(15) .
Cd5 N2 C8 C3 -169.4(8) .
C1 C3 C8 N2 1.7(17) .
C10 N3 C9 C6 2.4(15) .
Cd2 N3 C9 C6 175.4(8) .
C2 C6 C9 N3 -1.9(16) .
C9 N3 C10 C5 -2.0(15) .
Cd2 N3 C10 C5 -175.4(7) .
C2 C5 C10 N3 1.1(15) .
C16 N6 C11 C12 -12.7(18) .
C16 N6 C11 C13 171.6(10) .
C13 C11 C12 C15 -0.4(16) .
N6 C11 C12 C15 -176.2(10) .
C12 C11 C13 C14 0.2(16) .
N6 C11 C13 C14 176.2(10) .
C11 C13 C14 N5 0.7(18) .
C15 N5 C14 C13 -1.2(16) .
Cd4 N5 C14 C13 -169.3(8) .
C14 N5 C15 C12 1.0(15) .
Cd4 N5 C15 C12 169.4(8) .
C11 C12 C15 N5 -0.2(17) .
C11 N6 C16 C18 -32.3(17) .
C11 N6 C16 C17 154.9(11) .
N6 C16 C17 C20 179.1(10) .
C18 C16 C17 C20 5.7(16) .
N6 C16 C18 C19 -178.4(10) .
C17 C16 C18 C19 -5.3(16) .
C20 N7 C19 C18 0.9(16) .
Cd1 N7 C19 C18 177.4(8) .
C16 C18 C19 N7 2.2(17) .
C16 C17 C20 N7 -2.9(17) .
C19 N7 C20 C17 -0.5(15) .
Cd1 N7 C20 C17 -177.0(8) .
C26 N8 C22 C24 1(2) .
C26 N8 C22 C21 -174.4(11) .
C23 C21 C22 N8 178.4(11) .
C23 C21 C22 C24 2.2(16) .
C25 N9 C23 C21 0.8(17) .
Cd3 N9 C23 C21 172.4(9) .
C22 C21 C23 N9 -0.6(18) .
N8 C22 C24 C25 180.0(12) .
C21 C22 C24 C25 -4.3(17) .
C23 N9 C25 C24 -3.0(18) .
Cd3 N9 C25 C24 -174.1(10) .
C22 C24 C25 N9 5(2) .
C22 N8 C26 C28 171.9(12) .
C22 N8 C26 C27 -9(2) .
N8 C26 C27 C30 177.1(12) .
C28 C26 C27 C30 -3.8(18) .
N8 C26 C28 C29 -179.0(10) .
C27 C26 C28 C29 1.8(17) .
C30 N10 C29 C28 -0.4(17) .
Cd1 N10 C29 C28 163.6(9) .
C26 C28 C29 N10 0.3(18) .
C29 N10 C30 C27 -2(2) .
Cd1 N10 C30 C27 -165.9(11) .
C26 C27 C30 N10 4(2) .
C33 N11 C32 C39 152.5(10) .
C33 N11 C32 C38 -29.0(16) .
C32 N11 C33 C35 -15.4(17) .
C32 N11 C33 C34 168.4(10) .
C35 C33 C34 C37 0.2(15) .
N11 C33 C34 C37 176.8(9) .
N11 C33 C35 C36 -175.2(10) .
C34 C33 C35 C36 1.1(16) .
C37 N12 C36 C35 -1.0(17) .
Cd6 N12 C36 C35 167.3(9) .
C33 C35 C36 N12 -0.7(18) .
C36 N12 C37 C34 2.4(16) .
Cd6 N12 C37 C34 -165.6(8) .
C33 C34 C37 N12 -2.0(16) .
N11 C32 C38 C41 -177.9(10) .
C39 C32 C38 C41 0.6(15) .
N11 C32 C39 C40 -179.6(10) .
C38 C32 C39 C40 1.8(15) .
C41 N13 C40 C39 -1.5(16) .
Cd5 N13 C40 C39 -174.3(8) .
C32 C39 C40 N13 -1.5(17) .
C40 N13 C41 C38 4.3(16) .
Cd5 N13 C41 C38 177.1(8) .
C32 C38 C41 N13 -3.9(17) .
C44 C42 C43 C92 148.1(10) .
C44 C42 C43 C45 20.3(12) .
C43 C42 C44 C80 7.7(12) .
C92 C43 C45 C91 72.7(13) .
C42 C43 C45 C91 -162.3(10) .
C92 C43 C45 C46 -48.2(14) .
C42 C43 C45 C46 76.8(11) .
C92 C43 C45 C80 -164.3(10) .
C42 C43 C45 C80 -39.3(10) .
C52 N14 C48 C47 3.7(15) .
Cd3 N14 C48 C47 -156.4(8) .
C49 C47 C48 N14 -2.1(15) .
C50 N15 C49 C51 1.4(19) .
C50 N15 C49 C47 -178.5(11) .
C48 C47 C49 N15 179.9(9) .
C48 C47 C49 C51 -0.1(14) .
C49 N15 C50 C141 42(2) .
C49 N15 C50 C142 -134.9(13) .
N15 C49 C51 C52 -179.6(11) .
C47 C49 C51 C52 0.3(16) .
C49 C51 C52 N14 1.5(19) .
C48 N14 C52 C51 -3.3(17) .
Cd3 N14 C52 C51 157.7(10) .
Cd4 O2 C53 O1 1.0(10) .
Cd4 O2 C53 C54 -175.7(9) .
Cd4 O1 C53 O2 -1.0(11) .
Cd4 O1 C53 C54 175.8(8) .
O2 C53 C54 C55 -35.9(15) .
O1 C53 C54 C55 147.4(10) .
O2 C53 C54 C108 -159.6(11) .
O1 C53 C54 C108 23.7(14) .
C53 C54 C55 C88 -47.9(14) .
C108 C54 C55 C88 80.5(13) .
C53 C54 C55 C109 73.9(13) .
C108 C54 C55 C109 -157.8(11) .
C53 C54 C55 C89 -165.4(10) .
C108 C54 C55 C89 -37.1(12) .
Cd6 O5 C56 O4 -8.5(10) .
Cd6 O5 C56 C95 166.5(8) .
Cd6 O4 C56 O5 8.6(10) .
Cd6 O4 C56 C95 -166.5(8) .
Cd4 O6 C57 O7 10.2(10) .
Cd4 O6 C57 C93 -169.9(9) .
Cd4 O7 C57 O6 -10.2(10) .
Cd4 O7 C57 C93 169.9(9) .
Cd6 O10 C58 O9 -0.9(10) .
Cd6 O10 C58 C72 -176.8(9) .
Cd6 O9 C58 O10 0.9(11) .
Cd6 O9 C58 C72 176.9(8) .
Cd3 O12 C59 O11 4.0(10) .
Cd3 O12 C59 C135 -174.8(8) .
Cd3 O11 C59 O12 -4.0(10) .
Cd3 O11 C59 C135 174.8(8) .
Cd1 O8 C60 O13 7.0(9) .
Cd1 O8 C60 C80 -176.6(8) .
Cd1 O13 C60 O8 -7.3(10) .
Cd1 O13 C60 C80 176.1(7) .
O15 Cd1 C60 O8 175.9(5) .
N7 Cd1 C60 O8 -91.4(6) .
N10 Cd1 C60 O8 79.6(6) .
O13 Cd1 C60 O8 172.9(9) .
O3 Cd1 C60 O8 17.7(16) .
O14 Cd1 C60 O8 -3.0(6) .
C61 Cd1 C60 O8 8.3(8) .
O15 Cd1 C60 O13 3.0(6) .
N7 Cd1 C60 O13 95.7(6) .
N10 Cd1 C60 O13 -93.3(6) .
O3 Cd1 C60 O13 -155.2(11) .
O14 Cd1 C60 O13 -175.9(5) .
O8 Cd1 C60 O13 -172.9(9) .
C61 Cd1 C60 O13 -164.6(6) .
O15 Cd1 C60 C80 -34(7) .
N7 Cd1 C60 C80 58(7) .
N10 Cd1 C60 C80 -131(7) .
O13 Cd1 C60 C80 -37(7) .
O3 Cd1 C60 C80 167(7) .
O14 Cd1 C60 C80 147(7) .
O8 Cd1 C60 C80 150(8) .
C61 Cd1 C60 C80 158(7) .
Cd1 O14 C61 O3 19.3(11) .
Cd1 O14 C61 C120 -159.6(10) .
Cd1 O3 C61 O14 -19.4(11) .
Cd1 O3 C61 C120 159.6(8) .
O15 Cd1 C61 O14 169.1(6) .
N7 Cd1 C61 O14 68.5(6) .
N10 Cd1 C61 O14 -98.3(6) .
O13 Cd1 C61 O14 -50.9(14) .
O3 Cd1 C61 O14 161.2(10) .
O8 Cd1 C61 O14 -19.0(7) .
C60 Cd1 C61 O14 -23.1(9) .
O15 Cd1 C61 O3 7.9(7) .
N7 Cd1 C61 O3 -92.7(6) .
N10 Cd1 C61 O3 100.5(6) .
O13 Cd1 C61 O3 147.8(9) .
O14 Cd1 C61 O3 -161.2(10) .
O8 Cd1 C61 O3 179.8(5) .
C60 Cd1 C61 O3 175.7(5) .
O15 Cd1 C61 C120 -80(3) .
N7 Cd1 C61 C120 180(100) .
N10 Cd1 C61 C120 13(2) .
O13 Cd1 C61 C120 60(3) .
O3 Cd1 C61 C120 -88(3) .
O14 Cd1 C61 C120 111(3) .
O8 Cd1 C61 C120 92(2) .
C60 Cd1 C61 C120 88(3) .
C65 N4 C62 C63 -14(2) .
Cd6 N4 C62 C63 168.4(12) .
N4 C62 C63 C64 5(3) .
C62 C63 C64 N17 -175.4(16) .
C62 C63 C64 C145 6(3) .
C66 N17 C64 C63 -45(3) .
C66 N17 C64 C145 134.2(15) .
C62 N4 C65 C145 13(2) .
Cd6 N4 C65 C145 -169.0(12) .
C64 N17 C66 C144 -6(2) .
C64 N17 C66 C67 175.6(13) .
N17 C66 C67 C68 177.9(11) .
C144 C66 C67 C68 -1.0(17) .
C66 C67 C68 N18 0.3(17) .
C69 N18 C68 C67 3.1(16) .
Cd2 N18 C68 C67 -161.3(8) 2_756
C68 N18 C69 C144 -6.0(18) .
Cd2 N18 C69 C144 159.3(10) 2_756
C70 C71 C72 C58 75.6(13) .
C73 C71 C72 C58 -49.8(13) .
C74 C71 C72 C58 -162.3(10) .
C70 C71 C72 C111 -156.6(12) .
C73 C71 C72 C111 78.0(13) .
C74 C71 C72 C111 -34.5(12) .
O10 C58 C72 C71 -36.4(15) .
O9 C58 C72 C71 147.5(10) .
O10 C58 C72 C111 -161.2(11) .
O9 C58 C72 C111 22.8(15) .
C70 C71 C74 C77 161.6(12) .
C72 C71 C74 C77 42.8(12) .
C73 C71 C74 C77 -72.7(12) .
C70 C71 C74 C85 -76.2(14) .
C72 C71 C74 C85 164.9(11) .
C73 C71 C74 C85 49.4(13) .
C70 C71 C74 C146 39.6(16) .
C72 C71 C74 C146 -79.3(13) .
C73 C71 C74 C146 165.3(12) .
C85 C74 C77 C111 -158.7(12) .
C71 C74 C77 C111 -34.2(15) .
C146 C74 C77 C111 88.5(14) .
Cd5 O29 C79 O26 5.7(11) .
Cd5 O29 C79 C96 -169.5(9) .
Cd5 O26 C79 O29 -5.2(11) .
Cd5 O26 C79 C96 170.1(9) .
N13 Cd5 C79 O29 93.3(7) .
N2 Cd5 C79 O29 -92.9(7) .
O27 Cd5 C79 O29 -177.1(6) .
O28 Cd5 C79 O29 -19.5(12) .
O26 Cd5 C79 O29 174.6(11) .
O30 Cd5 C79 O29 7.9(7) .
N13 Cd5 C79 O26 -81.3(6) .
O29 Cd5 C79 O26 -174.6(11) .
N2 Cd5 C79 O26 92.5(6) .
O27 Cd5 C79 O26 8.4(7) .
O28 Cd5 C79 O26 165.9(6) .
O30 Cd5 C79 O26 -166.7(6) .
N13 Cd5 C79 C96 171(5) .
O29 Cd5 C79 C96 78(5) .
N2 Cd5 C79 C96 -15(5) .
O27 Cd5 C79 C96 -99(5) .
O28 Cd5 C79 C96 58(5) .
O26 Cd5 C79 C96 -108(5) .
O30 Cd5 C79 C96 86(5) .
O8 C60 C80 C44 152.0(9) .
O13 C60 C80 C44 -31.5(12) .
Cd1 C60 C80 C44 4(8) .
O8 C60 C80 C163 -87.2(11) .
O13 C60 C80 C163 89.2(11) .
Cd1 C60 C80 C163 125(7) .
O8 C60 C80 C45 36.4(12) .
O13 C60 C80 C45 -147.1(9) .
Cd1 C60 C80 C45 -112(7) .
C42 C44 C80 C60 -153.7(9) .
C42 C44 C80 C163 89.0(11) .
C42 C44 C80 C45 -31.8(11) .
C91 C45 C80 C60 -72.4(11) .
C43 C45 C80 C60 165.9(8) .
C46 C45 C80 C60 49.5(11) .
C91 C45 C80 C44 165.2(9) .
C43 C45 C80 C44 43.6(9) .
C46 C45 C80 C44 -72.8(10) .
C91 C45 C80 C163 46.3(12) .
C43 C45 C80 C163 -75.4(10) .
C46 C45 C80 C163 168.2(9) .
Cd3 O22 C81 O23 -9.6(10) .
Cd3 O22 C81 C82 164.8(8) .
Cd3 O23 C81 O22 9.1(9) .
Cd3 O23 C81 C82 -165.5(8) .
O22 C81 C82 C117 158.8(10) .
O23 C81 C82 C117 -26.6(13) .
O22 C81 C82 C160 -78.4(12) .
O23 C81 C82 C160 96.2(12) .
O22 C81 C82 C83 40.8(13) .
O23 C81 C82 C83 -144.6(9) .
C117 C82 C83 C84 165.6(12) .
C81 C82 C83 C84 -70.9(13) .
C160 C82 C83 C84 44.3(14) .
C117 C82 C83 C94 -71.7(12) .
C81 C82 C83 C94 51.8(12) .
C160 C82 C83 C94 167.1(10) .
C117 C82 C83 C118 42.4(11) .
C81 C82 C83 C118 165.9(9) .
C160 C82 C83 C118 -78.9(11) .
C77 C74 C85 O53 -16.3(17) .
C71 C74 C85 O53 -135.6(13) .
C146 C74 C85 O53 102.4(16) .
C77 C74 C85 O54 162.2(12) .
C71 C74 C85 O54 42.9(16) .
C146 C74 C85 O54 -79.1(15) .
C88 C55 C89 C90 44.9(15) .
C109 C55 C89 C90 -80.5(14) .
C54 C55 C89 C90 161.3(10) .
C88 C55 C89 C177 168.1(12) .
C109 C55 C89 C177 42.8(16) .
C54 C55 C89 C177 -75.4(14) .
C88 C55 C89 C99 -73.4(12) .
C109 C55 C89 C99 161.3(11) .
C54 C55 C89 C99 43.1(11) .
C177 C89 C90 O33 98.8(17) .
C99 C89 C90 O33 -18.8(18) .
C55 C89 C90 O33 -132.7(14) .
C177 C89 C90 O34 -78.9(15) .
C99 C89 C90 O34 163.5(12) .
C55 C89 C90 O34 49.6(16) .
C45 C43 C92 O32 128.2(13) .
C42 C43 C92 O32 7.1(17) .
C45 C43 C92 O31 -54.4(14) .
C42 C43 C92 O31 -175.4(9) .
O6 C57 C93 C179 111.4(15) .
O7 C57 C93 C179 -68.7(16) .
O6 C57 C93 C180 -122.8(14) .
O7 C57 C93 C180 57.1(18) .
O6 C57 C93 C190 -33.9(16) .
O7 C57 C93 C190 145.9(13) .
O5 C56 C95 C148 78.3(14) .
O4 C56 C95 C148 -106.6(13) .
O5 C56 C95 C147 -34.8(15) .
O4 C56 C95 C147 140.3(11) .
O29 C79 C96 C110 -147.8(12) .
O26 C79 C96 C110 36.9(15) .
Cd5 C79 C96 C110 140(5) .
O29 C79 C96 C97 -21.5(16) .
O26 C79 C96 C97 163.2(9) .
Cd5 C79 C96 C97 -94(5) .
C110 C96 C97 C125 -156.4(10) .
C79 C96 C97 C125 75.1(12) .
C110 C96 C97 C126 80.7(12) .
C79 C96 C97 C126 -47.9(12) .
C110 C96 C97 C98 -34.0(11) .
C79 C96 C97 C98 -162.5(9) .
C125 C97 C98 C123 -78.9(12) .
C96 C97 C98 C123 161.2(9) .
C126 C97 C98 C123 45.8(12) .
C125 C97 C98 C124 41.6(13) .
C96 C97 C98 C124 -78.4(11) .
C126 C97 C98 C124 166.2(9) .
C125 C97 C98 C154 159.8(10) .
C96 C97 C98 C154 39.8(11) .
C126 C97 C98 C154 -75.5(11) .
C90 C89 C99 C108 -155.3(12) .
C177 C89 C99 C108 89.5(14) .
C55 C89 C99 C108 -33.4(14) .
Cd2 O20 C100 O18 -12.9(10) .
Cd2 O20 C100 C101 160.2(9) .
Cd2 O18 C100 O20 12.5(10) .
Cd2 O18 C100 C101 -160.9(8) .
O20 C100 C101 C176 -88.9(14) .
O18 C100 C101 C176 84.3(13) .
O20 C100 C101 C102 149.3(11) .
O18 C100 C101 C102 -37.5(14) .
O20 C100 C101 C103 34.5(15) .
O18 C100 C101 C103 -152.3(9) .
C100 C101 C102 C175 -152.9(13) .
C176 C101 C102 C175 86.0(15) .
C103 C101 C102 C175 -30.3(15) .
C100 C101 C103 C106 47.3(13) .
C176 C101 C103 C106 169.2(11) .
C102 C101 C103 C106 -75.6(12) .
C100 C101 C103 C105 166.3(10) .
C176 C101 C103 C105 -71.8(12) .
C102 C101 C103 C105 43.4(11) .
C100 C101 C103 C104 -79.0(13) .
C176 C101 C103 C104 42.9(15) .
C102 C101 C103 C104 158.1(11) .
C106 C103 C105 C107 -46.3(15) .
C104 C103 C105 C107 78.0(15) .
C101 C103 C105 C107 -164.4(11) .
C106 C103 C105 C175 77.1(14) .
C104 C103 C105 C175 -158.6(13) .
C101 C103 C105 C175 -41.0(13) .
C103 C105 C107 O38 105.4(16) .
C175 C105 C107 O38 -13(2) .
C103 C105 C107 O37 -69.2(16) .
C175 C105 C107 O37 172.1(13) .
C53 C54 C108 C99 146.5(11) .
C55 C54 C108 C99 16.4(15) .
C89 C99 C108 C54 10.7(16) .
C79 C96 C110 C154 145.8(12) .
C97 C96 C110 C154 14.6(15) .
C74 C77 C111 C72 11.8(18) .
C71 C72 C111 C77 15.1(17) .
C58 C72 C111 C77 145.3(13) .
Cd2 O17 C112 O21 -2.9(12) .
Cd2 O17 C112 C113 177.3(10) .
Cd2 O21 C112 O17 2.9(12) .
Cd2 O21 C112 C113 -177.3(10) .
O17 C112 C113 C174 -38.4(17) .
O21 C112 C113 C174 141.8(13) .
O17 C112 C113 C172 -159.4(14) .
O21 C112 C113 C172 20.8(18) .
O17 C112 C113 C114 87.1(14) .
O21 C112 C113 C114 -92.7(14) .
C174 C113 C114 C171 165.6(12) .
C112 C113 C114 C171 41.5(16) .
C172 C113 C114 C171 -78.9(14) .
C174 C113 C114 C115 -71.2(13) .
C112 C113 C114 C115 164.7(11) .
C172 C113 C114 C115 44.4(13) .
C174 C113 C114 C170 45.7(15) .
C112 C113 C114 C170 -78.5(15) .
C172 C113 C114 C170 161.2(13) .
C171 C114 C115 C173 86.1(15) .
C170 C114 C115 C173 -149.8(13) .
C113 C114 C115 C173 -31.9(13) .
C171 C114 C115 C116 -40.6(15) .
C170 C114 C115 C116 83.6(14) .
C113 C114 C115 C116 -158.5(9) .
C173 C115 C116 O36 144.8(13) .
C114 C115 C116 O36 -92.8(14) .
C173 C115 C116 O35 -35.5(15) .
C114 C115 C116 O35 86.9(12) .
C81 C82 C117 C159 -155.3(11) .
C160 C82 C117 C159 86.9(13) .
C83 C82 C117 C159 -32.9(14) .
C84 C83 C118 C119 70.0(14) .
C94 C83 C118 C119 -50.7(13) .
C82 C83 C118 C119 -165.0(10) .
C84 C83 C118 C159 -161.1(13) .
C94 C83 C118 C159 78.1(13) .
C82 C83 C118 C159 -36.1(13) .
C159 C118 C119 O40 -14(2) .
C83 C118 C119 O40 110.9(14) .
C159 C118 C119 O39 170.8(14) .
C83 C118 C119 O39 -64.5(16) .
O14 C61 C120 C164 -145.9(11) .
O3 C61 C120 C164 35.1(15) .
Cd1 C61 C120 C164 113(2) .
O14 C61 C120 C121 -16.5(16) .
O3 C61 C120 C121 164.6(10) .
Cd1 C61 C120 C121 -117(2) .
C164 C120 C121 C168 -159.9(11) .
C61 C120 C121 C168 66.6(14) .
C164 C120 C121 C169 74.4(12) .
C61 C120 C121 C169 -59.1(12) .
C164 C120 C121 C122 -38.3(12) .
C61 C120 C121 C122 -171.8(10) .
C168 C121 C122 C165 -77.6(14) .
C169 C121 C122 C165 47.0(14) .
C120 C121 C122 C165 158.9(11) .
C168 C121 C122 C167 162.0(11) .
C169 C121 C122 C167 -73.4(12) .
C120 C121 C122 C167 38.5(12) .
C168 C121 C122 C166 41.7(14) .
C169 C121 C122 C166 166.3(11) .
C120 C121 C122 C166 -81.8(12) .
C124 C98 C123 O42 117.1(13) .
C154 C98 C123 O42 -3.2(17) .
C97 C98 C123 O42 -117.6(13) .
C124 C98 C123 O41 -61.1(12) .
C154 C98 C123 O41 178.6(10) .
C97 C98 C123 O41 64.2(12) .
Cd5 O30 C127 O28 -1.8(10) .
Cd5 O30 C127 C128 175.7(8) .
Cd5 O28 C127 O30 1.9(10) .
Cd5 O28 C127 C128 -175.7(7) .
O30 C127 C128 C130 -15.8(13) .
O28 C127 C128 C130 161.7(9) .
O30 C127 C128 C129 104.1(12) .
O28 C127 C128 C129 -78.4(12) .
C127 C128 C129 C161 -50.5(13) .
C130 C128 C129 C161 74.9(11) .
C127 C128 C129 C132 72.3(12) .
C130 C128 C129 C132 -162.3(9) .
C127 C128 C129 C131 -168.4(9) .
C130 C128 C129 C131 -43.0(10) .
C127 C128 C130 C133 173.8(8) .
C129 C128 C130 C133 46.5(10) .
C161 C129 C131 C134 28.7(13) .
C128 C129 C131 C134 146.4(10) .
C132 C129 C131 C134 -95.8(11) .
C161 C129 C131 C133 -94.2(11) .
C128 C129 C131 C133 23.5(11) .
C132 C129 C131 C133 141.3(10) .
C161 C129 C131 C162 146.3(10) .
C128 C129 C131 C162 -96.0(11) .
C132 C129 C131 C162 21.8(14) .
C128 C130 C133 C131 -31.2(12) .
C134 C131 C133 C130 -115.6(11) .
C162 C131 C133 C130 125.7(10) .
C129 C131 C133 C130 4.8(13) .
C133 C131 C134 O44 -155.4(13) .
C162 C131 C134 O44 -34.4(17) .
C129 C131 C134 O44 86.9(15) .
C133 C131 C134 O43 24.6(14) .
C162 C131 C134 O43 145.6(11) .
C129 C131 C134 O43 -93.1(12) .
O12 C59 C135 C158 126.7(13) .
O11 C59 C135 C158 -52.1(15) .
O12 C59 C135 C136 -97.5(13) .
O11 C59 C135 C136 83.6(13) .
O12 C59 C135 C155 12.9(15) .
O11 C59 C135 C155 -166.0(11) .
C158 C135 C136 C156 166.6(14) .
C59 C135 C136 C156 34.3(17) .
C155 C135 C136 C156 -83.1(14) .
C158 C135 C136 C137 -66.1(15) .
C59 C135 C136 C137 161.6(10) .
C155 C135 C136 C137 44.2(12) .
C158 C135 C136 C157 50.3(16) .
C59 C135 C136 C157 -82.0(14) .
C155 C135 C136 C157 160.6(12) .
C156 C136 C137 C139 99.3(14) .
C135 C136 C137 C139 -27.0(13) .
C157 C136 C137 C139 -141.9(12) .
C156 C136 C137 C138 -30.9(16) .
C135 C136 C137 C138 -157.2(10) .
C157 C136 C137 C138 87.9(13) .
C139 C137 C138 O45 131.6(12) .
C136 C137 C138 O45 -102.7(13) .
C139 C137 C138 O46 -41.3(14) .
C136 C137 C138 O46 84.4(12) .
C138 C137 C139 C155 126.6(12) .
C136 C137 C139 C155 -3.0(15) .
C143 N16 C140 C141 7(2) .
Cd4 N16 C140 C141 -177.6(10) 2_655
C142 C50 C141 C140 -5(2) .
N15 C50 C141 C140 178.5(13) .
N16 C140 C141 C50 -2(3) .
C141 C50 C142 C143 6(2) .
N15 C50 C142 C143 -176.8(13) .
C50 C142 C143 N16 -1(2) .
C140 N16 C143 C142 -5(2) .
Cd4 N16 C143 C142 178.4(11) 2_655
N17 C66 C144 C69 179.5(12) .
C67 C66 C144 C69 -1.6(18) .
N18 C69 C144 C66 5(2) .
N4 C65 C145 C64 -3(2) .
C63 C64 C145 C65 -6(3) .
N17 C64 C145 C65 174.9(15) .
C56 C95 C147 C149 141.4(12) .
C148 C95 C147 C149 18.2(16) .
C56 C95 C148 C150 -27.7(19) .
C147 C95 C148 C150 92.7(15) .
C56 C95 C148 C151 -168.7(11) .
C147 C95 C148 C151 -48.4(15) .
C56 C95 C148 C152 85.7(15) .
C147 C95 C148 C152 -153.9(13) .
C95 C147 C149 C151 11.9(18) .
C150 C148 C151 C185 161.6(15) .
C95 C148 C151 C185 -57.3(18) .
C152 C148 C151 C185 41(2) .
C150 C148 C151 C153 31.7(18) .
C95 C148 C151 C153 172.8(12) .
C152 C148 C151 C153 -89(2) .
C150 C148 C151 C149 -88.9(15) .
C95 C148 C151 C149 52.3(15) .
C152 C148 C151 C149 150.6(19) .
C147 C149 C151 C148 -36.7(16) .
C147 C149 C151 C185 79.4(17) .
C147 C149 C151 C153 -155.3(13) .
C148 C151 C153 O50 91.2(16) .
C185 C151 C153 O50 -40(2) .
C149 C151 C153 O50 -163.7(13) .
C148 C151 C153 O51 -92.1(14) .
C185 C151 C153 O51 136.2(14) .
C149 C151 C153 O51 12.9(16) .
C96 C110 C154 C98 12.4(16) .
C123 C98 C154 C110 -153.3(11) .
C124 C98 C154 C110 88.4(13) .
C97 C98 C154 C110 -33.4(14) .
C158 C135 C155 C139 76.4(14) .
C59 C135 C155 C139 -166.3(10) .
C136 C135 C155 C139 -44.2(13) .
C137 C139 C155 C135 29.7(15) .
C119 C118 C159 C117 146.4(12) .
C83 C118 C159 C117 17.4(17) .
C82 C117 C159 C118 10.1(17) .
C61 C120 C164 C167 157.2(11) .
C121 C120 C164 C167 23.2(15) .
C167 C122 C165 O47 0(2) .
C166 C122 C165 O47 121.4(17) .
C121 C122 C165 O47 -115.5(16) .
C167 C122 C165 O48 174.2(14) .
C166 C122 C165 O48 -64.7(17) .
C121 C122 C165 O48 58.4(19) .
C120 C164 C167 C122 2.7(17) .
C165 C122 C167 C164 -147.7(13) .
C166 C122 C167 C164 94.3(14) .
C121 C122 C167 C164 -26.8(16) .
C174 C113 C172 C173 76.5(17) .
C112 C113 C172 C173 -162.7(12) .
C114 C113 C172 C173 -40.8(16) .
C116 C115 C173 C172 131.3(13) .
C114 C115 C173 C172 6.9(16) .
C113 C172 C173 C115 22.0(18) .
C101 C102 C175 C105 5.5(19) .
C107 C105 C175 C102 148.7(14) .
C103 C105 C175 C102 22.9(18) .
C179 C93 C180 C182 135(2) .
C57 C93 C180 C182 10(3) .
C190 C93 C180 C182 -102(2) .
C179 C93 C180 C181 -53(2) .
C57 C93 C180 C181 -177.3(16) .
C190 C93 C180 C181 71.1(19) .
C179 C93 C180 C188 34(2) .
C57 C93 C180 C188 -90.4(18) .
C190 C93 C180 C188 158.0(17) .
C182 C180 C181 C184 3(3) .
C93 C180 C181 C184 -169.9(17) .
C188 C180 C181 C184 97(2) .
C182 C180 C181 C192 112(2) .
C93 C180 C181 C192 -61(2) .
C188 C180 C181 C192 -154.2(19) .
C180 C181 C184 O52 105(2) .
C192 C181 C184 O52 5(3) .
C180 C181 C184 O49 -82(2) .
C192 C181 C184 O49 178.6(15) .
C179 C93 C190 C192 55(2) .
C180 C93 C190 C192 -52.7(19) .
C57 C93 C190 C192 -166.6(15) .
C93 C190 C192 C181 27(2) .
C184 C181 C192 C190 127(2) .
C180 C181 C192 C190 12(3) .
