# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_q4-diol_sq_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1525865'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_audit_creation_date             2017-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H53.25 N8 O16.25'
_chemical_formula_sum            'C56.50 H55.25 N8 O17.25'
_chemical_formula_weight         1122.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0140 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4720(15)
_cell_length_b                   20.571(4)
_cell_length_c                   24.604(5)
_cell_angle_alpha                69.40(3)
_cell_angle_beta                 84.50(3)
_cell_angle_gamma                85.66(3)
_cell_volume                     3520.0(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.070
_cell_measurement_theta_min      24.070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28541
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        24.070
_diffrn_reflns_theta_max         24.070
_diffrn_reflns_theta_min         0.967
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'ADSC Quantum Q315r'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77492
_diffrn_source                   'ESRF ID29'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5206
_reflns_number_total             7913
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (W. Kabsch, 2010)'
_computing_data_collection       ?
_computing_data_reduction        'XDS (W. Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.491
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.643
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         7913
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.1630
_refine_ls_R_factor_gt           0.1300
_refine_ls_restrained_S_all      1.661
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3808
_refine_ls_wR_factor_ref         0.4082
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C53-C3
 1.54 with sigma of 0.02
 C38-C35
 1.54 with sigma of 0.02
 C36-C35
 1.54 with sigma of 0.02
 C01W-C01R
 1.54 with sigma of 0.02
 C35-C34
 1.54 with sigma of 0.02
 C53-C52
 1.54 with sigma of 0.02
 C21-C20
 1.54 with sigma of 0.02
 O17-C3
 1.24 with sigma of 0.02
 O01H-C01U = O020-C01X
 1.24 with sigma of 0.02
 O37-C36
 1.24 with sigma of 0.02
 O2AA-C38
 1.24 with sigma of 0.02
 O2BA-C54
 1.24 with sigma of 0.02
 C54-C53
 1.54 with sigma of 0.02
 C01W-C01U
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C52, C53, C54, C3, O17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O01H, C01U, C01W, C01X, O020
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, O8, C50, C38B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim O37 \\sim C38: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O01H \\sim C01U \\sim C01W \\sim C01X \\sim O020: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
O56 \\sim C55 \\sim C21 \\sim C22 \\sim O23: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(O23) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(O56) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C35) \\sim Ueq, : with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C52) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 O2BA, C54, H3C, O17, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C55, O56, C20, C21, O23, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C52, C53, C54, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, C54, C3, O17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O17, C3, C53, C54, O2BA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C54(0.5) H54A(0.5) H54B(0.5) O56(0.5) H56(0.5) O37(0.5) H37(0.5)
 C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5)
 C3(0.5) H3A(0.5) H3C(0.5) O17(0.5) H17(0.5) O2AA(0.5) H2AA(0.5) O2BA(0.25)
 H2BA(0.25)
7.a Ternary CH refined with riding coordinates:
 C53(H53), C01W(H01W), C21(H21)
7.b Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B), C01R(H01A,H01B), C01U(H01C,
 H01D), C01X(H01E,H01F), C20(H20A,H20B), C22(H22A,H22B), C34(H34A,H34B),
 C36(H36A,H36B), C38(H38A,H38B), C3(H3A,H3C)
7.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C2B(H2B), C3B(H3B), C4B(H4B), N5(H5), N7(H7), C9B(H9B), C13B(H13B),
 C12B(H12B), C14B(H14B), C19B(H19B), C22B(H22C), C23B(H23B), C24B(H24B),
 C29B(H29B), C32B(H32B), C33B(H33B), C34B(H34C), C39B(H39B)
7.d Tetrahedral OH refined with riding coordinates:
 O56(H56), O01H(H01H), O020(H020), O23(H23), O37(H37), O17(H17), O2AA(H2AA),
 O2BA(H2BA)
7.e Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.0569(9) 0.3458(3) 0.8651(3) 0.107(2) Uani 1 1 d . . . . .
N1 N -0.0267(9) 0.3176(3) 0.6260(3) 0.0619(16) Uani 1 1 d . . . . .
C6B C -0.0016(9) 0.3134(3) 0.7295(3) 0.0587(18) Uani 1 1 d . . . . .
O002 O 0.0923(7) 0.2742(3) 0.6292(2) 0.0687(14) Uani 1 1 d . . . . .
C1B C -0.0543(9) 0.3492(3) 0.6700(3) 0.0592(18) Uani 1 1 d . . . . .
O2 O 0.2336(6) 0.1124(2) 0.8648(2) 0.0702(14) Uani 1 1 d . . . . .
N7B N 0.0821(7) 0.2508(3) 0.7440(2) 0.0535(14) Uani 1 1 d . . . . .
N3 N 0.2847(7) 0.1359(3) 0.7664(2) 0.0535(14) Uani 1 1 d . . . . .
H3 H 0.271434 0.169117 0.733760 0.064 Uiso 1 1 calc R . . . .
C52 C -0.026(2) 0.3108(7) 0.9238(5) 0.168(6) Uani 1 1 d D U . . .
H52A H 0.097778 0.293081 0.927193 0.202 Uiso 1 1 calc R . . . .
H52B H -0.103913 0.271834 0.940150 0.202 Uiso 1 1 calc R . . . .
C53 C -0.066(3) 0.3625(11) 0.9574(10) 0.247(9) Uiso 1 1 d D U . . .
H53 H -0.015489 0.408435 0.939505 0.296 Uiso 1 1 calc R . . . .
C54 C -0.265(3) 0.3594(15) 0.9588(13) 0.166(10) Uiso 0.5 1 d D U P . .
H54A H -0.296166 0.384666 0.985334 0.199 Uiso 0.5 1 calc R . P . .
H54B H -0.280520 0.394365 0.920780 0.199 Uiso 0.5 1 calc R . P . .
C55 C 0.845(3) -0.1088(9) 0.5227(8) 0.193(7) Uani 1 1 d . U . . .
H55A H 0.835362 -0.155134 0.521840 0.231 Uiso 1 1 calc R . . . .
H55B H 0.776641 -0.076430 0.492096 0.231 Uiso 1 1 calc R . . . .
O56 O 1.000(4) -0.0938(16) 0.5146(8) 0.212(11) Uani 0.5 1 d . U P . .
H56 H 1.060392 -0.121957 0.502885 0.318 Uiso 0.5 1 calc R . P . .
C2B C -0.1358(10) 0.4136(4) 0.6551(4) 0.073(2) Uani 1 1 d . . . . .
H2B H -0.169408 0.435562 0.617317 0.087 Uiso 1 1 calc R . . . .
O3 O 0.6367(8) -0.0358(3) 0.6311(3) 0.0917(17) Uani 1 1 d . . . . .
O4 O 0.4509(8) 0.2192(2) 0.5096(2) 0.0867(17) Uani 1 1 d . . . . .
C3B C -0.1699(12) 0.4473(4) 0.6951(4) 0.087(2) Uani 1 1 d . . . . .
H3B H -0.220877 0.492277 0.683355 0.104 Uiso 1 1 calc R . . . .
N17B N 0.4165(7) 0.1407(3) 0.6608(2) 0.0540(14) Uani 1 1 d . . . . .
O5 O 0.2334(7) 0.5521(2) 0.5784(2) 0.0801(15) Uani 1 1 d . . . . .
C4B C -0.1295(11) 0.4151(4) 0.7513(4) 0.077(2) Uani 1 1 d . . . . .
H4B H -0.155623 0.437687 0.778019 0.092 Uiso 1 1 calc R . . . .
N5 N 0.4567(7) 0.2664(2) 0.5797(2) 0.0523(14) Uani 1 1 d . . . . .
H5 H 0.490222 0.256176 0.614310 0.063 Uiso 1 1 calc R . . . .
N27B N 0.4312(7) 0.3479(3) 0.6435(2) 0.0535(14) Uani 1 1 d . . . . .
O5AA O 0.4058(7) 0.3778(3) 0.7769(2) 0.0748(14) Uani 1 1 d . . . . .
C5B C -0.0499(10) 0.3491(4) 0.7687(3) 0.067(2) Uani 1 1 d . . . . .
N7 N 0.5347(7) 0.2895(3) 0.7498(2) 0.0563(14) Uani 1 1 d . . . . .
H7 H 0.559011 0.278186 0.719329 0.068 Uiso 1 1 calc R . . . .
C10B C -0.0041(11) 0.3119(4) 0.8282(3) 0.077(2) Uani 1 1 d . . . . .
O7 O 0.8471(7) 0.0094(3) 0.8879(2) 0.0799(16) Uani 1 1 d . . . . .
N37B N 0.7306(7) 0.1790(3) 0.7414(2) 0.0515(14) Uani 1 1 d . . . . .
O8 O 0.9895(7) 0.0790(3) 0.6720(2) 0.0785(15) Uani 1 1 d . U . . .
C9B C 0.0735(9) 0.2467(4) 0.8425(3) 0.0633(19) Uani 1 1 d . . . . .
H9B H 0.095549 0.220603 0.880845 0.076 Uiso 1 1 calc R . . . .
O00A O -0.1279(7) 0.3381(3) 0.5869(2) 0.0800(15) Uani 1 1 d . . . . .
O9 O 0.8326(6) 0.1777(2) 0.6337(2) 0.0639(13) Uani 1 1 d . . . . .
C8B C 0.1175(9) 0.2209(3) 0.7991(3) 0.0584(18) Uani 1 1 d . . . . .
C10 C 0.2185(9) 0.1500(4) 0.8135(3) 0.0604(19) Uani 1 1 d . . . . .
C11B C 0.3723(9) 0.0753(3) 0.7620(3) 0.0581(18) Uani 1 1 d . . . . .
C13B C 0.4811(10) -0.0431(4) 0.7996(4) 0.073(2) Uani 1 1 d . . . . .
H13B H 0.497303 -0.083646 0.831347 0.088 Uiso 1 1 calc R . . . .
C12B C 0.4033(10) 0.0142(4) 0.8086(3) 0.069(2) Uani 1 1 d . . . . .
H12B H 0.370163 0.012784 0.846402 0.083 Uiso 1 1 calc R . . . .
C14B C 0.5365(11) -0.0426(4) 0.7447(3) 0.074(2) Uani 1 1 d . . . . .
H14B H 0.591288 -0.082241 0.739298 0.089 Uiso 1 1 calc R . . . .
C16B C 0.4366(8) 0.0782(3) 0.7049(3) 0.0519(17) Uani 1 1 d . . . . .
C15B C 0.5099(10) 0.0182(4) 0.6966(3) 0.066(2) Uani 1 1 d . . . . .
C20B C 0.5649(10) 0.0233(4) 0.6374(4) 0.072(2) Uani 1 1 d . . . . .
C19B C 0.5459(9) 0.0864(4) 0.5931(4) 0.067(2) Uani 1 1 d . . . . .
H19B H 0.579925 0.091142 0.554583 0.081 Uiso 1 1 calc R . . . .
C18B C 0.4731(10) 0.1432(4) 0.6083(3) 0.064(2) Uani 1 1 d . . . . .
O01H O 1.2366(12) -0.0986(4) 0.9507(3) 0.165(4) Uani 1 1 d D U . . .
H01H H 1.245873 -0.065893 0.919756 0.247 Uiso 1 1 calc R . . . .
C01R C 0.9330(13) -0.0518(5) 0.8819(4) 0.105(3) Uani 1 1 d D . . . .
H01A H 1.057211 -0.042960 0.867205 0.126 Uiso 1 1 calc R . . . .
H01B H 0.873579 -0.064477 0.853969 0.126 Uiso 1 1 calc R . . . .
C01U C 1.0605(19) -0.1029(8) 0.9723(6) 0.208(8) Uani 1 1 d D U . . .
H01C H 1.027709 -0.061118 0.981289 0.250 Uiso 1 1 calc R . . . .
H01D H 1.054728 -0.141608 1.008891 0.250 Uiso 1 1 calc R . . . .
C01W C 0.9274(15) -0.1111(6) 0.9394(4) 0.142(4) Uani 1 1 d D U . . .
H01W H 0.976193 -0.150517 0.928211 0.170 Uiso 1 1 calc R . . . .
C01X C 0.7528(16) -0.1333(6) 0.9662(5) 0.140(4) Uani 1 1 d D U . . .
H01E H 0.761167 -0.161754 1.006869 0.168 Uiso 1 1 calc R . . . .
H01F H 0.671883 -0.093451 0.963987 0.168 Uiso 1 1 calc R . . . .
O020 O 0.694(2) -0.1696(6) 0.9376(5) 0.282(8) Uani 1 1 d D U . . .
H020 H 0.703649 -0.211132 0.956740 0.423 Uiso 1 1 calc R . . . .
C20 C 0.6917(15) -0.0342(4) 0.5728(5) 0.111(3) Uani 1 1 d D U . . .
H20A H 0.780677 0.000444 0.554538 0.133 Uiso 1 1 calc R . . . .
H20B H 0.589227 -0.023249 0.549245 0.133 Uiso 1 1 calc R . . . .
C21 C 0.771(2) -0.1061(6) 0.5796(6) 0.172(5) Uani 1 1 d D U . . .
H21 H 0.866927 -0.117925 0.606427 0.206 Uiso 1 1 calc R . . . .
O23 O 0.485(2) -0.1441(6) 0.5645(5) 0.235(6) Uani 1 1 d . U . . .
H23 H 0.461868 -0.179095 0.558234 0.353 Uiso 1 1 calc R . . . .
C22 C 0.636(3) -0.1596(7) 0.6008(7) 0.195(6) Uani 1 1 d . U . . .
H22A H 0.591855 -0.163781 0.640234 0.235 Uiso 1 1 calc R . . . .
H22B H 0.693025 -0.204050 0.602041 0.235 Uiso 1 1 calc R . . . .
C24 C 0.4587(9) 0.2138(3) 0.5610(3) 0.0585(18) Uani 1 1 d . . . . .
C21B C 0.4083(9) 0.3367(3) 0.5516(3) 0.0567(17) Uani 1 1 d . . . . .
C22B C 0.3700(10) 0.3652(3) 0.4937(3) 0.0667(19) Uani 1 1 d . . . . .
H22C H 0.384883 0.338796 0.469570 0.080 Uiso 1 1 calc R . . . .
C23B C 0.3074(10) 0.4362(4) 0.4721(3) 0.075(2) Uani 1 1 d . . . . .
H23B H 0.281477 0.455645 0.433242 0.090 Uiso 1 1 calc R . . . .
C24B C 0.2843(10) 0.4761(4) 0.5052(3) 0.069(2) Uani 1 1 d . . . . .
H24B H 0.244114 0.522305 0.489375 0.082 Uiso 1 1 calc R . . . .
C25B C 0.3216(9) 0.4471(3) 0.5647(3) 0.0559(17) Uani 1 1 d . . . . .
C26B C 0.3894(8) 0.3793(3) 0.5874(3) 0.0523(17) Uani 1 1 d . . . . .
C28B C 0.4041(8) 0.3856(3) 0.6768(3) 0.0524(17) Uani 1 1 d . . . . .
C29B C 0.3373(9) 0.4546(4) 0.6598(3) 0.0628(18) Uani 1 1 d . . . . .
H29B H 0.320687 0.478299 0.685972 0.075 Uiso 1 1 calc R . . . .
C30B C 0.2973(10) 0.4859(4) 0.6029(3) 0.069(2) Uani 1 1 d . . . . .
C34 C 0.2178(15) 0.5951(4) 0.6152(4) 0.109(3) Uani 1 1 d D . . . .
H34A H 0.329114 0.591865 0.633504 0.130 Uiso 1 1 calc R . . . .
H34B H 0.121200 0.579795 0.645461 0.130 Uiso 1 1 calc R . . . .
C35 C 0.1783(18) 0.6693(6) 0.5760(6) 0.151(4) Uani 1 1 d D U . . .
C36 C -0.0156(18) 0.6621(7) 0.5709(6) 0.157(5) Uiso 1 1 d D U . . .
H36A H -0.059380 0.708195 0.547539 0.188 Uiso 1 1 calc R . . . .
H36B H -0.016822 0.633674 0.546738 0.188 Uiso 1 1 calc R . . . .
O37 O -0.1487(15) 0.6375(6) 0.6145(5) 0.102(4) Uiso 0.5 1 d D U P . .
H37 H -0.148334 0.595033 0.624717 0.153 Uiso 0.5 1 calc R . P . .
C38 C 0.204(2) 0.7168(9) 0.6114(7) 0.187(6) Uiso 1 1 d D U . . .
H38A H 0.322407 0.707433 0.626447 0.224 Uiso 1 1 calc R . . . .
H38B H 0.194756 0.765276 0.586567 0.224 Uiso 1 1 calc R . . . .
C40 C 0.4529(9) 0.3505(4) 0.7397(3) 0.0561(17) Uani 1 1 d . . . . .
C31B C 0.5914(10) 0.2379(4) 0.8026(3) 0.068(2) Uani 1 1 d . . . . .
C32B C 0.5474(10) 0.2441(4) 0.8569(3) 0.073(2) Uani 1 1 d . . . . .
H32B H 0.486019 0.283455 0.860820 0.088 Uiso 1 1 calc R . . . .
C33B C 0.6009(11) 0.1874(5) 0.9058(3) 0.075(2) Uani 1 1 d . . . . .
H33B H 0.574741 0.190565 0.942523 0.090 Uiso 1 1 calc R . . . .
C34B C 0.6864(10) 0.1298(5) 0.9021(3) 0.075(2) Uani 1 1 d . . . . .
H34C H 0.716836 0.093805 0.935768 0.090 Uiso 1 1 calc R . . . .
C35B C 0.7308(9) 0.1236(4) 0.8472(3) 0.0622(19) Uani 1 1 d . . . . .
C36B C 0.6830(8) 0.1788(3) 0.7964(3) 0.0545(17) Uani 1 1 d . . . . .
C40B C 0.8195(10) 0.0644(4) 0.8391(3) 0.066(2) Uani 1 1 d . . . . .
C39B C 0.8702(9) 0.0653(3) 0.7832(3) 0.0608(19) Uani 1 1 d . . . . .
H39B H 0.934271 0.027576 0.777205 0.073 Uiso 1 1 calc R . . . .
C38B C 0.8240(9) 0.1231(4) 0.7367(3) 0.0566(17) Uani 1 1 d . U . . .
C50 C 0.8837(9) 0.1270(4) 0.6771(3) 0.0571(17) Uani 1 1 d . U . . .
C51 C 0.9220(18) 0.1818(7) 0.5766(5) 0.054(3) Uani 0.5 1 d . . P . .
H51A H 0.887577 0.225162 0.547762 0.081 Uiso 0.5 1 calc GR . P . .
H51B H 0.886561 0.144060 0.566243 0.081 Uiso 0.5 1 calc GR . P . .
H51C H 1.050166 0.178771 0.578740 0.081 Uiso 0.5 1 calc GR . P . .
C1 C 1.050(2) 0.0827(9) 0.6158(7) 0.090(5) Uani 0.5 1 d . U P . .
H1A H 1.116694 0.040347 0.617152 0.135 Uiso 0.5 1 calc GR . P . .
H1B H 1.126974 0.121186 0.598532 0.135 Uiso 0.5 1 calc GR . P . .
H1C H 0.949236 0.088975 0.592802 0.135 Uiso 0.5 1 calc GR . P . .
C3 C -0.066(4) 0.3281(19) 1.0255(12) 0.205(14) Uiso 0.5 1 d D U P . .
H3A H -0.101844 0.361127 1.044996 0.246 Uiso 0.5 1 calc R . P . .
H3C H -0.140322 0.288201 1.040937 0.246 Uiso 0.5 1 calc R U P . .
O17 O 0.098(4) 0.3112(13) 1.0281(11) 0.224(10) Uiso 0.5 1 d D U P . .
H17 H 0.119409 0.290767 1.062182 0.336 Uiso 0.5 1 calc R . P . .
H35 H 0.200(5) 0.7019(19) 0.5277(17) 0.001(9) Uiso 1 1 d . U . . .
O2AA O 0.078(2) 0.7042(8) 0.6550(7) 0.135(5) Uiso 0.5 1 d D . P . .
H2AA H -0.021238 0.714265 0.641997 0.203 Uiso 0.5 1 calc R . P . .
O2BA O -0.407(4) 0.3339(15) 0.9644(14) 0.135(10) Uiso 0.25 1 d D U P . .
H2BA H -0.415161 0.320173 0.937227 0.203 Uiso 0.25 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C52 1.400(12) . ?
O1 C10B 1.342(9) . ?
N1 O002 1.199(7) . ?
N1 C1B 1.437(9) . ?
N1 O00A 1.217(7) . ?
C6B C1B 1.466(10) . ?
C6B N7B 1.331(8) . ?
C6B C5B 1.411(10) . ?
C1B C2B 1.356(10) . ?
O2 C10 1.236(8) . ?
N7B C8B 1.320(8) . ?
N3 H3 0.8600 . ?
N3 C10 1.334(9) . ?
N3 C11B 1.397(9) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.557(15) . ?
C53 H53 0.9800 . ?
C53 C54 1.492(17) . ?
C53 C3 1.572(18) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 O2BA 1.190(18) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 O56 1.20(3) . ?
C55 C21 1.47(2) . ?
O56 H56 0.8200 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.384(11) . ?
O3 C20B 1.346(9) . ?
O3 C20 1.441(11) . ?
O4 C24 1.237(8) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.359(11) . ?
N17B C16B 1.369(8) . ?
N17B C18B 1.303(8) . ?
O5 C30B 1.352(8) . ?
O5 C34 1.464(10) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.378(10) . ?
N5 H5 0.8600 . ?
N5 C24 1.317(8) . ?
N5 C21B 1.401(8) . ?
N27B C26B 1.358(8) . ?
N27B C28B 1.305(8) . ?
O5AA C40 1.244(8) . ?
C5B C10B 1.454(11) . ?
N7 H7 0.8600 . ?
N7 C40 1.305(8) . ?
N7 C31B 1.436(8) . ?
C10B C9B 1.360(10) . ?
O7 C01R 1.416(11) . ?
O7 C40B 1.348(8) . ?
N37B C36B 1.364(8) . ?
N37B C38B 1.335(9) . ?
O8 C50 1.251(8) . ?
O8 C1 1.393(17) . ?
C9B H9B 0.9300 . ?
C9B C8B 1.355(9) . ?
O9 C50 1.269(8) . ?
O9 C51 1.473(12) . ?
C8B C10 1.530(10) . ?
C11B C12B 1.393(9) . ?
C11B C16B 1.422(9) . ?
C13B H13B 0.9300 . ?
C13B C12B 1.353(10) . ?
C13B C14B 1.373(10) . ?
C12B H12B 0.9300 . ?
C14B H14B 0.9300 . ?
C14B C15B 1.403(10) . ?
C16B C15B 1.384(10) . ?
C15B C20B 1.444(11) . ?
C20B C19B 1.378(10) . ?
C19B H19B 0.9300 . ?
C19B C18B 1.407(10) . ?
C18B C24 1.511(10) . ?
O01H H01H 0.8200 . ?
O01H C01U 1.368(13) . ?
C01R H01A 0.9700 . ?
C01R H01B 0.9700 . ?
C01R C01W 1.506(10) . ?
C01U H01C 0.9700 . ?
C01U H01D 0.9700 . ?
C01U C01W 1.396(14) . ?
C01W H01W 0.9800 . ?
C01W C01X 1.435(14) . ?
C01X H01E 0.9700 . ?
C01X H01F 0.9700 . ?
C01X O020 1.315(12) . ?
O020 H020 0.8200 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.511(12) . ?
C21 H21 0.9800 . ?
C21 C22 1.47(2) . ?
O23 H23 0.8200 . ?
O23 C22 1.46(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21B C22B 1.387(9) . ?
C21B C26B 1.436(9) . ?
C22B H22C 0.9300 . ?
C22B C23B 1.425(10) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.337(10) . ?
C24B H24B 0.9300 . ?
C24B C25B 1.421(10) . ?
C25B C26B 1.382(9) . ?
C25B C30B 1.424(10) . ?
C28B C29B 1.398(9) . ?
C28B C40 1.527(9) . ?
C29B H29B 0.9300 . ?
C29B C30B 1.370(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.515(13) . ?
C35 C36 1.489(13) . ?
C35 C38 1.555(14) . ?
C35 H35 1.14(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 O37 1.374(13) . ?
O37 H37 0.8200 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 O2AA 1.323(14) . ?
C31B C32B 1.392(10) . ?
C31B C36B 1.399(10) . ?
C32B H32B 0.9300 . ?
C32B C33B 1.415(11) . ?
C33B H33B 0.9300 . ?
C33B C34B 1.330(11) . ?
C34B H34C 0.9300 . ?
C34B C35B 1.409(10) . ?
C35B C36B 1.415(9) . ?
C35B C40B 1.409(10) . ?
C40B C39B 1.385(10) . ?
C39B H39B 0.9300 . ?
C39B C38B 1.378(9) . ?
C38B C50 1.466(10) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3C 0.9700 . ?
C3 O17 1.246(18) . ?
O17 H17 0.8200 . ?
O2AA H2AA 0.8200 . ?
O2BA H2BA 0.8200 . ?

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
_geom_angle_publ_flag
C10B O1 C52 116.6(7) . . ?
O002 N1 C1B 119.6(6) . . ?
O002 N1 O00A 124.1(7) . . ?
O00A N1 C1B 116.3(6) . . ?
N7B C6B C1B 120.4(7) . . ?
N7B C6B C5B 124.2(6) . . ?
C5B C6B C1B 115.3(6) . . ?
N1 C1B C6B 122.2(6) . . ?
C2B C1B N1 117.6(7) . . ?
C2B C1B C6B 120.2(7) . . ?
C8B N7B C6B 116.5(6) . . ?
C10 N3 H3 115.1 . . ?
C10 N3 C11B 129.7(6) . . ?
C11B N3 H3 115.1 . . ?
O1 C52 H52A 109.9 . . ?
O1 C52 H52B 109.9 . . ?
O1 C52 C53 108.8(12) . . ?
H52A C52 H52B 108.3 . . ?
C53 C52 H52A 109.9 . . ?
C53 C52 H52B 109.9 . . ?
C52 C53 H53 116.9 . . ?
C52 C53 C3 115(2) . . ?
C54 C53 C52 94.0(17) . . ?
C54 C53 H53 116.9 . . ?
C54 C53 C3 93(2) . . ?
C3 C53 H53 116.9 . . ?
C53 C54 H54A 96.9 . . ?
C53 C54 H54B 96.9 . . ?
H54A C54 H54B 103.5 . . ?
O2BA C54 C53 158(3) . . ?
O2BA C54 H54A 96.9 . . ?
O2BA C54 H54B 96.9 . . ?
H55A C55 H55B 108.2 . . ?
O56 C55 H55A 109.7 . . ?
O56 C55 H55B 109.7 . . ?
O56 C55 C21 110(2) . . ?
C21 C55 H55A 109.7 . . ?
C21 C55 H55B 109.7 . . ?
C55 O56 H56 109.5 . . ?
C1B C2B H2B 119.3 . . ?
C1B C2B C3B 121.4(7) . . ?
C3B C2B H2B 119.3 . . ?
C20B O3 C20 117.6(6) . . ?
C2B C3B H3B 119.8 . . ?
C2B C3B C4B 120.5(7) . . ?
C4B C3B H3B 119.8 . . ?
C18B N17B C16B 117.2(6) . . ?
C30B O5 C34 116.5(6) . . ?
C3B C4B H4B 119.9 . . ?
C3B C4B C5B 120.2(8) . . ?
C5B C4B H4B 119.9 . . ?
C24 N5 H5 115.1 . . ?
C24 N5 C21B 129.7(5) . . ?
C21B N5 H5 115.1 . . ?
C28B N27B C26B 116.2(6) . . ?
C6B C5B C10B 115.0(7) . . ?
C4B C5B C6B 122.3(7) . . ?
C4B C5B C10B 122.7(8) . . ?
C40 N7 H7 114.2 . . ?
C40 N7 C31B 131.6(6) . . ?
C31B N7 H7 114.2 . . ?
O1 C10B C5B 113.9(7) . . ?
O1 C10B C9B 126.3(7) . . ?
C9B C10B C5B 119.6(7) . . ?
C40B O7 C01R 118.2(6) . . ?
C38B N37B C36B 116.9(5) . . ?
C50 O8 C1 117.2(8) . . ?
C10B C9B H9B 121.1 . . ?
C8B C9B C10B 117.8(7) . . ?
C8B C9B H9B 121.1 . . ?
C50 O9 C51 116.0(7) . . ?
N7B C8B C9B 126.6(7) . . ?
N7B C8B C10 114.9(7) . . ?
C9B C8B C10 118.5(6) . . ?
O2 C10 N3 126.5(7) . . ?
O2 C10 C8B 120.3(7) . . ?
N3 C10 C8B 113.2(6) . . ?
N3 C11B C16B 116.0(6) . . ?
C12B C11B N3 125.3(7) . . ?
C12B C11B C16B 118.7(7) . . ?
C12B C13B H13B 119.3 . . ?
C12B C13B C14B 121.4(7) . . ?
C14B C13B H13B 119.3 . . ?
C11B C12B H12B 119.6 . . ?
C13B C12B C11B 120.9(8) . . ?
C13B C12B H12B 119.6 . . ?
C13B C14B H14B 120.3 . . ?
C13B C14B C15B 119.5(7) . . ?
C15B C14B H14B 120.3 . . ?
N17B C16B C11B 117.1(6) . . ?
N17B C16B C15B 123.8(6) . . ?
C15B C16B C11B 119.1(6) . . ?
C14B C15B C20B 123.0(7) . . ?
C16B C15B C14B 120.1(7) . . ?
C16B C15B C20B 116.8(6) . . ?
O3 C20B C15B 115.1(6) . . ?
O3 C20B C19B 125.5(8) . . ?
C19B C20B C15B 119.4(7) . . ?
C20B C19B H19B 121.3 . . ?
C20B C19B C18B 117.5(7) . . ?
C18B C19B H19B 121.3 . . ?
N17B C18B C19B 125.3(7) . . ?
N17B C18B C24 116.1(6) . . ?
C19B C18B C24 118.6(7) . . ?
C01U O01H H01H 109.5 . . ?
O7 C01R H01A 109.4 . . ?
O7 C01R H01B 109.4 . . ?
O7 C01R C01W 111.2(9) . . ?
H01A C01R H01B 108.0 . . ?
C01W C01R H01A 109.4 . . ?
C01W C01R H01B 109.4 . . ?
O01H C01U H01C 107.3 . . ?
O01H C01U H01D 107.3 . . ?
O01H C01U C01W 120.3(13) . . ?
H01C C01U H01D 106.9 . . ?
C01W C01U H01C 107.3 . . ?
C01W C01U H01D 107.3 . . ?
C01R C01W H01W 102.5 . . ?
C01U C01W C01R 108.7(11) . . ?
C01U C01W H01W 102.5 . . ?
C01U C01W C01X 120.6(11) . . ?
C01X C01W C01R 116.9(9) . . ?
C01X C01W H01W 102.5 . . ?
C01W C01X H01E 110.4 . . ?
C01W C01X H01F 110.4 . . ?
H01E C01X H01F 108.6 . . ?
O020 C01X C01W 106.7(14) . . ?
O020 C01X H01E 110.4 . . ?
O020 C01X H01F 110.4 . . ?
C01X O020 H020 109.5 . . ?
O3 C20 H20A 110.6 . . ?
O3 C20 H20B 110.6 . . ?
O3 C20 C21 105.5(8) . . ?
H20A C20 H20B 108.8 . . ?
C21 C20 H20A 110.6 . . ?
C21 C20 H20B 110.6 . . ?
C55 C21 C20 110.1(12) . . ?
C55 C21 H21 109.5 . . ?
C55 C21 C22 105.4(15) . . ?
C20 C21 H21 109.5 . . ?
C22 C21 C20 112.8(13) . . ?
C22 C21 H21 109.5 . . ?
C22 O23 H23 109.5 . . ?
C21 C22 O23 112.7(13) . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
O23 C22 H22A 109.0 . . ?
O23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
O4 C24 N5 124.8(6) . . ?
O4 C24 C18B 121.0(6) . . ?
N5 C24 C18B 114.1(6) . . ?
N5 C21B C26B 116.1(5) . . ?
C22B C21B N5 124.1(6) . . ?
C22B C21B C26B 119.8(6) . . ?
C21B C22B H22C 120.9 . . ?
C21B C22B C23B 118.1(7) . . ?
C23B C22B H22C 120.9 . . ?
C22B C23B H23B 118.6 . . ?
C24B C23B C22B 122.9(7) . . ?
C24B C23B H23B 118.6 . . ?
C23B C24B H24B 120.3 . . ?
C23B C24B C25B 119.3(7) . . ?
C25B C24B H24B 120.3 . . ?
C24B C25B C30B 122.6(6) . . ?
C26B C25B C24B 120.2(6) . . ?
C26B C25B C30B 117.2(6) . . ?
N27B C26B C21B 116.3(6) . . ?
N27B C26B C25B 124.0(6) . . ?
C25B C26B C21B 119.5(6) . . ?
N27B C28B C29B 125.9(6) . . ?
N27B C28B C40 116.2(6) . . ?
C29B C28B C40 117.8(6) . . ?
C28B C29B H29B 121.4 . . ?
C30B C29B C28B 117.2(7) . . ?
C30B C29B H29B 121.4 . . ?
O5 C30B C25B 114.8(7) . . ?
O5 C30B C29B 125.8(7) . . ?
C29B C30B C25B 119.4(7) . . ?
O5 C34 H34A 110.3 . . ?
O5 C34 H34B 110.3 . . ?
O5 C34 C35 107.0(8) . . ?
H34A C34 H34B 108.6 . . ?
C35 C34 H34A 110.3 . . ?
C35 C34 H34B 110.3 . . ?
C34 C35 C38 107.0(11) . . ?
C34 C35 H35 138(2) . . ?
C36 C35 C34 97.2(11) . . ?
C36 C35 C38 111.7(12) . . ?
C36 C35 H35 92(2) . . ?
C38 C35 H35 108(2) . . ?
C35 C36 H36A 105.1 . . ?
C35 C36 H36B 105.1 . . ?
H36A C36 H36B 105.9 . . ?
O37 C36 C35 128.6(13) . . ?
O37 C36 H36A 105.1 . . ?
O37 C36 H36B 105.1 . . ?
C36 O37 H37 109.5 . . ?
C35 C38 H38A 110.0 . . ?
C35 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
O2AA C38 C35 108.6(14) . . ?
O2AA C38 H38A 110.0 . . ?
O2AA C38 H38B 110.0 . . ?
O5AA C40 N7 125.5(6) . . ?
O5AA C40 C28B 120.8(6) . . ?
N7 C40 C28B 113.6(6) . . ?
C32B C31B N7 122.2(7) . . ?
C32B C31B C36B 122.1(7) . . ?
C36B C31B N7 115.6(6) . . ?
C31B C32B H32B 121.7 . . ?
C31B C32B C33B 116.5(8) . . ?
C33B C32B H32B 121.7 . . ?
C32B C33B H33B 118.2 . . ?
C34B C33B C32B 123.6(7) . . ?
C34B C33B H33B 118.2 . . ?
C33B C34B H34C 120.1 . . ?
C33B C34B C35B 119.8(7) . . ?
C35B C34B H34C 120.1 . . ?
C36B C35B C34B 119.4(7) . . ?
C36B C35B C40B 116.8(7) . . ?
C40B C35B C34B 123.8(7) . . ?
N37B C36B C31B 118.1(6) . . ?
N37B C36B C35B 123.3(7) . . ?
C31B C36B C35B 118.5(7) . . ?
O7 C40B C35B 116.2(7) . . ?
O7 C40B C39B 124.4(8) . . ?
C39B C40B C35B 119.5(6) . . ?
C40B C39B H39B 120.5 . . ?
C38B C39B C40B 118.9(7) . . ?
C38B C39B H39B 120.5 . . ?
N37B C38B C39B 124.4(7) . . ?
N37B C38B C50 115.5(6) . . ?
C39B C38B C50 120.1(7) . . ?
O8 C50 O9 122.7(7) . . ?
O8 C50 C38B 116.5(6) . . ?
O9 C50 C38B 120.8(7) . . ?
O9 C51 H51A 109.5 . . ?
O9 C51 H51B 109.5 . . ?
O9 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O8 C1 H1A 109.5 . . ?
O8 C1 H1B 109.5 . . ?
O8 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C53 C3 H3A 112.2 . . ?
C53 C3 H3C 112.2 . . ?
H3A C3 H3C 109.8 . . ?
O17 C3 C53 98(2) . . ?
O17 C3 H3A 112.2 . . ?
O17 C3 H3C 112.2 . . ?
C3 O17 H17 109.5 . . ?
C38 O2AA H2AA 109.5 . . ?
C54 O2BA H2BA 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C52 C53 C54 77(2) . . . . ?
O1 C52 C53 C3 171.3(18) . . . . ?
O1 C10B C9B C8B 179.8(7) . . . . ?
N1 C1B C2B C3B 179.1(6) . . . . ?
C6B C1B C2B C3B 0.5(11) . . . . ?
C6B N7B C8B C9B 1.7(10) . . . . ?
C6B N7B C8B C10 -178.3(5) . . . . ?
C6B C5B C10B O1 -177.8(6) . . . . ?
C6B C5B C10B C9B -2.3(11) . . . . ?
O002 N1 C1B C6B -26.5(9) . . . . ?
O002 N1 C1B C2B 154.9(6) . . . . ?
C1B C6B N7B C8B -177.0(6) . . . . ?
C1B C6B C5B C4B -4.5(10) . . . . ?
C1B C6B C5B C10B 177.4(6) . . . . ?
C1B C2B C3B C4B -3.0(12) . . . . ?
N7B C6B C1B N1 3.0(10) . . . . ?
N7B C6B C1B C2B -178.4(6) . . . . ?
N7B C6B C5B C4B 177.1(7) . . . . ?
N7B C6B C5B C10B -0.9(10) . . . . ?
N7B C8B C10 O2 -168.5(6) . . . . ?
N7B C8B C10 N3 12.1(8) . . . . ?
N3 C11B C12B C13B 176.4(6) . . . . ?
N3 C11B C16B N17B 3.9(8) . . . . ?
N3 C11B C16B C15B -174.1(6) . . . . ?
C52 O1 C10B C5B 176.3(10) . . . . ?
C52 O1 C10B C9B 1.1(15) . . . . ?
C52 C53 C54 O2BA 43(9) . . . . ?
C52 C53 C3 O17 67(3) . . . . ?
C54 C53 C3 O17 163(3) . . . . ?
C55 C21 C22 O23 -64.9(17) . . . . ?
O56 C55 C21 C20 90(3) . . . . ?
O56 C55 C21 C22 -148(2) . . . . ?
C2B C3B C4B C5B 1.6(13) . . . . ?
O3 C20B C19B C18B -177.9(6) . . . . ?
O3 C20 C21 C55 -175.5(14) . . . . ?
O3 C20 C21 C22 67.0(15) . . . . ?
C3B C4B C5B C6B 2.3(12) . . . . ?
C3B C4B C5B C10B -179.8(8) . . . . ?
N17B C16B C15B C14B 175.8(6) . . . . ?
N17B C16B C15B C20B -0.8(10) . . . . ?
N17B C18B C24 O4 -156.0(7) . . . . ?
N17B C18B C24 N5 24.4(9) . . . . ?
O5 C34 C35 C36 77.1(11) . . . . ?
O5 C34 C35 C38 -167.6(10) . . . . ?
C4B C5B C10B O1 4.1(12) . . . . ?
C4B C5B C10B C9B 179.7(7) . . . . ?
N5 C21B C22B C23B 174.6(6) . . . . ?
N5 C21B C26B N27B 3.9(8) . . . . ?
N5 C21B C26B C25B -172.4(6) . . . . ?
N27B C28B C29B C30B -0.4(10) . . . . ?
N27B C28B C40 O5AA -168.4(6) . . . . ?
N27B C28B C40 N7 7.3(8) . . . . ?
C5B C6B C1B N1 -175.4(6) . . . . ?
C5B C6B C1B C2B 3.1(9) . . . . ?
C5B C6B N7B C8B 1.3(9) . . . . ?
C5B C10B C9B C8B 4.9(11) . . . . ?
N7 C31B C32B C33B 175.7(6) . . . . ?
N7 C31B C36B N37B 8.4(9) . . . . ?
N7 C31B C36B C35B -175.3(5) . . . . ?
C10B O1 C52 C53 170.6(11) . . . . ?
C10B C9B C8B N7B -4.9(11) . . . . ?
C10B C9B C8B C10 175.1(6) . . . . ?
O7 C01R C01W C01U -78.9(13) . . . . ?
O7 C01R C01W C01X 61.9(15) . . . . ?
O7 C40B C39B C38B 175.8(6) . . . . ?
N37B C38B C50 O8 171.6(6) . . . . ?
N37B C38B C50 O9 -6.7(9) . . . . ?
C9B C8B C10 O2 11.5(9) . . . . ?
C9B C8B C10 N3 -167.9(6) . . . . ?
O00A N1 C1B C6B 154.1(6) . . . . ?
O00A N1 C1B C2B -24.5(9) . . . . ?
C10 N3 C11B C12B 2.3(10) . . . . ?
C10 N3 C11B C16B -176.4(6) . . . . ?
C11B N3 C10 O2 5.7(11) . . . . ?
C11B N3 C10 C8B -175.0(5) . . . . ?
C11B C16B C15B C14B -6.3(10) . . . . ?
C11B C16B C15B C20B 177.1(5) . . . . ?
C13B C14B C15B C16B 3.3(11) . . . . ?
C13B C14B C15B C20B 179.7(7) . . . . ?
C12B C11B C16B N17B -174.9(6) . . . . ?
C12B C11B C16B C15B 7.1(9) . . . . ?
C12B C13B C14B C15B -0.9(11) . . . . ?
C14B C13B C12B C11B 1.8(11) . . . . ?
C14B C15B C20B O3 3.0(10) . . . . ?
C14B C15B C20B C19B -175.2(7) . . . . ?
C16B N17B C18B C19B 2.9(9) . . . . ?
C16B N17B C18B C24 -176.7(5) . . . . ?
C16B C11B C12B C13B -4.8(10) . . . . ?
C16B C15B C20B O3 179.5(6) . . . . ?
C16B C15B C20B C19B 1.3(10) . . . . ?
C15B C20B C19B C18B 0.2(10) . . . . ?
C20B O3 C20 C21 178.4(10) . . . . ?
C20B C19B C18B N17B -2.4(11) . . . . ?
C20B C19B C18B C24 177.2(6) . . . . ?
C19B C18B C24 O4 24.3(10) . . . . ?
C19B C18B C24 N5 -155.3(6) . . . . ?
C18B N17B C16B C11B -179.1(5) . . . . ?
C18B N17B C16B C15B -1.2(9) . . . . ?
O01H C01U C01W C01R -57.1(18) . . . . ?
O01H C01U C01W C01X 163.9(12) . . . . ?
C01R O7 C40B C35B 178.9(7) . . . . ?
C01R O7 C40B C39B -0.2(10) . . . . ?
C01R C01W C01X O020 76.0(16) . . . . ?
C01U C01W C01X O020 -148.1(15) . . . . ?
C20 O3 C20B C15B 179.1(7) . . . . ?
C20 O3 C20B C19B -2.8(11) . . . . ?
C20 C21 C22 O23 55.3(17) . . . . ?
C24 N5 C21B C22B -7.5(11) . . . . ?
C24 N5 C21B C26B 169.1(6) . . . . ?
C21B N5 C24 O4 15.2(11) . . . . ?
C21B N5 C24 C18B -165.2(6) . . . . ?
C21B C22B C23B C24B 0.0(12) . . . . ?
C22B C21B C26B N27B -179.3(6) . . . . ?
C22B C21B C26B C25B 4.4(9) . . . . ?
C22B C23B C24B C25B -0.6(12) . . . . ?
C23B C24B C25B C26B 3.1(11) . . . . ?
C23B C24B C25B C30B -178.9(7) . . . . ?
C24B C25B C26B N27B 179.0(6) . . . . ?
C24B C25B C26B C21B -4.9(9) . . . . ?
C24B C25B C30B O5 0.9(10) . . . . ?
C24B C25B C30B C29B -179.5(7) . . . . ?
C26B N27B C28B C29B -0.3(9) . . . . ?
C26B N27B C28B C40 -179.4(5) . . . . ?
C26B C21B C22B C23B -1.9(10) . . . . ?
C26B C25B C30B O5 179.0(6) . . . . ?
C26B C25B C30B C29B -1.5(10) . . . . ?
C28B N27B C26B C21B -176.2(5) . . . . ?
C28B N27B C26B C25B -0.1(9) . . . . ?
C28B C29B C30B O5 -179.3(6) . . . . ?
C28B C29B C30B C25B 1.2(10) . . . . ?
C29B C28B C40 O5AA 12.3(9) . . . . ?
C29B C28B C40 N7 -171.9(5) . . . . ?
C30B O5 C34 C35 169.6(8) . . . . ?
C30B C25B C26B N27B 0.9(9) . . . . ?
C30B C25B C26B C21B 177.0(6) . . . . ?
C34 O5 C30B C25B -176.1(7) . . . . ?
C34 O5 C30B C29B 4.4(11) . . . . ?
C34 C35 C36 O37 53.1(17) . . . . ?
C34 C35 C38 O2AA -66.6(16) . . . . ?
C36 C35 C38 O2AA 38.6(18) . . . . ?
C38 C35 C36 O37 -58.4(19) . . . . ?
C40 N7 C31B C32B 6.7(11) . . . . ?
C40 N7 C31B C36B -177.6(6) . . . . ?
C40 C28B C29B C30B 178.8(6) . . . . ?
C31B N7 C40 O5AA 0.5(11) . . . . ?
C31B N7 C40 C28B -175.0(6) . . . . ?
C31B C32B C33B C34B -1.0(11) . . . . ?
C32B C31B C36B N37B -175.9(6) . . . . ?
C32B C31B C36B C35B 0.4(10) . . . . ?
C32B C33B C34B C35B 1.0(12) . . . . ?
C33B C34B C35B C36B -0.3(10) . . . . ?
C33B C34B C35B C40B -179.3(7) . . . . ?
C34B C35B C36B N37B 175.7(6) . . . . ?
C34B C35B C36B C31B -0.4(9) . . . . ?
C34B C35B C40B O7 5.9(10) . . . . ?
C34B C35B C40B C39B -174.9(6) . . . . ?
C35B C40B C39B C38B -3.3(9) . . . . ?
C36B N37B C38B C39B 1.8(9) . . . . ?
C36B N37B C38B C50 -176.0(5) . . . . ?
C36B C31B C32B C33B 0.3(10) . . . . ?
C36B C35B C40B O7 -173.1(5) . . . . ?
C36B C35B C40B C39B 6.1(9) . . . . ?
C40B O7 C01R C01W -171.2(7) . . . . ?
C40B C35B C36B N37B -5.2(9) . . . . ?
C40B C35B C36B C31B 178.7(6) . . . . ?
C40B C39B C38B N37B -0.8(10) . . . . ?
C40B C39B C38B C50 176.9(6) . . . . ?
C39B C38B C50 O8 -6.3(9) . . . . ?
C39B C38B C50 O9 175.4(6) . . . . ?
C38B N37B C36B C31B 177.4(6) . . . . ?
C38B N37B C36B C35B 1.4(8) . . . . ?
C51 O9 C50 O8 -7.2(10) . . . . ?
C51 O9 C50 C38B 171.0(7) . . . . ?
C1 O8 C50 O9 -0.5(12) . . . . ?
C1 O8 C50 C38B -178.7(10) . . . . ?
C3 C53 C54 O2BA -72(9) . . . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'hanging drop vapor diffusion'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_h190
_database_code_depnum_ccdc_archive 'CCDC 1521878'
_audit_update_record             
;
2016-12-09 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_audit_creation_date             2016-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C172 H112 Ca1.5 N32 O61 S8, Ca0.5 O3.5, 46.5(O)'
_chemical_formula_sum            'C172 H112 Ca2 N32 O111 S8'
_chemical_formula_weight         4739.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.1155(11)
_cell_length_b                   45.9981(11)
_cell_length_c                   33.3135(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.407(4)
_cell_angle_gamma                90
_cell_volume                     49307(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20891
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      44.6340
_cell_measurement_theta_min      2.4810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;

_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             19392
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            121998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        44.726
_diffrn_reflns_theta_max         44.726
_diffrn_reflns_theta_min         2.381
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rigaku FRX'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10778
_reflns_number_total             19582
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.000003(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.480
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2558
_refine_ls_number_reflns         19582
_refine_ls_number_restraints     551
_refine_ls_R_factor_all          0.2003
_refine_ls_R_factor_gt           0.1324
_refine_ls_restrained_S_all      1.462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3635
_refine_ls_wR_factor_ref         0.4119
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C1B, C2B, C3B, C4B, C5B, C6B, N1B, C7B, C8B, C9B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N4B, C28B, C29B, C30B, C31B, C32B, C33B, C34B, C35B, C36B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37B, C38B, C39B, C40B, C41B, C42B, N5B, C43B, C44B, C45B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C46B, C47B, C48B, C49B, C50B, C51B, N6B, C52B, C53B, C54B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7B, C55B, C56B, C57B, C58B, C59B, C60B, C61B, C62B, C63B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N8B, C64B, C65B, C66B, C67B, C68B, C69B, C70B, C71B, C72B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C64E, C65E, C66E, C67E, C68E, C69E, N8E, C70E, C71E, C72E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C46E, C47E, C48E, C49E, C50E, C51E, N6E, C52E, C53E, C54E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C19E, C20E, C21E, C22E, C23E, C24E, N3E, C25E, C26E, C27E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7E, C55E, C56E, C57E, C58E, C59E, C60E, C61E, C62E, C63E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C28E, C29E, C30E, C31E, C32E, C33E, N4E, C34E, C35E, C36E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O4A \\sim N4A \\sim C4A: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O9D \\sim O10D \\sim C9D: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O1B \\sim N1A \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim
N1B \\sim C7B \\sim C8B \\sim C9B \\sim C4BA: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
O5D \\sim N5D \\sim C5D: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C1E \\sim C2E \\sim C3E \\sim C4E \\sim C5E \\sim C6E \\sim N1E \\sim C7E \\sim
C8E \\sim C9E: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C10E \\sim C11E \\sim C12E \\sim C13E \\sim C14E \\sim C15E \\sim N2E \\sim
C16E \\sim C17E \\sim C18E: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O56 \\sim O52 \\sim O2C: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1) \\sim Ueq, Uanis(O2BA) \\sim Ueq, Uanis(O4CA) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(O8CA) \\sim Ueq, : with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: Ca1G(0.75) Ca2G(0.75)
5.a Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1D(H1D), N2A(H2A), N2D(H2D), N3A(H3A), N3D(H3D), N4A(H4A),
 N4D(H4D), N5A(H5A), N5D(H5D), N6A(H6A), N6D(H6D), N7A(H7A), N7D(H7D), N8A(H8A),
  N8D(H8D), C2B(H2B), C3B(H3B), C4B(H4B), C8B(H8B), C2E(H2E), C3E(H3E),
 C4E(H4E), C8E(H8E), C11B(H11B), C12B(H12B), C13B(H13B), C17B(H17B), C11E(H11E),
  C12E(H12E), C13E(H13E), C17E(H17E), C20B(H20B), C21B(H21B), C22B(H22B),
 C26B(H26B), C20E(H20E), C21E(H21E), C22E(H22E), C26E(H26E), C29E(H29E),
 C30E(H30E), C31E(H31E), C35E(H35E), C29B(H29B), C30B(H30B), C31B(H31B),
 C35B(H35B), C38B(H38B), C39B(H39B), C40B(H40B), C44B(H44B), C38E(H38E),
 C39E(H39E), C40E(H40E), C44E(H44E), C47E(H47E), C48E(H48E), C49E(H49E),
 C53E(H53E), C47B(H47B), C48B(H48B), C49B(H49B), C53B(H53B), C56B(H56B),
 C56E(H56E), C57B(H57B), C57E(H57E), C58B(H58B), C58E(H58E), C62B(H62B),
 C62E(H62E), C65E(H65E), C66E(H66E), C67E(H67E), C71E(H71E), C65B(H65B),
 C66B(H66B), C67B(H67B), C71B(H71B)
5.b Tetrahedral OH refined with riding coordinates:
 O10A(H10A), O10D(H10D)
5.c Naphthalene refined as free rotating group:
 C1B(C2B,C3B,C4B,C5B,C6B,N1B,C7B,C8B,C9B), C1E(C2E,C3E,C4E,C5E,C6E,N1E,C7E,C8E,
 C9E), C10B(C11B,C12B,C13B,C14B,C15B,N2B,C16B,C17B,C18B), C10E(C11E,C12E,C13E,
 C14E,C15E,N2E,C16E,C17E,C18E), C19B(C20B,C21B,C22B,C23B,C24B,N3B,C25B,C26B,
 C27B), C19E(C20E,C21E,C22E,C23E,C24E,N3E,C25E,C26E,C27E), C28E(C29E,C30E,C31E,
 C32E,C33E,N4E,C34E,C35E,C36E), C37B(C38B,C39B,C40B,C41B,C42B,N5B,C43B,C44B,
 C45B), C46E(C47E,C48E,C49E,C50E,C51E,N6E,C52E,C53E,C54E), C64E(C65E,C66E,C67E,
 C68E,C69E,N8E,C70E,C71E,C72E)
5.d Idealised Me refined as rotating group:
 C0A(H0AA,H0AB,H0AC), C0D(H0DA,H0DB,H0DC), C4BA(H4BA,H4BB,H4BC), C8(H8C,H8F,
 H8G), C39(H39A,H39C,H39D), C84(H84A,H84B,H84C), C138(H13A,H13C,H13D),
 C142(H14A,H14B,H14C), C157(H15A,H15B,H15C), C162(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1G Ca 0.64476(13) 0.65517(8) 0.61097(13) 0.0878(14) Uani 0.75 1 d . . . . .
Ca2G Ca 0.84608(17) 0.70119(10) 0.68039(17) 0.1185(17) Uani 0.75 1 d . . . . .
S1 S 0.6517(2) 0.47247(14) 0.8847(3) 0.149(2) Uani 1 1 d . . . . .
S2 S 0.92604(17) 0.91016(14) 0.8386(3) 0.156(3) Uani 1 1 d . . . . .
S2A S 0.99714(13) 0.69088(10) 0.86695(18) 0.0969(14) Uani 1 1 d . . . . .
S4 S 0.8371(3) 0.82290(18) 0.6428(3) 0.173(3) Uani 1 1 d . . . . .
S4A S 0.57330(12) 0.68132(10) 0.75844(18) 0.0989(14) Uani 1 1 d . . . . .
S5A S 0.6533(2) 0.73448(12) 0.58849(16) 0.1250(18) Uani 1 1 d . . . . .
S6A S 0.65145(17) 0.54131(12) 0.68973(19) 0.1203(18) Uani 1 1 d . . . . .
S7 S 0.84394(17) 0.61950(12) 0.67138(15) 0.1060(15) Uani 1 1 d . . . . .
O0AA O 0.6412(5) 0.4429(3) 0.8733(6) 0.191(7) Uani 1 1 d . . . . .
O1A O 0.6619(6) 0.9486(4) 0.8752(5) 0.210(11) Uani 1 1 d . . . . .
O1B O 0.5488(4) 0.8823(3) 0.6570(7) 0.180(7) Uani 1 1 d . U . . .
O1D O 0.9563(4) 0.4348(2) 0.9492(4) 0.131(5) Uani 1 1 d . . . . .
O2A O 0.6986(4) 0.9005(3) 0.6513(5) 0.125(5) Uani 1 1 d . . . . .
O2C O 0.8027(4) 0.6191(3) 0.6403(4) 0.124(4) Uani 1 1 d . U . . .
O2D O 0.7820(3) 0.47323(19) 0.7192(4) 0.088(3) Uani 1 1 d . . . . .
O3A O 0.8061(3) 0.8874(2) 0.9107(4) 0.107(4) Uani 1 1 d . . . . .
O3AA O 0.5662(3) 0.6575(2) 0.7839(3) 0.097(3) Uani 1 1 d . . . . .
O3D O 0.8134(4) 0.4916(2) 0.9757(5) 0.111(4) Uani 1 1 d . . . . .
O4 O 0.9950(3) 0.6966(2) 0.8227(4) 0.102(3) Uani 1 1 d . . . . .
O4A O 0.6200(3) 0.82386(19) 0.6965(3) 0.087(3) Uani 1 1 d . U . . .
O4AA O 0.7609(3) 0.7936(2) 0.9738(3) 0.090(3) Uani 1 1 d . . . . .
O4D O 0.9069(4) 0.5441(2) 0.7867(4) 0.088(3) Uani 1 1 d . . . . .
O5A O 0.8739(4) 0.82921(19) 0.8131(4) 0.099(3) Uani 1 1 d . . . . .
O5AA O 0.6551(3) 0.5140(3) 0.6699(4) 0.132(4) Uani 1 1 d . . . . .
O5D O 0.6965(3) 0.5493(2) 0.8591(4) 0.094(4) Uani 1 1 d . U . . .
O6 O 0.6177(4) 0.5417(2) 0.7083(4) 0.138(5) Uani 1 1 d . . . . .
O6A O 0.6514(3) 0.7700(2) 0.8282(3) 0.089(3) Uani 1 1 d . . . . .
O6AA O 0.6743(3) 0.6283(2) 0.9441(4) 0.096(3) Uani 1 1 d . . . . .
O6D O 0.9412(4) 0.60302(17) 0.9284(3) 0.081(3) Uani 1 1 d . . . . .
O7A O 0.8114(4) 0.7469(3) 0.6893(4) 0.124(5) Uani 1 1 d . . . . .
O7D O 0.7160(3) 0.61536(19) 0.7314(4) 0.087(3) Uani 1 1 d . . . . .
O8A O 0.7972(3) 0.72552(18) 0.9256(4) 0.083(3) Uani 1 1 d . . . . .
O8D O 0.8294(3) 0.65481(19) 0.9866(4) 0.080(3) Uani 1 1 d . . . . .
O9A O 0.6790(4) 0.6766(2) 0.6747(4) 0.100(3) Uani 1 1 d . . . . .
O9D O 0.8437(3) 0.68824(18) 0.7502(4) 0.080(3) Uani 1 1 d . U . . .
O10A O 0.7428(4) 0.68504(19) 0.7189(3) 0.091(3) Uani 1 1 d . . . . .
H10A H 0.7532 0.6691 0.7184 0.136 Uiso 1 1 calc R . . . .
O10D O 0.8010(3) 0.68300(16) 0.7874(3) 0.074(3) Uani 1 1 d . U . . .
H10D H 0.7957 0.6660 0.7910 0.111 Uiso 1 1 calc R . . . .
O12 O 0.9459(4) 0.8893(3) 0.8182(6) 0.191(7) Uani 1 1 d . . . . .
O12A O 1.0191(3) 0.6637(2) 0.8822(3) 0.111(4) Uani 1 1 d . . . . .
O13 O 0.8862(4) 0.58951(19) 1.0531(4) 0.091(3) Uani 1 1 d . . . . .
O14 O 0.6205(4) 0.4940(4) 0.8587(5) 0.171(6) Uani 1 1 d . . . . .
O14S O 0.5602(3) 0.7094(2) 0.7694(4) 0.117(4) Uani 1 1 d . . . . .
O15 O 0.7760(4) 0.6801(2) 0.6563(4) 0.138(4) Uani 1 1 d . . . . .
O17 O 0.8210(6) 0.8471(3) 0.6149(5) 0.204(7) Uani 1 1 d . . . . .
O18 O 0.6203(5) 0.6212(3) 0.6520(5) 0.195(7) Uani 1 1 d . . . . .
O19 O 1.0127(4) 0.5411(2) 0.9396(4) 0.109(4) Uani 1 1 d . . . . .
O20 O 0.9414(3) 0.7570(2) 0.9273(4) 0.102(3) Uani 1 1 d . . . . .
O25 O 0.6245(4) 0.7578(3) 0.5735(4) 0.151(5) Uani 1 1 d . . . . .
O26 O 1.0124(3) 0.7156(2) 0.8952(3) 0.104(3) Uani 1 1 d . . . . .
O28 O 0.6971(4) 0.6183(3) 0.6400(5) 0.169(5) Uani 1 1 d . . . . .
O30 O 0.9341(3) 0.4902(2) 0.7290(4) 0.104(4) Uani 1 1 d . . . . .
O45 O 0.5788(4) 0.8367(2) 0.8314(4) 0.107(3) Uani 1 1 d . . . . .
O48 O 0.5562(3) 0.6752(2) 0.7125(4) 0.109(4) Uani 1 1 d . . . . .
O52 O 0.8678(4) 0.5944(3) 0.6685(3) 0.120(4) Uani 1 1 d . U . . .
O56 O 0.8661(4) 0.6469(2) 0.6720(3) 0.124(4) Uani 1 1 d . U . . .
O58 O 0.6513(4) 0.5651(2) 0.6613(4) 0.152(5) Uani 1 1 d . . . . .
O63 O 0.6313(4) 0.7058(2) 0.5886(4) 0.143(5) Uani 1 1 d . . . . .
O64A O 0.9265(4) 0.9397(3) 0.8219(6) 0.205(8) Uani 1 1 d . . . . .
O66 O 0.6843(5) 0.7332(3) 0.5685(4) 0.153(5) Uani 1 1 d . . . . .
O68 O 0.9154(4) 0.6958(2) 0.7157(4) 0.128(4) Uani 1 1 d . . . . .
O98 O 0.9407(4) 0.9071(4) 0.8869(7) 0.216(9) Uani 1 1 d . . . . .
O111 O 0.8824(6) 0.8250(4) 0.6688(6) 0.197(8) Uani 1 1 d . . . . .
O117 O 0.6977(6) 0.6656(4) 0.5816(6) 0.212(7) Uani 1 1 d . . . . .
O129 O 0.5752(6) 0.6656(5) 0.6055(8) 0.281(10) Uani 1 1 d . . . . .
O139 O 0.6600(5) 0.4778(3) 0.9282(6) 0.177(6) Uani 1 1 d . . . . .
O143 O 0.8256(5) 0.7947(4) 0.6209(5) 0.188(7) Uani 1 1 d . . . . .
O165 O 0.8253(7) 0.6988(5) 0.6067(7) 0.264(9) Uani 1 1 d . . . . .
O202 O 0.8710(7) 0.7444(3) 0.6545(7) 0.250(10) Uani 1 1 d . . . . .
N1A N 0.6747(5) 0.9245(3) 0.8202(6) 0.114(5) Uani 1 1 d . U . . .
H1A H 0.6948 0.9189 0.8119 0.137 Uiso 1 1 calc R . . . .
N1D N 0.9101(5) 0.4516(3) 0.8900(6) 0.116(5) Uani 1 1 d . . . . .
H1D H 0.8841 0.4549 0.8769 0.139 Uiso 1 1 calc R . . . .
N2A N 0.7343(5) 0.8982(2) 0.7215(5) 0.085(4) Uani 1 1 d . . . . .
H2A H 0.7298 0.8986 0.7454 0.103 Uiso 1 1 calc R . . . .
N2D N 0.7886(4) 0.4751(2) 0.7898(5) 0.084(4) Uani 1 1 d . . . . .
H2D H 0.8072 0.4756 0.8147 0.101 Uiso 1 1 calc R . . . .
N3A N 0.7526(4) 0.8703(2) 0.8537(4) 0.077(4) Uani 1 1 d . . . . .
H3A H 0.7465 0.8668 0.8270 0.092 Uiso 1 1 calc R . . . .
N3D N 0.8418(4) 0.5054(2) 0.9257(4) 0.081(4) Uani 1 1 d . . . . .
H3D H 0.8361 0.5067 0.8986 0.097 Uiso 1 1 calc R . . . .
N4A N 0.6899(5) 0.8297(2) 0.7253(4) 0.082(4) Uani 1 1 d . U . . .
H4A H 0.7085 0.8332 0.7495 0.098 Uiso 1 1 calc R . . . .
N4B N 0.7719(4) 0.8254(2) 0.7421(4) 0.077(3) Uani 1 1 d . U . . .
N4D N 0.8453(4) 0.54220(19) 0.8008(4) 0.075(3) Uani 1 1 d . . . . .
H4D H 0.8367 0.5402 0.8221 0.090 Uiso 1 1 calc R . . . .
N5A N 0.8126(4) 0.8161(2) 0.8234(5) 0.087(4) Uani 1 1 d . . . . .
H5A H 0.7866 0.8135 0.8095 0.105 Uiso 1 1 calc R . . . .
N5D N 0.7656(4) 0.5603(2) 0.8822(6) 0.079(3) Uani 1 1 d . U . . .
H5D H 0.7849 0.5631 0.8714 0.094 Uiso 1 1 calc R . . . .
N5E N 0.8404(6) 0.5821(2) 0.9224(4) 0.070(3) Uani 1 1 d . . . . .
N6A N 0.6937(3) 0.7690(2) 0.7868(5) 0.069(3) Uani 1 1 d . . . . .
H6A H 0.7191 0.7719 0.7883 0.083 Uiso 1 1 calc R . . . .
N6B N 0.7269(4) 0.7565(2) 0.7271(4) 0.078(3) Uani 1 1 d . U . . .
N6D N 0.8808(4) 0.60262(19) 0.8729(5) 0.073(3) Uani 1 1 d . . . . .
H6D H 0.8545 0.5998 0.8660 0.087 Uiso 1 1 calc R . . . .
N7A N 0.8088(4) 0.7534(2) 0.7567(5) 0.084(4) Uani 1 1 d . . . . .
H7A H 0.7916 0.7545 0.7706 0.101 Uiso 1 1 calc R . . . .
N7B N 0.8242(4) 0.7422(2) 0.8370(4) 0.073(3) Uani 1 1 d . U . . .
N7D N 0.7465(4) 0.6230(2) 0.8030(5) 0.077(3) Uani 1 1 d . . . . .
H7D H 0.7700 0.6275 0.8215 0.093 Uiso 1 1 calc R . . . .
N7E N 0.7624(3) 0.6381(2) 0.8837(4) 0.064(3) Uani 1 1 d . U . . .
N8A N 0.7639(4) 0.7153(2) 0.8570(4) 0.065(3) Uani 1 1 d . . . . .
H8A H 0.7677 0.7130 0.8330 0.078 Uiso 1 1 calc R . . . .
N8B N 0.7122(3) 0.6944(2) 0.7845(4) 0.072(3) Uani 1 1 d . U . . .
N8D N 0.8380(4) 0.6586(2) 0.9225(4) 0.067(3) Uani 1 1 d . . . . .
H8D H 0.8245 0.6576 0.8957 0.080 Uiso 1 1 calc R . . . .
C0A C 0.7293(9) 0.9457(4) 0.8747(6) 0.155(9) Uani 1 1 d . . . . .
H0AA H 0.7404 0.9359 0.9016 0.232 Uiso 1 1 calc GR . . . .
H0AB H 0.7347 0.9661 0.8785 0.232 Uiso 1 1 calc GR . . . .
H0AC H 0.7422 0.9381 0.8552 0.232 Uiso 1 1 calc GR . . . .
C0D C 0.8810(7) 0.4336(4) 0.9442(7) 0.141(8) Uani 1 1 d . . . . .
H0DA H 0.8795 0.4132 0.9493 0.211 Uiso 1 1 calc GR . . . .
H0DB H 0.8561 0.4396 0.9221 0.211 Uiso 1 1 calc GR . . . .
H0DC H 0.8836 0.4442 0.9698 0.211 Uiso 1 1 calc GR . . . .
C1A C 0.6858(8) 0.9410(5) 0.8579(9) 0.123(8) Uani 1 1 d . . . . .
C1B C 0.6343(3) 0.91592(17) 0.7942(3) 0.129(5) Uani 1 1 d . U . . .
C2B C 0.5995(4) 0.91644(19) 0.8072(4) 0.153(6) Uani 1 1 d G U . . .
H2B H 0.6022 0.9220 0.8348 0.183 Uiso 1 1 calc R . . . .
C3B C 0.5609(3) 0.9086(2) 0.7789(5) 0.176(8) Uani 1 1 d G U . . .
H3B H 0.5376 0.9090 0.7875 0.211 Uiso 1 1 calc R . . . .
C4B C 0.5570(2) 0.90029(19) 0.7376(4) 0.176(7) Uani 1 1 d G U . . .
H4B H 0.5311 0.8951 0.7187 0.211 Uiso 1 1 calc R . . . .
C5B C 0.5917(2) 0.89977(13) 0.7247(3) 0.142(5) Uani 1 1 d G U . . .
C6B C 0.6304(2) 0.90759(11) 0.7530(3) 0.116(5) Uani 1 1 d G U . . .
N1B N 0.6651(2) 0.90707(15) 0.7400(3) 0.099(4) Uani 1 1 d G U . . .
C7B C 0.6612(3) 0.89874(16) 0.6988(3) 0.107(5) Uani 1 1 d G U . . .
C8B C 0.6226(4) 0.89092(17) 0.6705(3) 0.128(5) Uani 1 1 d G U . . .
H8B H 0.6199 0.8853 0.6428 0.153 Uiso 1 1 calc R . . . .
C9B C 0.5878(3) 0.89144(18) 0.6834(3) 0.145(6) Uani 1 1 d G U . . .
C1D C 0.9181(8) 0.4397(3) 0.9307(7) 0.133(10) Uani 1 1 d . . . . .
C1E C 0.9357(4) 0.45921(16) 0.8663(3) 0.103(6) Uani 1 1 d . U . . .
C2E C 0.9789(4) 0.45838(18) 0.8803(3) 0.114(6) Uani 1 1 d G U . . .
H2E H 0.9935 0.4532 0.9083 0.136 Uiso 1 1 calc R . . . .
C3E C 1.0002(2) 0.46525(18) 0.8525(4) 0.114(6) Uani 1 1 d G U . . .
H3E H 1.0290 0.4647 0.8619 0.137 Uiso 1 1 calc R . . . .
C4E C 0.9783(2) 0.47296(17) 0.8107(4) 0.112(6) Uani 1 1 d G U . . .
H4E H 0.9925 0.4776 0.7921 0.134 Uiso 1 1 calc R . . . .
C5E C 0.9351(2) 0.47379(11) 0.7967(3) 0.093(5) Uani 1 1 d G U . . .
C6E C 0.9138(2) 0.46692(10) 0.8245(2) 0.083(5) Uani 1 1 d G U . . .
N1E N 0.8706(2) 0.46776(14) 0.8104(3) 0.092(4) Uani 1 1 d G U . . .
C7E C 0.8488(2) 0.47546(15) 0.7686(4) 0.095(5) Uani 1 1 d G U . . .
C8E C 0.8700(3) 0.48234(16) 0.7408(3) 0.084(5) Uani 1 1 d G U . . .
H8E H 0.8554 0.4875 0.7129 0.101 Uiso 1 1 calc R . . . .
C9E C 0.9132(3) 0.48150(16) 0.7548(3) 0.088(5) Uani 1 1 d G U . . .
C2A C 0.6996(6) 0.8995(3) 0.6880(8) 0.097(6) Uani 1 1 d . . . . .
C2D C 0.8030(5) 0.4739(3) 0.7569(8) 0.091(6) Uani 1 1 d . . . . .
C3A C 0.7894(6) 0.8826(3) 0.8719(7) 0.082(5) Uani 1 1 d . . . . .
C3D C 0.8122(7) 0.4952(3) 0.9382(7) 0.094(6) Uani 1 1 d . . . . .
C4A C 0.6501(6) 0.8292(3) 0.7250(6) 0.070(4) Uani 1 1 d . U . . .
C4BA C 0.5443(8) 0.8698(5) 0.6128(11) 0.26(2) Uani 1 1 d . U . . .
H4BA H 0.5509 0.8846 0.5958 0.393 Uiso 1 1 calc GR . . . .
H4BB H 0.5163 0.8632 0.5993 0.393 Uiso 1 1 calc GR . . . .
H4BC H 0.5631 0.8537 0.6160 0.393 Uiso 1 1 calc GR . . . .
C4D C 0.8881(6) 0.5405(3) 0.8120(6) 0.078(5) Uani 1 1 d . . . . .
C5A C 0.8363(6) 0.8233(3) 0.8000(6) 0.087(5) Uani 1 1 d . . . . .
C5D C 0.7281(6) 0.5528(3) 0.8538(6) 0.076(5) Uani 1 1 d . U . . .
C6A C 0.6853(6) 0.7735(3) 0.8235(5) 0.070(4) Uani 1 1 d . . . . .
C6D C 0.9013(6) 0.5992(3) 0.9145(7) 0.088(6) Uani 1 1 d . . . . .
C7A C 0.7910(7) 0.7503(3) 0.7145(7) 0.102(6) Uani 1 1 d . . . . .
C7D C 0.7472(5) 0.6177(3) 0.7633(6) 0.067(4) Uani 1 1 d . . . . .
C8 C 0.9118(5) 0.5026(4) 0.6865(6) 0.116(6) Uani 1 1 d . . . . .
H8C H 0.8939 0.4880 0.6691 0.175 Uiso 1 1 calc GR . . . .
H8F H 0.9315 0.5088 0.6734 0.175 Uiso 1 1 calc GR . . . .
H8G H 0.8954 0.5189 0.6895 0.175 Uiso 1 1 calc GR . . . .
C8A C 0.7963(6) 0.7257(3) 0.8876(6) 0.081(5) Uani 1 1 d . . . . .
C8D C 0.8158(5) 0.6527(3) 0.9475(6) 0.065(4) Uani 1 1 d . . . . .
C9A C 0.7045(7) 0.6822(3) 0.7114(6) 0.081(5) Uani 1 1 d . . . . .
C9D C 0.8373(5) 0.6845(3) 0.7838(6) 0.075(4) Uani 1 1 d . U . . .
C10B C 0.7760(3) 0.89631(16) 0.7261(4) 0.087(5) Uani 1 1 d . . . . .
C11B C 0.7929(5) 0.90006(17) 0.6938(3) 0.102(6) Uani 1 1 d G . . . .
H11B H 0.7756 0.9004 0.6655 0.123 Uiso 1 1 calc R . . . .
C12B C 0.8356(5) 0.90328(17) 0.7036(4) 0.132(8) Uani 1 1 d G . . . .
H12B H 0.8468 0.9058 0.6820 0.159 Uiso 1 1 calc R . . . .
C13B C 0.8614(4) 0.90275(17) 0.7458(5) 0.125(8) Uani 1 1 d G . . . .
H13B H 0.8900 0.9049 0.7524 0.150 Uiso 1 1 calc R . . . .
C14B C 0.8446(2) 0.89900(11) 0.7782(4) 0.105(6) Uani 1 1 d G . . . .
C15B C 0.8019(2) 0.89578(10) 0.7683(3) 0.087(5) Uani 1 1 d G . . . .
N2B N 0.7851(3) 0.89203(15) 0.8007(4) 0.087(4) Uani 1 1 d G . . . .
C16B C 0.8109(4) 0.89150(16) 0.8429(4) 0.106(6) Uani 1 1 d G . . . .
C17B C 0.8536(4) 0.89472(17) 0.8528(3) 0.110(6) Uani 1 1 d G . . . .
H17B H 0.8709 0.8944 0.8810 0.131 Uiso 1 1 calc R . . . .
C18B C 0.8704(3) 0.89847(17) 0.8204(4) 0.116(7) Uani 1 1 d G . . . .
C10E C 0.7469(3) 0.47578(15) 0.7888(3) 0.090(5) Uani 1 1 d . U . . .
C11E C 0.7124(4) 0.47112(16) 0.7528(3) 0.100(5) Uani 1 1 d G U . . .
H11E H 0.7157 0.4693 0.7263 0.120 Uiso 1 1 calc R . . . .
C12E C 0.6730(3) 0.46910(16) 0.7563(3) 0.113(6) Uani 1 1 d G U . . .
H12E H 0.6500 0.4660 0.7322 0.135 Uiso 1 1 calc R . . . .
C13E C 0.6681(2) 0.47175(16) 0.7959(4) 0.111(6) Uani 1 1 d G U . . .
H13E H 0.6418 0.4704 0.7983 0.134 Uiso 1 1 calc R . . . .
C14E C 0.7026(2) 0.47641(11) 0.8320(3) 0.100(5) Uani 1 1 d G U . . .
C15E C 0.7419(2) 0.47842(10) 0.8284(3) 0.092(5) Uani 1 1 d G U . . .
N2E N 0.7764(2) 0.48309(14) 0.8645(3) 0.092(4) Uani 1 1 d G U . . .
C16E C 0.7715(3) 0.48573(15) 0.9041(3) 0.107(6) Uani 1 1 d G U . . .
C17E C 0.7321(4) 0.48372(16) 0.9077(3) 0.101(5) Uani 1 1 d G U . . .
H17E H 0.7288 0.4855 0.9342 0.122 Uiso 1 1 calc R . . . .
C18E C 0.6977(3) 0.47905(16) 0.8716(4) 0.110(6) Uani 1 1 d G U . . .
C19B C 0.7217(2) 0.86208(15) 0.8713(4) 0.086(5) Uani 1 1 d . . . . .
C20B C 0.7219(4) 0.86740(16) 0.9124(3) 0.101(6) Uani 1 1 d G . . . .
H20B H 0.7459 0.8741 0.9330 0.121 Uiso 1 1 calc R . . . .
C21B C 0.6861(5) 0.86275(17) 0.9227(3) 0.102(6) Uani 1 1 d G . . . .
H21B H 0.6862 0.8663 0.9503 0.123 Uiso 1 1 calc R . . . .
C22B C 0.6501(4) 0.85277(17) 0.8919(3) 0.092(5) Uani 1 1 d G . . . .
H22B H 0.6262 0.8497 0.8989 0.111 Uiso 1 1 calc R . . . .
C23B C 0.6499(2) 0.84745(12) 0.8508(3) 0.075(4) Uani 1 1 d G . . . .
C24B C 0.6857(2) 0.85210(10) 0.8405(3) 0.071(4) Uani 1 1 d G . . . .
N3B N 0.6855(3) 0.84678(14) 0.7993(3) 0.073(3) Uani 1 1 d G . . . .
C25B C 0.6495(4) 0.83680(15) 0.7685(3) 0.079(5) Uani 1 1 d G . . . .
C26B C 0.6138(3) 0.83215(16) 0.7789(3) 0.078(4) Uani 1 1 d G . . . .
H26B H 0.5897 0.8255 0.7583 0.094 Uiso 1 1 calc R . . . .
C27B C 0.6140(2) 0.83747(16) 0.8200(4) 0.095(5) Uani 1 1 d G . . . .
C19E C 0.8819(2) 0.51450(14) 0.9503(3) 0.079(4) Uani 1 1 d . U . . .
C20E C 0.9000(3) 0.51173(15) 0.9942(3) 0.091(4) Uani 1 1 d G U . . .
H20E H 0.8840 0.5059 1.0105 0.110 Uiso 1 1 calc R . . . .
C21E C 0.9421(3) 0.51767(15) 1.0136(2) 0.103(5) Uani 1 1 d G U . . .
H21E H 0.9542 0.5158 1.0429 0.124 Uiso 1 1 calc R . . . .
C22E C 0.9660(2) 0.52637(15) 0.9891(2) 0.101(5) Uani 1 1 d G U . . .
H22E H 0.9941 0.5303 1.0021 0.122 Uiso 1 1 calc R . . . .
C23E C 0.94788(18) 0.52915(10) 0.9453(2) 0.086(4) Uani 1 1 d G U . . .
C24E C 0.90585(18) 0.52321(9) 0.9259(2) 0.076(4) Uani 1 1 d G U . . .
N3E N 0.8878(2) 0.52598(13) 0.8820(2) 0.071(3) Uani 1 1 d G U . . .
C25E C 0.9117(3) 0.53469(14) 0.8576(2) 0.075(4) Uani 1 1 d G U . . .
C26E C 0.9537(3) 0.54063(15) 0.8769(3) 0.083(4) Uani 1 1 d G U . . .
H26E H 0.9697 0.5465 0.8606 0.100 Uiso 1 1 calc R . . . .
C27E C 0.97181(19) 0.53785(15) 0.9208(3) 0.086(4) Uani 1 1 d G U . . .
C28B C 0.7048(5) 0.8252(3) 0.6908(6) 0.083(4) Uani 1 1 d . U . . .
C28E C 0.81414(18) 0.54621(14) 0.7636(3) 0.082(4) Uani 1 1 d . U . . .
C29E C 0.8192(3) 0.54545(15) 0.7239(3) 0.095(4) Uani 1 1 d G U . . .
H29E H 0.8457 0.5454 0.7219 0.115 Uiso 1 1 calc R . . . .
C30E C 0.7846(3) 0.54469(16) 0.6872(3) 0.100(5) Uani 1 1 d G U . . .
H30E H 0.7879 0.5442 0.6607 0.120 Uiso 1 1 calc R . . . .
C31E C 0.7449(3) 0.54469(16) 0.6902(2) 0.104(5) Uani 1 1 d G U . . .
H31E H 0.7217 0.5442 0.6657 0.124 Uiso 1 1 calc R . . . .
C32E C 0.73983(19) 0.54545(10) 0.7299(2) 0.089(4) Uani 1 1 d G U . . .
C33E C 0.77446(18) 0.54621(9) 0.7667(2) 0.082(4) Uani 1 1 d G U . . .
N4E N 0.7694(2) 0.54698(14) 0.8064(2) 0.084(3) Uani 1 1 d G U . . .
C34E C 0.7297(3) 0.54698(15) 0.8094(3) 0.090(4) Uani 1 1 d G U . . .
C35E C 0.6951(2) 0.54622(15) 0.7727(3) 0.094(4) Uani 1 1 d G U . . .
H35E H 0.6686 0.5462 0.7747 0.112 Uiso 1 1 calc R . . . .
C36E C 0.70016(18) 0.54545(15) 0.7329(3) 0.100(5) Uani 1 1 d G U . . .
C29B C 0.6788(6) 0.8218(3) 0.6498(6) 0.102(5) Uani 1 1 d . U . . .
H29B H 0.6501 0.8212 0.6433 0.123 Uiso 1 1 calc R . . . .
C30B C 0.6981(7) 0.8192(3) 0.6166(6) 0.117(5) Uani 1 1 d . U . . .
H30B H 0.6811 0.8164 0.5886 0.141 Uiso 1 1 calc R . . . .
C31B C 0.7408(7) 0.8209(4) 0.6253(7) 0.124(6) Uani 1 1 d . U . . .
H31B H 0.7518 0.8201 0.6033 0.148 Uiso 1 1 calc R . . . .
C32B C 0.7664(7) 0.8236(3) 0.6668(6) 0.099(4) Uani 1 1 d . U . . .
C33B C 0.7483(5) 0.8249(3) 0.7000(6) 0.078(4) Uani 1 1 d . U . . .
C34B C 0.8130(6) 0.8250(3) 0.7527(6) 0.086(4) Uani 1 1 d . U . . .
C35B C 0.8349(6) 0.8251(3) 0.7218(7) 0.104(5) Uani 1 1 d . U . . .
H35B H 0.8637 0.8260 0.7296 0.124 Uiso 1 1 calc R . . . .
C36B C 0.8088(7) 0.8237(4) 0.6796(7) 0.119(6) Uani 1 1 d . U . . .
C37B C 0.8244(2) 0.81212(14) 0.8674(3) 0.079(4) Uani 1 1 d . U . . .
C38B C 0.8610(2) 0.82033(15) 0.8989(3) 0.094(5) Uani 1 1 d G U . . .
H38B H 0.8835 0.8267 0.8915 0.113 Uiso 1 1 calc R . . . .
C39B C 0.8639(2) 0.81897(15) 0.9415(3) 0.101(5) Uani 1 1 d G U . . .
H39B H 0.8884 0.8245 0.9626 0.122 Uiso 1 1 calc R . . . .
C40B C 0.8302(2) 0.80940(15) 0.9526(2) 0.099(4) Uani 1 1 d G U . . .
H40B H 0.8322 0.8085 0.9811 0.119 Uiso 1 1 calc R . . . .
C41B C 0.7936(2) 0.80118(11) 0.92109(19) 0.081(4) Uani 1 1 d G U . . .
C42B C 0.79069(18) 0.80254(9) 0.8785(2) 0.074(4) Uani 1 1 d G U . . .
N5B N 0.7541(2) 0.79433(13) 0.8470(2) 0.071(3) Uani 1 1 d G U . . .
C43B C 0.72042(18) 0.78476(13) 0.8581(3) 0.069(4) Uani 1 1 d G U . . .
C44B C 0.7234(2) 0.78339(15) 0.9007(3) 0.079(4) Uani 1 1 d G U . . .
H44B H 0.7008 0.7770 0.9081 0.095 Uiso 1 1 calc R . . . .
C45B C 0.7600(2) 0.79161(15) 0.9322(2) 0.080(4) Uani 1 1 d G U . . .
C37E C 0.7776(7) 0.5641(3) 0.9258(8) 0.081(6) Uani 1 1 d . . . . .
C38E C 0.7517(6) 0.5583(3) 0.9474(8) 0.092(6) Uani 1 1 d . . . . .
H38E H 0.7248 0.5521 0.9331 0.110 Uiso 1 1 calc R . . . .
C39 C 0.9275(5) 0.6011(3) 1.0740(5) 0.111(6) Uani 1 1 d . . . . .
H39A H 0.9300 0.6196 1.0617 0.166 Uiso 1 1 calc GR . . . .
H39C H 0.9478 0.5879 1.0702 0.166 Uiso 1 1 calc GR . . . .
H39D H 0.9320 0.6035 1.1038 0.166 Uiso 1 1 calc GR . . . .
C39E C 0.7654(7) 0.5617(3) 0.9914(9) 0.102(6) Uani 1 1 d . . . . .
H39E H 0.7473 0.5578 1.0064 0.122 Uiso 1 1 calc R . . . .
C40E C 0.8063(8) 0.5710(3) 1.0137(6) 0.100(5) Uani 1 1 d . . . . .
H40E H 0.8153 0.5726 1.0432 0.120 Uiso 1 1 calc R . . . .
C41E C 0.8328(7) 0.5779(3) 0.9915(8) 0.073(4) Uani 1 1 d . . . . .
C42E C 0.8174(6) 0.5751(3) 0.9487(9) 0.075(5) Uani 1 1 d . . . . .
C43E C 0.8787(7) 0.5908(3) 0.9421(8) 0.065(4) Uani 1 1 d . . . . .
C44E C 0.8969(5) 0.5936(3) 0.9848(8) 0.075(4) Uani 1 1 d . . . . .
H44E H 0.9241 0.6000 0.9965 0.089 Uiso 1 1 calc R . . . .
C45E C 0.8742(8) 0.5868(3) 1.0099(7) 0.080(5) Uani 1 1 d . . . . .
C46B C 0.6666(5) 0.7601(3) 0.7466(6) 0.076(4) Uani 1 1 d . U . . .
C46E C 0.8940(2) 0.61016(14) 0.83712(19) 0.072(4) Uani 1 1 d . U . . .
C47E C 0.9349(2) 0.61066(15) 0.8378(3) 0.082(4) Uani 1 1 d G U . . .
H47E H 0.9565 0.6087 0.8635 0.098 Uiso 1 1 calc R . . . .
C48E C 0.94350(19) 0.61403(15) 0.8001(3) 0.088(4) Uani 1 1 d G U . . .
H48E H 0.9709 0.6144 0.8005 0.105 Uiso 1 1 calc R . . . .
C49E C 0.9111(2) 0.61691(15) 0.7617(3) 0.089(4) Uani 1 1 d G U . . .
H49E H 0.9169 0.6192 0.7365 0.107 Uiso 1 1 calc R . . . .
C50E C 0.8702(2) 0.61641(10) 0.76105(19) 0.079(4) Uani 1 1 d G U . . .
C51E C 0.86159(19) 0.61303(9) 0.79875(18) 0.067(3) Uani 1 1 d G U . . .
N6E N 0.8206(2) 0.61254(13) 0.7981(2) 0.072(3) Uani 1 1 d G U . . .
C52E C 0.78829(18) 0.61541(14) 0.7597(3) 0.072(4) Uani 1 1 d G U . . .
C53E C 0.7969(2) 0.61878(15) 0.7220(2) 0.084(4) Uani 1 1 d G U . . .
H53E H 0.7752 0.6207 0.6963 0.101 Uiso 1 1 calc R . . . .
C54E C 0.8378(2) 0.61928(15) 0.72268(18) 0.085(4) Uani 1 1 d G U . . .
C47B C 0.6233(4) 0.7554(3) 0.7375(5) 0.082(4) Uani 1 1 d . U . . .
H47B H 0.6107 0.7576 0.7582 0.099 Uiso 1 1 calc R . . . .
C48B C 0.6002(5) 0.7472(3) 0.6949(6) 0.093(5) Uani 1 1 d . U . . .
H48B H 0.5719 0.7439 0.6882 0.112 Uiso 1 1 calc R . . . .
C49B C 0.6164(5) 0.7440(3) 0.6641(6) 0.092(5) Uani 1 1 d . U . . .
H49B H 0.5993 0.7393 0.6367 0.110 Uiso 1 1 calc R . . . .
C50B C 0.6583(5) 0.7475(3) 0.6724(6) 0.089(4) Uani 1 1 d . U . . .
C51B C 0.6849(5) 0.7547(3) 0.7152(5) 0.076(4) Uani 1 1 d . U . . .
C52B C 0.7450(5) 0.7510(3) 0.6998(6) 0.075(4) Uani 1 1 d . U . . .
C53B C 0.7232(5) 0.7453(3) 0.6565(5) 0.088(4) Uani 1 1 d . U . . .
H53B H 0.7374 0.7428 0.6374 0.106 Uiso 1 1 calc R . . . .
C54B C 0.6816(5) 0.7434(3) 0.6434(5) 0.089(4) Uani 1 1 d . U . . .
C55B C 0.8509(5) 0.7553(3) 0.7820(6) 0.080(4) Uani 1 1 d . U . . .
C55E C 0.7122(5) 0.6222(3) 0.8187(5) 0.074(4) Uani 1 1 d . U . . .
C56B C 0.8822(5) 0.7609(3) 0.7664(6) 0.097(5) Uani 1 1 d . U . . .
H56B H 0.8775 0.7627 0.7374 0.117 Uiso 1 1 calc R . . . .
C56E C 0.6729(5) 0.6149(3) 0.7965(5) 0.084(4) Uani 1 1 d . U . . .
H56E H 0.6659 0.6108 0.7676 0.101 Uiso 1 1 calc R . . . .
C57B C 0.9230(6) 0.7641(3) 0.7975(7) 0.109(5) Uani 1 1 d . U . . .
H57B H 0.9451 0.7676 0.7876 0.131 Uiso 1 1 calc R . . . .
C57E C 0.6433(5) 0.6134(3) 0.8150(5) 0.085(4) Uani 1 1 d . U . . .
H57E H 0.6163 0.6088 0.7983 0.101 Uiso 1 1 calc R . . . .
C58B C 0.9314(5) 0.7624(3) 0.8405(7) 0.103(5) Uani 1 1 d . U . . .
H58B H 0.9581 0.7657 0.8593 0.124 Uiso 1 1 calc R . . . .
C58E C 0.6520(5) 0.6184(3) 0.8575(5) 0.084(4) Uani 1 1 d . U . . .
H58E H 0.6313 0.6169 0.8699 0.101 Uiso 1 1 calc R . . . .
C59B C 0.8985(5) 0.7554(3) 0.8555(6) 0.086(4) Uani 1 1 d . U . . .
C59E C 0.6928(4) 0.6259(3) 0.8819(5) 0.071(3) Uani 1 1 d . U . . .
C60B C 0.8574(5) 0.7510(3) 0.8259(5) 0.077(4) Uani 1 1 d . U . . .
C60E C 0.7227(4) 0.6292(3) 0.8623(5) 0.065(3) Uani 1 1 d . U . . .
C61B C 0.8324(5) 0.7375(3) 0.8785(5) 0.069(4) Uani 1 1 d . U . . .
C61E C 0.7732(5) 0.6432(3) 0.9257(5) 0.066(4) Uani 1 1 d . U . . .
C62B C 0.8704(5) 0.7422(3) 0.9094(5) 0.083(4) Uani 1 1 d . U . . .
H62B H 0.8732 0.7387 0.9378 0.100 Uiso 1 1 calc R . . . .
C62E C 0.7456(4) 0.6407(3) 0.9475(5) 0.072(4) Uani 1 1 d . U . . .
H62E H 0.7539 0.6449 0.9765 0.087 Uiso 1 1 calc R . . . .
C63B C 0.9029(5) 0.7517(3) 0.8997(6) 0.088(4) Uani 1 1 d . U . . .
C63E C 0.7065(5) 0.6322(3) 0.9269(5) 0.078(4) Uani 1 1 d . U . . .
C64B C 0.7246(5) 0.7075(3) 0.8572(5) 0.067(4) Uani 1 1 d . U . . .
C64E C 0.8810(2) 0.66630(13) 0.9331(2) 0.066(3) Uani 1 1 d . U . . .
C65E C 0.9110(3) 0.66505(14) 0.9732(2) 0.074(4) Uani 1 1 d G U . . .
H65E H 0.9034 0.6605 0.9969 0.088 Uiso 1 1 calc R . . . .
C66E C 0.9524(2) 0.67053(14) 0.97808(19) 0.083(4) Uani 1 1 d G U . . .
H66E H 0.9725 0.6697 1.0049 0.099 Uiso 1 1 calc R . . . .
C67E C 0.96375(17) 0.67726(14) 0.9428(2) 0.080(4) Uani 1 1 d G U . . .
H67E H 0.9914 0.6809 0.9460 0.097 Uiso 1 1 calc R . . . .
C68E C 0.93371(15) 0.67851(9) 0.9026(2) 0.064(3) Uani 1 1 d G U . . .
C69E C 0.89232(15) 0.67303(8) 0.89777(19) 0.064(3) Uani 1 1 d G U . . .
N8E N 0.86227(16) 0.67429(12) 0.8576(2) 0.065(3) Uani 1 1 d G U . . .
C70E C 0.8736(2) 0.68102(13) 0.82230(19) 0.072(4) Uani 1 1 d G U . . .
C71E C 0.9150(3) 0.68649(14) 0.8271(2) 0.075(4) Uani 1 1 d G U . . .
H71E H 0.9226 0.6910 0.8035 0.090 Uiso 1 1 calc R . . . .
C72E C 0.94506(19) 0.68524(14) 0.8673(2) 0.073(4) Uani 1 1 d G U . . .
C65B C 0.7115(4) 0.7101(3) 0.8901(5) 0.075(4) Uani 1 1 d . U . . .
H65B H 0.7299 0.7160 0.9163 0.090 Uiso 1 1 calc R . . . .
C66B C 0.6691(5) 0.7040(3) 0.8860(5) 0.081(4) Uani 1 1 d . U . . .
H66B H 0.6601 0.7056 0.9094 0.097 Uiso 1 1 calc R . . . .
C67B C 0.6420(5) 0.6956(3) 0.8473(5) 0.082(4) Uani 1 1 d . U . . .
H67B H 0.6145 0.6918 0.8447 0.099 Uiso 1 1 calc R . . . .
C68B C 0.6543(5) 0.6927(3) 0.8116(5) 0.077(4) Uani 1 1 d . U . . .
C69B C 0.6970(5) 0.6978(3) 0.8170(5) 0.067(3) Uani 1 1 d . U . . .
C70B C 0.6869(5) 0.6861(3) 0.7467(6) 0.077(4) Uani 1 1 d . U . . .
C71B C 0.6435(5) 0.6810(3) 0.7383(5) 0.086(4) Uani 1 1 d . U . . .
H71B H 0.6267 0.6752 0.7113 0.103 Uiso 1 1 calc R . . . .
C72B C 0.6266(5) 0.6847(3) 0.7706(6) 0.085(4) Uani 1 1 d . U . . .
C84 C 0.6877(5) 0.6306(4) 0.9896(6) 0.113(6) Uani 1 1 d . . . . .
H84A H 0.6639 0.6297 0.9989 0.170 Uiso 1 1 calc GR . . . .
H84B H 0.7018 0.6488 0.9982 0.170 Uiso 1 1 calc GR . . . .
H84C H 0.7062 0.6149 1.0021 0.170 Uiso 1 1 calc GR . . . .
C138 C 0.9488(5) 0.7543(3) 0.9733(6) 0.110(6) Uani 1 1 d . . . . .
H13A H 0.9415 0.7350 0.9795 0.165 Uiso 1 1 calc GR . . . .
H13C H 0.9322 0.7682 0.9818 0.165 Uiso 1 1 calc GR . . . .
H13D H 0.9777 0.7578 0.9887 0.165 Uiso 1 1 calc GR . . . .
C142 C 0.5389(7) 0.8311(5) 0.7991(7) 0.153(8) Uani 1 1 d . . . . .
H14A H 0.5349 0.8444 0.7758 0.229 Uiso 1 1 calc GR . . . .
H14B H 0.5172 0.8337 0.8111 0.229 Uiso 1 1 calc GR . . . .
H14C H 0.5382 0.8115 0.7889 0.229 Uiso 1 1 calc GR . . . .
C157 C 0.7253(5) 0.7873(3) 0.9825(5) 0.101(5) Uani 1 1 d . . . . .
H15A H 0.7026 0.7984 0.9639 0.151 Uiso 1 1 calc GR . . . .
H15B H 0.7290 0.7923 1.0115 0.151 Uiso 1 1 calc GR . . . .
H15C H 0.7193 0.7669 0.9782 0.151 Uiso 1 1 calc GR . . . .
C162 C 1.0385(6) 0.5463(4) 0.9154(7) 0.146(8) Uani 1 1 d . . . . .
H16A H 1.0309 0.5336 0.8912 0.219 Uiso 1 1 calc GR . . . .
H16B H 1.0669 0.5428 0.9325 0.219 Uiso 1 1 calc GR . . . .
H16C H 1.0354 0.5662 0.9060 0.219 Uiso 1 1 calc GR . . . .
Ca3G Ca 0.5000 0.56579(12) 0.7500 0.193(3) Uani 1 2 d S T P . .
O9 O 0.5000 0.6185(3) 0.7500 0.128(6) Uani 1 2 d S T P . .
O32 O 0.5546(4) 0.5771(3) 0.7224(5) 0.172(6) Uani 1 1 d . . . . .
O90 O 0.4527(4) 0.5759(3) 0.6770(6) 0.192(7) Uani 1 1 d . . . . .
O0BA O 0.5970(4) 0.7692(2) 0.8726(4) 0.140(4) Uani 1 1 d . . . . .
O0CA O 0.5673(6) 0.8018(4) 0.5540(6) 0.222(7) Uiso 1 1 d . U . . .
O1 O 1.0000 0.8305(5) 0.7500 0.277(16) Uani 1 2 d S TU P . .
O1AA O 1.0059(3) 0.5489(2) 0.7101(4) 0.114(4) Uani 1 1 d . . . . .
O1BA O 0.8654(4) 0.6337(5) 0.5380(5) 0.260(11) Uani 1 1 d . . . . .
O1CA O 1.0271(6) 0.7390(3) 0.7862(7) 0.256(10) Uani 1 1 d . . . . .
O2AA O 0.4624(3) 0.8065(2) 0.8267(4) 0.117(4) Uani 1 1 d . . . . .
O2BA O 0.9916(4) 0.8694(3) 0.7886(5) 0.180(6) Uani 1 1 d . U . . .
O2CA O 0.5981(6) 0.6721(4) 0.9413(6) 0.215(7) Uiso 1 1 d . . . . .
O3 O 0.4772(7) 0.7618(5) 0.7641(7) 0.259(9) Uiso 1 1 d . . . A -1
O3BA O 0.8648(3) 0.7244(3) 1.0081(4) 0.131(4) Uani 1 1 d . . . . .
O3CA O 0.5119(7) 0.7619(5) 0.8098(7) 0.265(9) Uiso 1 1 d . . . A 1
O4BA O 0.9824(4) 0.3920(2) 1.0076(4) 0.167(6) Uani 1 1 d . . . . .
O4CA O 0.9435(6) 0.8350(4) 0.7874(9) 0.309(13) Uani 1 1 d . U . . .
O5BA O 0.9519(3) 0.5961(2) 0.6701(4) 0.141(4) Uani 1 1 d . . . . .
O6BA O 0.5445(4) 0.6256(3) 0.6706(5) 0.164(5) Uani 1 1 d . . . . .
O7AA O 0.6790(7) 0.9970(5) 0.9289(6) 0.256(9) Uiso 1 1 d . U . . .
O7BA O 0.5995(4) 0.7306(3) 0.9393(4) 0.162(5) Uani 1 1 d . . . . .
O7CA O 0.5521(8) 0.6547(6) 0.8591(8) 0.298(11) Uiso 1 1 d . . . B -1
O8AA O 0.9205(3) 0.6887(2) 1.0716(4) 0.122(4) Uani 1 1 d . . . . .
O8BA O 0.4880(5) 0.7350(4) 0.5811(5) 0.204(7) Uani 1 1 d . . . . .
O9AA O 0.5050(4) 0.7962(3) 0.5886(4) 0.150(5) Uani 1 1 d . . . . .
O9BA O 0.4963(4) 0.7076(3) 0.6566(5) 0.204(7) Uani 1 1 d . . . . .
O49 O 0.9709(3) 0.6519(2) 0.7109(4) 0.121(4) Uani 1 1 d . . . . .
O164 O 0.7275(8) 0.5826(6) 0.5869(8) 0.318(12) Uiso 1 1 d . . . . .
O5CA O 0.6239(7) 0.5516(5) 0.8772(7) 0.269(9) Uiso 1 1 d . . . . .
O6CA O 0.5470(8) 0.5229(6) 0.7698(8) 0.322(12) Uiso 1 1 d . . . . .
O5 O 0.7098(8) 0.8965(6) 0.5757(8) 0.314(11) Uiso 1 1 d . . . . .
O9CA O 0.5331(9) 0.6143(7) 0.8762(9) 0.360(14) Uiso 1 1 d . . . . .
O2 O 0.5836(9) 0.8514(7) 0.5278(9) 0.379(15) Uiso 1 1 d . . . . .
O7 O 0.8971(8) 0.6581(8) 0.6049(9) 0.390(18) Uani 1 1 d . . . . .
O8 O 0.5673(8) 0.4935(6) 0.7133(7) 0.308(11) Uiso 1 1 d . . . . .
O10 O 1.0631(10) 0.7642(8) 0.8788(10) 0.417(17) Uiso 1 1 d . . . . .
O16 O 1.0494(8) 0.7362(6) 0.9754(8) 0.311(11) Uiso 1 1 d . . . . .
O1C O 0.8021(9) 0.6411(6) 0.5594(9) 0.353(13) Uiso 1 1 d . . . . .
O1E O 0.6206(8) 0.6297(6) 0.5474(8) 0.343(13) Uiso 1 1 d . . . . .
O1G O 0.5548(12) 0.4283(10) 0.8043(12) 0.49(2) Uiso 1 1 d . . . . .
O1H O 0.7393(9) 0.5258(6) 0.5722(9) 0.353(14) Uiso 1 1 d . . . . .
O1J O 0.7104(9) 0.3944(7) 0.9211(9) 0.376(15) Uiso 1 1 d . . . . .
O1L O 0.5277(9) 0.4976(6) 0.5542(9) 0.345(13) Uiso 1 1 d . . . . .
O1F O 0.6616(11) 0.8632(8) 0.5274(12) 0.443(19) Uiso 1 1 d . . . . .
O1I O 0.6599(14) 0.7914(11) 0.5000(14) 0.56(3) Uiso 1 1 d . . . . .
O0DA O 0.8626(7) 0.4484(5) 1.1015(7) 0.263(9) Uiso 1 1 d . . . . .
O8CA O 1.0567(9) 0.8758(7) 0.7944(11) 0.383(16) Uani 1 1 d . U . . .
O1DA O 0.9486(11) 0.7948(8) 0.7145(11) 0.422(17) Uiso 1 1 d . U . . .
O2DA O 0.5286(10) 0.7062(7) 0.5503(10) 0.387(15) Uiso 1 1 d . . . . .
O_1 O 0.7786(11) 0.4244(9) 0.9914(12) 0.47(2) Uiso 1 1 d . . . . .
O_3 O 0.7001(14) 0.4887(10) 0.6340(14) 0.53(2) Uiso 1 1 d . . . . .
O_4 O 0.5053(10) 0.5175(7) 0.8893(10) 0.408(17) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1G O9A 2.278(12) . ?
Ca1G O18 2.400(14) . ?
Ca1G O28 2.419(13) . ?
Ca1G O63 2.442(12) . ?
Ca1G O117 2.374(18) . ?
Ca1G O129 2.369(19) . ?
Ca1G O1E 2.32(3) . ?
Ca2G O7A 2.478(14) . ?
Ca2G O9D 2.429(13) . ?
Ca2G O15 2.453(14) . ?
Ca2G O56 2.628(13) . ?
Ca2G O68 2.279(13) . ?
Ca2G O165 2.32(2) . ?
Ca2G O202 2.431(14) . ?
S1 O0AA 1.426(13) . ?
S1 O14 1.497(15) . ?
S1 O139 1.405(16) . ?
S1 C18E 1.788(10) . ?
S2 O12 1.465(14) . ?
S2 O64A 1.469(15) . ?
S2 O98 1.523(19) . ?
S2 C18B 1.868(10) . ?
S2A O4 1.473(11) . ?
S2A O12A 1.459(10) . ?
S2A O26 1.457(10) . ?
S2A C72E 1.799(7) . ?
S4 O17 1.438(15) . ?
S4 O111 1.503(18) . ?
S4 O143 1.478(17) . ?
S4 C36B 1.79(2) . ?
S4A O3AA 1.455(10) . ?
S4A O14S 1.452(11) . ?
S4A O48 1.471(11) . ?
S4A C72B 1.734(16) . ?
S5A O25 1.427(11) . ?
S5A O63 1.518(12) . ?
S5A O66 1.428(14) . ?
S5A C54B 1.810(15) . ?
S6A O5AA 1.445(12) . ?
S6A O6 1.478(15) . ?
S6A O58 1.447(12) . ?
S6A C36E 1.811(8) . ?
S7 O2C 1.444(11) . ?
S7 O52 1.434(12) . ?
S7 O56 1.467(11) . ?
S7 C54E 1.789(8) . ?
O1A C1A 1.20(3) . ?
O1B C9B 1.395(16) . ?
O1B C4BA 1.54(3) . ?
O1D C1D 1.26(2) . ?
O2A C2A 1.21(2) . ?
O2D C2D 1.222(19) . ?
O3A C3A 1.247(19) . ?
O3D C3D 1.247(19) . ?
O4A C4A 1.169(17) . ?
O4AA C45B 1.380(12) . ?
O4AA C157 1.370(16) . ?
O4D C4D 1.227(18) . ?
O5A C5A 1.241(17) . ?
O5D C5D 1.161(17) . ?
O6A C6A 1.226(17) . ?
O6AA C63E 1.408(16) . ?
O6AA C84 1.434(16) . ?
O6D C6D 1.295(17) . ?
O7A C7A 1.27(2) . ?
O7D C7D 1.234(16) . ?
O8A C8A 1.258(16) . ?
O8D C8D 1.233(15) . ?
O9A C9A 1.271(17) . ?
O9D C9D 1.220(16) . ?
O10A H10A 0.8200 . ?
O10A C9A 1.252(18) . ?
O10D H10D 0.8200 . ?
O10D C9D 1.283(16) . ?
O13 C39 1.450(17) . ?
O13 C45E 1.368(18) . ?
O19 C27E 1.334(12) . ?
O19 C162 1.40(2) . ?
O20 C63B 1.351(17) . ?
O20 C138 1.473(17) . ?
O30 C9E 1.349(14) . ?
O30 C8 1.479(18) . ?
O45 C27B 1.373(14) . ?
O45 C142 1.45(2) . ?
N1A H1A 0.8600 . ?
N1A C1A 1.41(3) . ?
N1A C1B 1.418(19) . ?
N1D H1D 0.8600 . ?
N1D C1D 1.40(2) . ?
N1D C1E 1.404(19) . ?
N2A H2A 0.8600 . ?
N2A C2A 1.33(2) . ?
N2A C10B 1.384(17) . ?
N2D H2D 0.8600 . ?
N2D C2D 1.34(2) . ?
N2D C10E 1.415(16) . ?
N3A H3A 0.8600 . ?
N3A C3A 1.325(19) . ?
N3A C19B 1.417(16) . ?
N3D H3D 0.8600 . ?
N3D C3D 1.30(2) . ?
N3D C19E 1.404(14) . ?
N4A H4A 0.8600 . ?
N4A C4A 1.354(18) . ?
N4A C28B 1.420(18) . ?
N4B C33B 1.367(17) . ?
N4B C34B 1.327(18) . ?
N4D H4D 0.8600 . ?
N4D C4D 1.384(19) . ?
N4D C28E 1.349(14) . ?
N5A H5A 0.8600 . ?
N5A C5A 1.34(2) . ?
N5A C37B 1.396(14) . ?
N5D H5D 0.8600 . ?
N5D C5D 1.357(18) . ?
N5D C37E 1.381(19) . ?
N5E C42E 1.392(19) . ?
N5E C43E 1.316(18) . ?
N6A H6A 0.8600 . ?
N6A C6A 1.364(17) . ?
N6A C46B 1.411(17) . ?
N6B C51B 1.358(17) . ?
N6B C52B 1.281(17) . ?
N6D H6D 0.8600 . ?
N6D C6D 1.337(18) . ?
N6D C46E 1.447(13) . ?
N7A H7A 0.8600 . ?
N7A C7A 1.343(19) . ?
N7A C55B 1.407(18) . ?
N7B C60B 1.363(17) . ?
N7B C61B 1.333(16) . ?
N7D H7D 0.8600 . ?
N7D C7D 1.355(16) . ?
N7D C55E 1.431(17) . ?
N7E C60E 1.368(15) . ?
N7E C61E 1.346(16) . ?
N8A H8A 0.8600 . ?
N8A C8A 1.317(18) . ?
N8A C64B 1.389(17) . ?
N8B C69B 1.358(16) . ?
N8B C70B 1.325(17) . ?
N8D H8D 0.8600 . ?
N8D C8D 1.328(16) . ?
N8D C64E 1.433(13) . ?
C0A H0AA 0.9600 . ?
C0A H0AB 0.9600 . ?
C0A H0AC 0.9600 . ?
C0A C1A 1.42(3) . ?
C0D H0DA 0.9600 . ?
C0D H0DB 0.9600 . ?
C0D H0DC 0.9600 . ?
C0D C1D 1.50(3) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9300 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C5B C9B 1.3900 . ?
C6B N1B 1.3900 . ?
N1B C7B 1.3900 . ?
C7B C8B 1.3900 . ?
C7B C2A 1.47(2) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.3900 . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C2E H2E 0.9300 . ?
C2E C3E 1.3900 . ?
C3E H3E 0.9300 . ?
C3E C4E 1.3900 . ?
C4E H4E 0.9300 . ?
C4E C5E 1.3900 . ?
C5E C6E 1.3900 . ?
C5E C9E 1.3900 . ?
C6E N1E 1.3900 . ?
N1E C7E 1.3900 . ?
C7E C8E 1.3900 . ?
C7E C2D 1.479(19) . ?
C8E H8E 0.9300 . ?
C8E C9E 1.3900 . ?
C3A C16B 1.455(19) . ?
C3D C16E 1.54(2) . ?
C4A C25B 1.499(17) . ?
C4BA H4BA 0.9600 . ?
C4BA H4BB 0.9600 . ?
C4BA H4BC 0.9600 . ?
C4D C25E 1.488(17) . ?
C5A C34B 1.51(2) . ?
C5D C34E 1.524(18) . ?
C6A C43B 1.454(16) . ?
C6D C43E 1.44(2) . ?
C7A C52B 1.48(2) . ?
C7D C52E 1.448(16) . ?
C8 H8C 0.9600 . ?
C8 H8F 0.9600 . ?
C8 H8G 0.9600 . ?
C8A C61B 1.47(2) . ?
C8D C61E 1.459(19) . ?
C9A C70B 1.50(2) . ?
C9D C70E 1.468(17) . ?
C10B C11B 1.3900 . ?
C10B C15B 1.3900 . ?
C11B H11B 0.9300 . ?
C11B C12B 1.3900 . ?
C12B H12B 0.9300 . ?
C12B C13B 1.3900 . ?
C13B H13B 0.9300 . ?
C13B C14B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B C18B 1.3900 . ?
C15B N2B 1.3900 . ?
N2B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C17B H17B 0.9300 . ?
C17B C18B 1.3900 . ?
C10E C11E 1.3900 . ?
C10E C15E 1.3900 . ?
C11E H11E 0.9300 . ?
C11E C12E 1.3900 . ?
C12E H12E 0.9300 . ?
C12E C13E 1.3900 . ?
C13E H13E 0.9300 . ?
C13E C14E 1.3900 . ?
C14E C15E 1.3900 . ?
C14E C18E 1.3900 . ?
C15E N2E 1.3900 . ?
N2E C16E 1.3900 . ?
C16E C17E 1.3900 . ?
C17E H17E 0.9300 . ?
C17E C18E 1.3900 . ?
C19B C20B 1.3900 . ?
C19B C24B 1.3900 . ?
C20B H20B 0.9300 . ?
C20B C21B 1.3900 . ?
C21B H21B 0.9300 . ?
C21B C22B 1.3900 . ?
C22B H22B 0.9300 . ?
C22B C23B 1.3900 . ?
C23B C24B 1.3900 . ?
C23B C27B 1.3900 . ?
C24B N3B 1.3900 . ?
N3B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
C26B H26B 0.9300 . ?
C26B C27B 1.3900 . ?
C19E C20E 1.3900 . ?
C19E C24E 1.3900 . ?
C20E H20E 0.9300 . ?
C20E C21E 1.3900 . ?
C21E H21E 0.9300 . ?
C21E C22E 1.3900 . ?
C22E H22E 0.9300 . ?
C22E C23E 1.3900 . ?
C23E C24E 1.3900 . ?
C23E C27E 1.3900 . ?
C24E N3E 1.3900 . ?
N3E C25E 1.3900 . ?
C25E C26E 1.3900 . ?
C26E H26E 0.9300 . ?
C26E C27E 1.3900 . ?
C28B C29B 1.37(2) . ?
C28B C33B 1.41(2) . ?
C28E C29E 1.3900 . ?
C28E C33E 1.3900 . ?
C29E H29E 0.9300 . ?
C29E C30E 1.3900 . ?
C30E H30E 0.9300 . ?
C30E C31E 1.3900 . ?
C31E H31E 0.9300 . ?
C31E C32E 1.3900 . ?
C32E C33E 1.3900 . ?
C32E C36E 1.3900 . ?
C33E N4E 1.3900 . ?
N4E C34E 1.3900 . ?
C34E C35E 1.3900 . ?
C35E H35E 0.9300 . ?
C35E C36E 1.3900 . ?
C29B H29B 0.9300 . ?
C29B C30B 1.47(2) . ?
C30B H30B 0.9300 . ?
C30B C31B 1.39(2) . ?
C31B H31B 0.9300 . ?
C31B C32B 1.37(2) . ?
C32B C33B 1.44(2) . ?
C32B C36B 1.37(2) . ?
C34B C35B 1.46(2) . ?
C35B H35B 0.9300 . ?
C35B C36B 1.39(2) . ?
C37B C38B 1.3900 . ?
C37B C42B 1.3900 . ?
C38B H38B 0.9300 . ?
C38B C39B 1.3900 . ?
C39B H39B 0.9300 . ?
C39B C40B 1.3900 . ?
C40B H40B 0.9300 . ?
C40B C41B 1.3900 . ?
C41B C42B 1.3900 . ?
C41B C45B 1.3900 . ?
C42B N5B 1.3900 . ?
N5B C43B 1.3900 . ?
C43B C44B 1.3900 . ?
C44B H44B 0.9300 . ?
C44B C45B 1.3900 . ?
C37E C38E 1.34(2) . ?
C37E C42E 1.41(2) . ?
C38E H38E 0.9300 . ?
C38E C39E 1.39(2) . ?
C39 H39A 0.9600 . ?
C39 H39C 0.9600 . ?
C39 H39D 0.9600 . ?
C39E H39E 0.9300 . ?
C39E C40E 1.41(2) . ?
C40E H40E 0.9300 . ?
C40E C41E 1.38(2) . ?
C41E C42E 1.35(2) . ?
C41E C45E 1.40(2) . ?
C43E C44E 1.36(2) . ?
C44E H44E 0.9300 . ?
C44E C45E 1.35(2) . ?
C46B C47B 1.423(19) . ?
C46B C51B 1.408(19) . ?
C46E C47E 1.3900 . ?
C46E C51E 1.3900 . ?
C47E H47E 0.9300 . ?
C47E C48E 1.3900 . ?
C48E H48E 0.9300 . ?
C48E C49E 1.3900 . ?
C49E H49E 0.9300 . ?
C49E C50E 1.3900 . ?
C50E C51E 1.3900 . ?
C50E C54E 1.3900 . ?
C51E N6E 1.3900 . ?
N6E C52E 1.3900 . ?
C52E C53E 1.3900 . ?
C53E H53E 0.9300 . ?
C53E C54E 1.3900 . ?
C47B H47B 0.9300 . ?
C47B C48B 1.428(19) . ?
C48B H48B 0.9300 . ?
C48B C49B 1.32(2) . ?
C49B H49B 0.9300 . ?
C49B C50B 1.37(2) . ?
C50B C51B 1.45(2) . ?
C50B C54B 1.45(2) . ?
C52B C53B 1.41(2) . ?
C53B H53B 0.9300 . ?
C53B C54B 1.34(2) . ?
C55B C56B 1.36(2) . ?
C55B C60B 1.416(19) . ?
C55E C56E 1.340(19) . ?
C55E C60E 1.413(18) . ?
C56B H56B 0.9300 . ?
C56B C57B 1.44(2) . ?
C56E H56E 0.9300 . ?
C56E C57E 1.347(19) . ?
C57B H57B 0.9300 . ?
C57B C58B 1.37(2) . ?
C57E H57E 0.9300 . ?
C57E C58E 1.368(19) . ?
C58B H58B 0.9300 . ?
C58B C59B 1.41(2) . ?
C58E H58E 0.9300 . ?
C58E C59E 1.401(18) . ?
C59B C60B 1.43(2) . ?
C59B C63B 1.44(2) . ?
C59E C60E 1.393(18) . ?
C59E C63E 1.442(19) . ?
C61B C62B 1.378(18) . ?
C61E C62E 1.372(18) . ?
C62B H62B 0.9300 . ?
C62B C63B 1.33(2) . ?
C62E H62E 0.9300 . ?
C62E C63E 1.340(18) . ?
C64B C65B 1.323(18) . ?
C64B C69B 1.427(19) . ?
C64E C65E 1.3900 . ?
C64E C69E 1.3900 . ?
C65E H65E 0.9300 . ?
C65E C66E 1.3900 . ?
C66E H66E 0.9300 . ?
C66E C67E 1.3900 . ?
C67E H67E 0.9300 . ?
C67E C68E 1.3900 . ?
C68E C69E 1.3900 . ?
C68E C72E 1.3900 . ?
C69E N8E 1.3900 . ?
N8E C70E 1.3900 . ?
C70E C71E 1.3900 . ?
C71E H71E 0.9300 . ?
C71E C72E 1.3900 . ?
C65B H65B 0.9300 . ?
C65B C66B 1.434(18) . ?
C66B H66B 0.9300 . ?
C66B C67B 1.369(18) . ?
C67B H67B 0.9300 . ?
C67B C68B 1.391(19) . ?
C68B C69B 1.429(19) . ?
C68B C72B 1.426(19) . ?
C70B C71B 1.43(2) . ?
C71B H71B 0.9300 . ?
C71B C72B 1.39(2) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C138 H13A 0.9600 . ?
C138 H13C 0.9600 . ?
C138 H13D 0.9600 . ?
C142 H14A 0.9600 . ?
C142 H14B 0.9600 . ?
C142 H14C 0.9600 . ?
C157 H15A 0.9600 . ?
C157 H15B 0.9600 . ?
C157 H15C 0.9600 . ?
C162 H16A 0.9600 . ?
C162 H16B 0.9600 . ?
C162 H16C 0.9600 . ?
Ca3G O9 2.424(14) . ?
Ca3G O32 2.391(15) 2_656 ?
Ca3G O32 2.391(15) . ?
Ca3G O90 2.476(17) . ?
Ca3G O90 2.476(17) 2_656 ?
Ca3G O6CA 2.49(3) 2_656 ?
Ca3G O6CA 2.49(3) . ?
O3 O3CA 1.59(3) . ?

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
_geom_angle_publ_flag
O9A Ca1G O18 85.3(5) . . ?
O9A Ca1G O28 81.3(4) . . ?
O9A Ca1G O63 81.9(4) . . ?
O9A Ca1G O117 94.1(6) . . ?
O9A Ca1G O129 100.0(7) . . ?
O9A Ca1G O1E 170.3(8) . . ?
O18 Ca1G O28 70.5(5) . . ?
O18 Ca1G O63 136.8(5) . . ?
O28 Ca1G O63 146.0(5) . . ?
O117 Ca1G O18 145.4(6) . . ?
O117 Ca1G O28 75.2(6) . . ?
O117 Ca1G O63 76.8(5) . . ?
O129 Ca1G O18 69.3(6) . . ?
O129 Ca1G O28 139.5(6) . . ?
O129 Ca1G O63 72.6(6) . . ?
O129 Ca1G O117 144.0(7) . . ?
O1E Ca1G O18 96.1(8) . . ?
O1E Ca1G O28 90.1(8) . . ?
O1E Ca1G O63 103.3(8) . . ?
O1E Ca1G O117 79.2(8) . . ?
O1E Ca1G O129 89.4(9) . . ?
O7A Ca2G O56 166.0(5) . . ?
O9D Ca2G O7A 85.6(4) . . ?
O9D Ca2G O15 83.0(4) . . ?
O9D Ca2G O56 87.8(3) . . ?
O9D Ca2G O202 131.9(6) . . ?
O15 Ca2G O7A 85.5(4) . . ?
O15 Ca2G O56 81.4(4) . . ?
O68 Ca2G O7A 119.1(5) . . ?
O68 Ca2G O9D 80.7(4) . . ?
O68 Ca2G O15 149.0(4) . . ?
O68 Ca2G O56 71.9(4) . . ?
O68 Ca2G O165 116.1(6) . . ?
O68 Ca2G O202 81.2(6) . . ?
O165 Ca2G O7A 100.2(6) . . ?
O165 Ca2G O9D 154.9(6) . . ?
O165 Ca2G O15 73.3(6) . . ?
O165 Ca2G O56 80.8(6) . . ?
O165 Ca2G O202 71.5(7) . . ?
O202 Ca2G O7A 65.5(5) . . ?
O202 Ca2G O15 128.6(6) . . ?
O202 Ca2G O56 127.3(5) . . ?
O0AA S1 O14 114.2(11) . . ?
O0AA S1 C18E 105.1(7) . . ?
O14 S1 C18E 105.1(8) . . ?
O139 S1 O0AA 112.8(11) . . ?
O139 S1 O14 109.9(10) . . ?
O139 S1 C18E 109.2(8) . . ?
O12 S2 O64A 111.4(12) . . ?
O12 S2 O98 113.0(11) . . ?
O12 S2 C18B 103.7(8) . . ?
O64A S2 O98 116.3(12) . . ?
O64A S2 C18B 106.3(7) . . ?
O98 S2 C18B 105.0(8) . . ?
O4 S2A C72E 108.1(5) . . ?
O12A S2A O4 110.5(7) . . ?
O12A S2A C72E 105.6(5) . . ?
O26 S2A O4 113.4(7) . . ?
O26 S2A O12A 114.3(7) . . ?
O26 S2A C72E 104.4(5) . . ?
O17 S4 O111 114.8(12) . . ?
O17 S4 O143 112.3(12) . . ?
O17 S4 C36B 104.5(9) . . ?
O111 S4 C36B 106.7(11) . . ?
O143 S4 O111 113.4(11) . . ?
O143 S4 C36B 103.9(10) . . ?
O3AA S4A O48 112.1(6) . . ?
O3AA S4A C72B 107.2(7) . . ?
O14S S4A O3AA 113.6(7) . . ?
O14S S4A O48 112.4(6) . . ?
O14S S4A C72B 104.3(7) . . ?
O48 S4A C72B 106.5(8) . . ?
O25 S5A O63 111.7(9) . . ?
O25 S5A O66 113.5(9) . . ?
O25 S5A C54B 104.9(7) . . ?
O63 S5A C54B 107.1(8) . . ?
O66 S5A O63 114.2(9) . . ?
O66 S5A C54B 104.6(9) . . ?
O5AA S6A O6 113.7(8) . . ?
O5AA S6A O58 110.0(9) . . ?
O5AA S6A C36E 105.0(6) . . ?
O6 S6A C36E 107.6(7) . . ?
O58 S6A O6 115.4(8) . . ?
O58 S6A C36E 104.1(6) . . ?
O2C S7 O56 113.3(7) . . ?
O2C S7 C54E 106.8(6) . . ?
O52 S7 O2C 112.6(7) . . ?
O52 S7 O56 112.9(8) . . ?
O52 S7 C54E 108.0(6) . . ?
O56 S7 C54E 102.4(6) . . ?
C9B O1B C4BA 119.0(19) . . ?
C157 O4AA C45B 118.2(10) . . ?
C63E O6AA C84 113.9(12) . . ?
C7A O7A Ca2G 125.1(12) . . ?
C9A O9A Ca1G 163.8(10) . . ?
C9D O9D Ca2G 170.0(11) . . ?
C9A O10A H10A 109.5 . . ?
C9D O10D H10D 109.5 . . ?
C45E O13 C39 116.1(15) . . ?
C27E O19 C162 120.7(13) . . ?
C63B O20 C138 119.0(13) . . ?
C9E O30 C8 120.7(11) . . ?
C27B O45 C142 119.5(12) . . ?
S7 O56 Ca2G 131.8(7) . . ?
S5A O63 Ca1G 141.8(8) . . ?
C1A N1A H1A 116.1 . . ?
C1A N1A C1B 127.8(17) . . ?
C1B N1A H1A 116.1 . . ?
C1D N1D H1D 113.4 . . ?
C1D N1D C1E 133.2(18) . . ?
C1E N1D H1D 113.4 . . ?
C2A N2A H2A 113.2 . . ?
C2A N2A C10B 133.7(15) . . ?
C10B N2A H2A 113.2 . . ?
C2D N2D H2D 115.9 . . ?
C2D N2D C10E 128.3(14) . . ?
C10E N2D H2D 115.9 . . ?
C3A N3A H3A 114.8 . . ?
C3A N3A C19B 130.3(13) . . ?
C19B N3A H3A 114.8 . . ?
C3D N3D H3D 115.5 . . ?
C3D N3D C19E 129.0(14) . . ?
C19E N3D H3D 115.5 . . ?
C4A N4A H4A 115.9 . . ?
C4A N4A C28B 128.2(14) . . ?
C28B N4A H4A 115.9 . . ?
C34B N4B C33B 119.0(15) . . ?
C4D N4D H4D 113.0 . . ?
C28E N4D H4D 113.0 . . ?
C28E N4D C4D 134.0(13) . . ?
C5A N5A H5A 115.7 . . ?
C5A N5A C37B 128.6(13) . . ?
C37B N5A H5A 115.7 . . ?
C5D N5D H5D 114.9 . . ?
C5D N5D C37E 130.3(15) . . ?
C37E N5D H5D 114.9 . . ?
C43E N5E C42E 115.6(14) . . ?
C6A N6A H6A 115.6 . . ?
C6A N6A C46B 128.9(14) . . ?
C46B N6A H6A 115.6 . . ?
C52B N6B C51B 119.4(15) . . ?
C6D N6D H6D 113.4 . . ?
C6D N6D C46E 133.1(14) . . ?
C46E N6D H6D 113.4 . . ?
C7A N7A H7A 114.7 . . ?
C7A N7A C55B 130.6(16) . . ?
C55B N7A H7A 114.7 . . ?
C61B N7B C60B 115.0(14) . . ?
C7D N7D H7D 115.3 . . ?
C7D N7D C55E 129.5(13) . . ?
C55E N7D H7D 115.3 . . ?
C61E N7E C60E 118.2(12) . . ?
C8A N8A H8A 114.6 . . ?
C8A N8A C64B 130.8(14) . . ?
C64B N8A H8A 114.6 . . ?
C70B N8B C69B 119.4(14) . . ?
C8D N8D H8D 114.8 . . ?
C8D N8D C64E 130.3(11) . . ?
C64E N8D H8D 114.8 . . ?
H0AA C0A H0AB 109.5 . . ?
H0AA C0A H0AC 109.5 . . ?
H0AB C0A H0AC 109.5 . . ?
C1A C0A H0AA 109.5 . . ?
C1A C0A H0AB 109.5 . . ?
C1A C0A H0AC 109.5 . . ?
H0DA C0D H0DB 109.5 . . ?
H0DA C0D H0DC 109.5 . . ?
H0DB C0D H0DC 109.5 . . ?
C1D C0D H0DA 109.5 . . ?
C1D C0D H0DB 109.5 . . ?
C1D C0D H0DC 109.5 . . ?
O1A C1A N1A 124(3) . . ?
O1A C1A C0A 124(3) . . ?
N1A C1A C0A 112(3) . . ?
C2B C1B N1A 124.2(9) . . ?
C2B C1B C6B 120.0 . . ?
C6B C1B N1A 115.8(9) . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B C9B 120.0 . . ?
C6B C5B C9B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B N1B 120.0 . . ?
N1B C6B C1B 120.0 . . ?
C7B N1B C6B 120.0 . . ?
N1B C7B C8B 120.0 . . ?
N1B C7B C2A 115.8(12) . . ?
C8B C7B C2A 124.2(12) . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C5B C9B O1B 117.6(11) . . ?
C8B C9B O1B 122.3(11) . . ?
C8B C9B C5B 120.0 . . ?
O1D C1D N1D 112(3) . . ?
O1D C1D C0D 131(2) . . ?
N1D C1D C0D 116.6(19) . . ?
C2E C1E N1D 126.3(9) . . ?
C2E C1E C6E 120.0 . . ?
C6E C1E N1D 113.6(9) . . ?
C1E C2E H2E 120.0 . . ?
C1E C2E C3E 120.0 . . ?
C3E C2E H2E 120.0 . . ?
C2E C3E H3E 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C5E C4E H4E 120.0 . . ?
C4E C5E C6E 120.0 . . ?
C4E C5E C9E 120.0 . . ?
C6E C5E C9E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
N1E C6E C1E 120.0 . . ?
N1E C6E C5E 120.0 . . ?
C6E N1E C7E 120.0 . . ?
N1E C7E C2D 114.9(12) . . ?
C8E C7E N1E 120.0 . . ?
C8E C7E C2D 125.0(12) . . ?
C7E C8E H8E 120.0 . . ?
C7E C8E C9E 120.0 . . ?
C9E C8E H8E 120.0 . . ?
O30 C9E C5E 119.6(8) . . ?
O30 C9E C8E 120.2(8) . . ?
C8E C9E C5E 120.0 . . ?
O2A C2A N2A 125(2) . . ?
O2A C2A C7B 121(2) . . ?
N2A C2A C7B 114(2) . . ?
O2D C2D N2D 126.2(17) . . ?
O2D C2D C7E 119(2) . . ?
N2D C2D C7E 114.9(18) . . ?
O3A C3A N3A 126.0(17) . . ?
O3A C3A C16B 118.7(16) . . ?
N3A C3A C16B 115.3(18) . . ?
O3D C3D N3D 127(2) . . ?
O3D C3D C16E 115.0(19) . . ?
N3D C3D C16E 118.2(18) . . ?
O4A C4A N4A 128.3(16) . . ?
O4A C4A C25B 122.9(16) . . ?
N4A C4A C25B 108.8(15) . . ?
O1B C4BA H4BA 109.5 . . ?
O1B C4BA H4BB 109.5 . . ?
O1B C4BA H4BC 109.5 . . ?
H4BA C4BA H4BB 109.5 . . ?
H4BA C4BA H4BC 109.5 . . ?
H4BB C4BA H4BC 109.5 . . ?
O4D C4D N4D 123.5(16) . . ?
O4D C4D C25E 119.8(17) . . ?
N4D C4D C25E 116.7(17) . . ?
O5A C5A N5A 127.2(18) . . ?
O5A C5A C34B 119(2) . . ?
N5A C5A C34B 114.3(16) . . ?
O5D C5D N5D 129.6(17) . . ?
O5D C5D C34E 117.2(15) . . ?
N5D C5D C34E 113.1(16) . . ?
O6A C6A N6A 125.6(15) . . ?
O6A C6A C43B 120.7(16) . . ?
N6A C6A C43B 113.7(16) . . ?
O6D C6D N6D 119(2) . . ?
O6D C6D C43E 122.0(18) . . ?
N6D C6D C43E 119.2(17) . . ?
O7A C7A N7A 123(2) . . ?
O7A C7A C52B 122.8(19) . . ?
N7A C7A C52B 114(2) . . ?
O7D C7D N7D 124.4(15) . . ?
O7D C7D C52E 120.3(15) . . ?
N7D C7D C52E 115.2(14) . . ?
O30 C8 H8C 109.5 . . ?
O30 C8 H8F 109.5 . . ?
O30 C8 H8G 109.5 . . ?
H8C C8 H8F 109.5 . . ?
H8C C8 H8G 109.5 . . ?
H8F C8 H8G 109.5 . . ?
O8A C8A N8A 120.6(17) . . ?
O8A C8A C61B 118.0(17) . . ?
N8A C8A C61B 121.4(16) . . ?
O8D C8D N8D 123.6(15) . . ?
O8D C8D C61E 120.7(16) . . ?
N8D C8D C61E 115.7(15) . . ?
O9A C9A C70B 117.0(18) . . ?
O10A C9A O9A 123.3(18) . . ?
O10A C9A C70B 119.7(16) . . ?
O9D C9D O10D 124.5(16) . . ?
O9D C9D C70E 117.4(15) . . ?
O10D C9D C70E 118.2(15) . . ?
N2A C10B C11B 125.6(9) . . ?
N2A C10B C15B 113.4(9) . . ?
C11B C10B C15B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B C18B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B C18B 120.0 . . ?
C14B C15B C10B 120.0 . . ?
C14B C15B N2B 120.0 . . ?
N2B C15B C10B 120.0 . . ?
C16B N2B C15B 120.0 . . ?
N2B C16B C3A 112.8(12) . . ?
N2B C16B C17B 120.0 . . ?
C17B C16B C3A 126.4(11) . . ?
C16B C17B H17B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C14B C18B S2 123.9(7) . . ?
C17B C18B S2 114.9(7) . . ?
C17B C18B C14B 120.0 . . ?
C11E C10E N2D 125.0(8) . . ?
C11E C10E C15E 120.0 . . ?
C15E C10E N2D 114.7(8) . . ?
C10E C11E H11E 120.0 . . ?
C10E C11E C12E 120.0 . . ?
C12E C11E H11E 120.0 . . ?
C11E C12E H12E 120.0 . . ?
C13E C12E C11E 120.0 . . ?
C13E C12E H12E 120.0 . . ?
C12E C13E H13E 120.0 . . ?
C14E C13E C12E 120.0 . . ?
C14E C13E H13E 120.0 . . ?
C13E C14E C15E 120.0 . . ?
C13E C14E C18E 120.0 . . ?
C15E C14E C18E 120.0 . . ?
C14E C15E C10E 120.0 . . ?
N2E C15E C10E 120.0 . . ?
N2E C15E C14E 120.0 . . ?
C16E N2E C15E 120.0 . . ?
N2E C16E C3D 111.2(12) . . ?
N2E C16E C17E 120.0 . . ?
C17E C16E C3D 128.1(11) . . ?
C16E C17E H17E 120.0 . . ?
C18E C17E C16E 120.0 . . ?
C18E C17E H17E 120.0 . . ?
C14E C18E S1 127.5(6) . . ?
C17E C18E S1 112.0(6) . . ?
C17E C18E C14E 120.0 . . ?
C20B C19B N3A 126.8(8) . . ?
C20B C19B C24B 120.0 . . ?
C24B C19B N3A 112.3(8) . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B C27B 120.0 . . ?
C24B C23B C27B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
N3B C24B C19B 120.0 . . ?
N3B C24B C23B 120.0 . . ?
C24B N3B C25B 120.0 . . ?
N3B C25B C4A 120.0(10) . . ?
C26B C25B C4A 119.9(10) . . ?
C26B C25B N3B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
O45 C27B C23B 116.3(8) . . ?
O45 C27B C26B 123.3(8) . . ?
C26B C27B C23B 120.0 . . ?
C20E C19E N3D 126.3(7) . . ?
C20E C19E C24E 120.0 . . ?
C24E C19E N3D 113.1(7) . . ?
C19E C20E H20E 120.0 . . ?
C21E C20E C19E 120.0 . . ?
C21E C20E H20E 120.0 . . ?
C20E C21E H21E 120.0 . . ?
C20E C21E C22E 120.0 . . ?
C22E C21E H21E 120.0 . . ?
C21E C22E H22E 120.0 . . ?
C23E C22E C21E 120.0 . . ?
C23E C22E H22E 120.0 . . ?
C22E C23E C24E 120.0 . . ?
C22E C23E C27E 120.0 . . ?
C27E C23E C24E 120.0 . . ?
C23E C24E C19E 120.0 . . ?
N3E C24E C19E 120.0 . . ?
N3E C24E C23E 120.0 . . ?
C24E N3E C25E 120.0 . . ?
N3E C25E C4D 115.2(10) . . ?
C26E C25E C4D 124.3(10) . . ?
C26E C25E N3E 120.0 . . ?
C25E C26E H26E 120.0 . . ?
C25E C26E C27E 120.0 . . ?
C27E C26E H26E 120.0 . . ?
O19 C27E C23E 118.9(8) . . ?
O19 C27E C26E 120.8(8) . . ?
C26E C27E C23E 120.0 . . ?
C29B C28B N4A 122.5(17) . . ?
C29B C28B C33B 120.2(19) . . ?
C33B C28B N4A 117.3(16) . . ?
N4D C28E C29E 124.1(7) . . ?
N4D C28E C33E 115.1(7) . . ?
C29E C28E C33E 120.0 . . ?
C28E C29E H29E 120.0 . . ?
C28E C29E C30E 120.0 . . ?
C30E C29E H29E 120.0 . . ?
C29E C30E H30E 120.0 . . ?
C29E C30E C31E 120.0 . . ?
C31E C30E H30E 120.0 . . ?
C30E C31E H31E 120.0 . . ?
C32E C31E C30E 120.0 . . ?
C32E C31E H31E 120.0 . . ?
C31E C32E C33E 120.0 . . ?
C31E C32E C36E 120.0 . . ?
C33E C32E C36E 120.0 . . ?
C32E C33E C28E 120.0 . . ?
C32E C33E N4E 120.0 . . ?
N4E C33E C28E 120.0 . . ?
C34E N4E C33E 120.0 . . ?
N4E C34E C5D 114.9(9) . . ?
C35E C34E C5D 124.4(9) . . ?
C35E C34E N4E 120.0 . . ?
C34E C35E H35E 120.0 . . ?
C36E C35E C34E 120.0 . . ?
C36E C35E H35E 120.0 . . ?
C32E C36E S6A 126.9(5) . . ?
C35E C36E S6A 112.8(5) . . ?
C35E C36E C32E 120.0 . . ?
C28B C29B H29B 121.4 . . ?
C28B C29B C30B 117.2(19) . . ?
C30B C29B H29B 121.4 . . ?
C29B C30B H30B 118.7 . . ?
C31B C30B C29B 123(2) . . ?
C31B C30B H30B 118.7 . . ?
C30B C31B H31B 120.4 . . ?
C32B C31B C30B 119(2) . . ?
C32B C31B H31B 120.4 . . ?
C31B C32B C33B 119(2) . . ?
C36B C32B C31B 125(2) . . ?
C36B C32B C33B 116.2(19) . . ?
N4B C33B C28B 116.3(16) . . ?
N4B C33B C32B 122.1(17) . . ?
C28B C33B C32B 121.6(18) . . ?
N4B C34B C5A 114.8(17) . . ?
N4B C34B C35B 123.7(18) . . ?
C35B C34B C5A 121.4(18) . . ?
C34B C35B H35B 123.0 . . ?
C36B C35B C34B 113.9(19) . . ?
C36B C35B H35B 123.0 . . ?
C32B C36B S4 122.7(19) . . ?
C32B C36B C35B 125(2) . . ?
C35B C36B S4 112.4(18) . . ?
C38B C37B N5A 129.1(7) . . ?
C38B C37B C42B 120.0 . . ?
C42B C37B N5A 110.1(7) . . ?
C37B C38B H38B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B C45B 120.0 . . ?
C42B C41B C45B 120.0 . . ?
C41B C42B C37B 120.0 . . ?
N5B C42B C37B 120.0 . . ?
N5B C42B C41B 120.0 . . ?
C43B N5B C42B 120.0 . . ?
N5B C43B C6A 116.0(10) . . ?
C44B C43B C6A 123.6(10) . . ?
C44B C43B N5B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C43B C44B C45B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
O4AA C45B C41B 120.1(7) . . ?
O4AA C45B C44B 119.4(7) . . ?
C44B C45B C41B 120.0 . . ?
N5D C37E C42E 121(2) . . ?
C38E C37E N5D 121(2) . . ?
C38E C37E C42E 118(2) . . ?
C37E C38E H38E 120.2 . . ?
C37E C38E C39E 119.7(19) . . ?
C39E C38E H38E 120.2 . . ?
O13 C39 H39A 109.5 . . ?
O13 C39 H39C 109.5 . . ?
O13 C39 H39D 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39A C39 H39D 109.5 . . ?
H39C C39 H39D 109.5 . . ?
C38E C39E H39E 119.5 . . ?
C38E C39E C40E 120.9(18) . . ?
C40E C39E H39E 119.5 . . ?
C39E C40E H40E 120.1 . . ?
C41E C40E C39E 119.8(19) . . ?
C41E C40E H40E 120.1 . . ?
C40E C41E C45E 125(2) . . ?
C42E C41E C40E 117(2) . . ?
C42E C41E C45E 118(2) . . ?
N5E C42E C37E 113(2) . . ?
C41E C42E N5E 122.6(17) . . ?
C41E C42E C37E 125(2) . . ?
N5E C43E C6D 115(2) . . ?
N5E C43E C44E 125.6(16) . . ?
C44E C43E C6D 119(2) . . ?
C43E C44E H44E 120.9 . . ?
C45E C44E C43E 118.1(17) . . ?
C45E C44E H44E 120.9 . . ?
O13 C45E C41E 113(2) . . ?
C44E C45E O13 127(2) . . ?
C44E C45E C41E 120.0(17) . . ?
N6A C46B C47B 123.6(15) . . ?
C51B C46B N6A 116.3(15) . . ?
C51B C46B C47B 120.1(16) . . ?
C47E C46E N6D 125.1(6) . . ?
C47E C46E C51E 120.0 . . ?
C51E C46E N6D 114.3(7) . . ?
C46E C47E H47E 120.0 . . ?
C46E C47E C48E 120.0 . . ?
C48E C47E H47E 120.0 . . ?
C47E C48E H48E 120.0 . . ?
C49E C48E C47E 120.0 . . ?
C49E C48E H48E 120.0 . . ?
C48E C49E H49E 120.0 . . ?
C48E C49E C50E 120.0 . . ?
C50E C49E H49E 120.0 . . ?
C49E C50E C54E 120.0 . . ?
C51E C50E C49E 120.0 . . ?
C51E C50E C54E 120.0 . . ?
C50E C51E C46E 120.0 . . ?
C50E C51E N6E 120.0 . . ?
N6E C51E C46E 120.0 . . ?
C52E N6E C51E 120.0 . . ?
N6E C52E C7D 115.2(9) . . ?
C53E C52E C7D 124.4(9) . . ?
C53E C52E N6E 120.0 . . ?
C52E C53E H53E 120.0 . . ?
C52E C53E C54E 120.0 . . ?
C54E C53E H53E 120.0 . . ?
C50E C54E S7 124.7(4) . . ?
C53E C54E S7 114.8(4) . . ?
C53E C54E C50E 120.0 . . ?
C46B C47B H47B 121.9 . . ?
C46B C47B C48B 116.2(16) . . ?
C48B C47B H47B 121.9 . . ?
C47B C48B H48B 117.7 . . ?
C49B C48B C47B 124.5(18) . . ?
C49B C48B H48B 117.7 . . ?
C48B C49B H49B 119.9 . . ?
C48B C49B C50B 120.3(18) . . ?
C50B C49B H49B 119.9 . . ?
C49B C50B C51B 119.7(18) . . ?
C49B C50B C54B 127.8(17) . . ?
C51B C50B C54B 112.4(15) . . ?
N6B C51B C46B 117.2(15) . . ?
N6B C51B C50B 123.9(16) . . ?
C46B C51B C50B 118.9(16) . . ?
N6B C52B C7A 118.5(17) . . ?
N6B C52B C53B 123.2(16) . . ?
C53B C52B C7A 118.3(17) . . ?
C52B C53B H53B 120.5 . . ?
C54B C53B C52B 119.1(17) . . ?
C54B C53B H53B 120.5 . . ?
C50B C54B S5A 118.4(13) . . ?
C53B C54B S5A 119.6(15) . . ?
C53B C54B C50B 121.9(15) . . ?
N7A C55B C60B 112.8(15) . . ?
C56B C55B N7A 124.0(16) . . ?
C56B C55B C60B 123.2(17) . . ?
C56E C55E N7D 126.4(15) . . ?
C56E C55E C60E 119.4(16) . . ?
C60E C55E N7D 114.2(14) . . ?
C55B C56B H56B 122.0 . . ?
C55B C56B C57B 116.1(17) . . ?
C57B C56B H56B 122.0 . . ?
C55E C56E H56E 119.2 . . ?
C55E C56E C57E 121.6(17) . . ?
C57E C56E H56E 119.2 . . ?
C56B C57B H57B 117.9 . . ?
C58B C57B C56B 124.3(18) . . ?
C58B C57B H57B 117.9 . . ?
C56E C57E H57E 119.0 . . ?
C56E C57E C58E 121.9(16) . . ?
C58E C57E H57E 119.0 . . ?
C57B C58B H58B 121.0 . . ?
C57B C58B C59B 118.0(18) . . ?
C59B C58B H58B 121.0 . . ?
C57E C58E H58E 120.9 . . ?
C57E C58E C59E 118.2(16) . . ?
C59E C58E H58E 120.9 . . ?
C58B C59B C60B 120.0(17) . . ?
C58B C59B C63B 124.3(17) . . ?
C60B C59B C63B 115.7(16) . . ?
C58E C59E C63E 124.7(15) . . ?
C60E C59E C58E 119.8(15) . . ?
C60E C59E C63E 115.4(14) . . ?
N7B C60B C55B 117.5(15) . . ?
N7B C60B C59B 124.3(16) . . ?
C55B C60B C59B 118.2(16) . . ?
N7E C60E C55E 118.2(14) . . ?
N7E C60E C59E 122.9(14) . . ?
C59E C60E C55E 118.8(14) . . ?
N7B C61B C8A 111.9(14) . . ?
N7B C61B C62B 124.9(16) . . ?
C62B C61B C8A 123.2(16) . . ?
N7E C61E C8D 116.7(14) . . ?
N7E C61E C62E 122.7(13) . . ?
C62E C61E C8D 120.6(15) . . ?
C61B C62B H62B 119.2 . . ?
C63B C62B C61B 121.5(17) . . ?
C63B C62B H62B 119.2 . . ?
C61E C62E H62E 120.2 . . ?
C63E C62E C61E 119.5(15) . . ?
C63E C62E H62E 120.2 . . ?
O20 C63B C59B 115.0(16) . . ?
C62B C63B O20 126.6(17) . . ?
C62B C63B C59B 118.3(16) . . ?
O6AA C63E C59E 111.7(14) . . ?
C62E C63E O6AA 127.2(15) . . ?
C62E C63E C59E 121.1(15) . . ?
N8A C64B C69B 114.5(15) . . ?
C65B C64B N8A 125.0(15) . . ?
C65B C64B C69B 120.4(16) . . ?
C65E C64E N8D 126.4(6) . . ?
C65E C64E C69E 120.0 . . ?
C69E C64E N8D 113.4(6) . . ?
C64E C65E H65E 120.0 . . ?
C66E C65E C64E 120.0 . . ?
C66E C65E H65E 120.0 . . ?
C65E C66E H66E 120.0 . . ?
C67E C66E C65E 120.0 . . ?
C67E C66E H66E 120.0 . . ?
C66E C67E H67E 120.0 . . ?
C66E C67E C68E 120.0 . . ?
C68E C67E H67E 120.0 . . ?
C67E C68E C69E 120.0 . . ?
C67E C68E C72E 120.0 . . ?
C69E C68E C72E 120.0 . . ?
C68E C69E C64E 120.0 . . ?
N8E C69E C64E 120.0 . . ?
N8E C69E C68E 120.0 . . ?
C69E N8E C70E 120.0 . . ?
N8E C70E C9D 111.9(9) . . ?
N8E C70E C71E 120.0 . . ?
C71E C70E C9D 127.8(9) . . ?
C70E C71E H71E 120.0 . . ?
C72E C71E C70E 120.0 . . ?
C72E C71E H71E 120.0 . . ?
C68E C72E S2A 126.2(4) . . ?
C71E C72E S2A 113.7(4) . . ?
C71E C72E C68E 120.0 . . ?
C64B C65B H65B 119.6 . . ?
C64B C65B C66B 120.8(15) . . ?
C66B C65B H65B 119.6 . . ?
C65B C66B H66B 120.3 . . ?
C67B C66B C65B 119.3(15) . . ?
C67B C66B H66B 120.3 . . ?
C66B C67B H67B 119.0 . . ?
C66B C67B C68B 122.0(16) . . ?
C68B C67B H67B 119.0 . . ?
C67B C68B C69B 117.5(15) . . ?
C67B C68B C72B 123.4(16) . . ?
C72B C68B C69B 119.1(16) . . ?
N8B C69B C64B 118.5(14) . . ?
N8B C69B C68B 121.6(14) . . ?
C64B C69B C68B 119.9(15) . . ?
N8B C70B C9A 118.3(16) . . ?
N8B C70B C71B 122.6(17) . . ?
C71B C70B C9A 119.1(16) . . ?
C70B C71B H71B 120.1 . . ?
C72B C71B C70B 119.8(16) . . ?
C72B C71B H71B 120.1 . . ?
C68B C72B S4A 123.8(14) . . ?
C71B C72B S4A 118.7(13) . . ?
C71B C72B C68B 117.4(16) . . ?
O6AA C84 H84A 109.5 . . ?
O6AA C84 H84B 109.5 . . ?
O6AA C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O20 C138 H13A 109.5 . . ?
O20 C138 H13C 109.5 . . ?
O20 C138 H13D 109.5 . . ?
H13A C138 H13C 109.5 . . ?
H13A C138 H13D 109.5 . . ?
H13C C138 H13D 109.5 . . ?
O45 C142 H14A 109.5 . . ?
O45 C142 H14B 109.5 . . ?
O45 C142 H14C 109.5 . . ?
H14A C142 H14B 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
O4AA C157 H15A 109.5 . . ?
O4AA C157 H15B 109.5 . . ?
O4AA C157 H15C 109.5 . . ?
H15A C157 H15B 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
O19 C162 H16A 109.5 . . ?
O19 C162 H16B 109.5 . . ?
O19 C162 H16C 109.5 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
O9 Ca3G O90 79.2(3) . . ?
O9 Ca3G O90 79.2(3) . 2_656 ?
O9 Ca3G O6CA 142.5(6) . . ?
O9 Ca3G O6CA 142.5(6) . 2_656 ?
O32 Ca3G O9 77.4(3) 2_656 . ?
O32 Ca3G O9 77.4(3) . . ?
O32 Ca3G O32 154.8(6) 2_656 . ?
O32 Ca3G O90 90.0(5) 2_656 . ?
O32 Ca3G O90 90.0(5) . 2_656 ?
O32 Ca3G O90 85.3(5) . . ?
O32 Ca3G O90 85.3(5) 2_656 2_656 ?
O32 Ca3G O6CA 76.1(7) 2_656 2_656 ?
O32 Ca3G O6CA 125.9(7) 2_656 . ?
O32 Ca3G O6CA 125.9(7) . 2_656 ?
O32 Ca3G O6CA 76.1(7) . . ?
O90 Ca3G O90 158.3(6) . 2_656 ?
O90 Ca3G O6CA 74.8(7) . 2_656 ?
O90 Ca3G O6CA 124.1(7) 2_656 2_656 ?
O90 Ca3G O6CA 74.8(7) 2_656 . ?
O90 Ca3G O6CA 124.1(7) . . ?
O6CA Ca3G O6CA 75.0(12) . 2_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1G O9A C9A O10A 60(5) . . . . ?
Ca1G O9A C9A C70B -122(4) . . . . ?
Ca2G O7A C7A N7A 76(2) . . . . ?
Ca2G O7A C7A C52B -103.8(16) . . . . ?
O0AA S1 C18E C14E 59.0(11) . . . . ?
O0AA S1 C18E C17E -112.6(9) . . . . ?
O2C S7 O56 Ca2G 54.0(11) . . . . ?
O2C S7 C54E C50E 172.8(6) . . . . ?
O2C S7 C54E C53E 0.1(7) . . . . ?
O3A C3A C16B N2B -164.1(11) . . . . ?
O3A C3A C16B C17B 26.4(16) . . . . ?
O3AA S4A C72B C68B -64.3(13) . . . . ?
O3AA S4A C72B C71B 119.2(12) . . . . ?
O3D C3D C16E N2E -164.0(11) . . . . ?
O3D C3D C16E C17E 25.3(17) . . . . ?
O4 S2A C72E C68E 178.2(5) . . . . ?
O4 S2A C72E C71E 1.8(6) . . . . ?
O4A C4A C25B N3B -171.2(11) . . . . ?
O4A C4A C25B C26B 12.8(16) . . . . ?
O4D C4D C25E N3E -169.2(10) . . . . ?
O4D C4D C25E C26E 18.6(15) . . . . ?
O5A C5A C34B N4B -164.4(12) . . . . ?
O5A C5A C34B C35B 17.8(19) . . . . ?
O5AA S6A C36E C32E 56.7(8) . . . . ?
O5AA S6A C36E C35E -117.7(7) . . . . ?
O5D C5D C34E N4E -170.1(10) . . . . ?
O5D C5D C34E C35E 19.9(15) . . . . ?
O6 S6A C36E C32E 178.2(6) . . . . ?
O6 S6A C36E C35E 3.7(6) . . . . ?
O6A C6A C43B N5B -165.4(10) . . . . ?
O6A C6A C43B C44B 21.6(15) . . . . ?
O6D C6D C43E N5E -166.9(11) . . . . ?
O6D C6D C43E C44E 16.2(19) . . . . ?
O7A C7A C52B N6B -175.3(15) . . . . ?
O7A C7A C52B C53B 5(2) . . . . ?
O7D C7D C52E N6E -167.6(9) . . . . ?
O7D C7D C52E C53E 19.0(15) . . . . ?
O8A C8A C61B N7B -166.5(12) . . . . ?
O8A C8A C61B C62B 15(2) . . . . ?
O8D C8D C61E N7E -172.3(11) . . . . ?
O8D C8D C61E C62E 9.7(19) . . . . ?
O9A C9A C70B N8B -174.4(11) . . . . ?
O9A C9A C70B C71B 5.2(18) . . . . ?
O9D C9D C70E N8E -174.5(10) . . . . ?
O9D C9D C70E C71E 12.6(16) . . . . ?
O10A C9A C70B N8B 4.4(18) . . . . ?
O10A C9A C70B C71B -176.0(12) . . . . ?
O10D C9D C70E N8E 4.4(13) . . . . ?
O10D C9D C70E C71E -168.5(8) . . . . ?
O12 S2 C18B C14B -63.9(10) . . . . ?
O12 S2 C18B C17B 128.9(9) . . . . ?
O12A S2A C72E C68E 60.0(7) . . . . ?
O12A S2A C72E C71E -116.4(6) . . . . ?
O14 S1 C18E C14E -61.8(9) . . . . ?
O14 S1 C18E C17E 126.6(8) . . . . ?
O14S S4A C72B C68B 56.5(13) . . . . ?
O14S S4A C72B C71B -120.1(12) . . . . ?
O17 S4 C36B C32B 54.6(19) . . . . ?
O17 S4 C36B C35B -123.9(15) . . . . ?
O25 S5A O63 Ca1G -173.0(11) . . . . ?
O25 S5A C54B C50B 57.8(14) . . . . ?
O25 S5A C54B C53B -124.1(13) . . . . ?
O26 S2A C72E C68E -60.8(6) . . . . ?
O26 S2A C72E C71E 122.8(5) . . . . ?
O48 S4A C72B C68B 175.5(11) . . . . ?
O48 S4A C72B C71B -1.0(13) . . . . ?
O52 S7 O56 Ca2G -176.6(7) . . . . ?
O52 S7 C54E C50E 51.5(7) . . . . ?
O52 S7 C54E C53E -121.2(6) . . . . ?
O56 S7 C54E C50E -67.9(7) . . . . ?
O56 S7 C54E C53E 119.4(6) . . . . ?
O58 S6A C36E C32E -58.8(8) . . . . ?
O58 S6A C36E C35E 126.7(7) . . . . ?
O63 S5A C54B C50B -61.0(13) . . . . ?
O63 S5A C54B C53B 117.2(13) . . . . ?
O64A S2 C18B C14B 53.7(11) . . . . ?
O64A S2 C18B C17B -113.6(10) . . . . ?
O66 S5A O63 Ca1G 56.5(14) . . . . ?
O66 S5A C54B C50B 177.5(12) . . . . ?
O66 S5A C54B C53B -4.3(14) . . . . ?
O98 S2 C18B C14B 177.4(9) . . . . ?
O98 S2 C18B C17B 10.1(9) . . . . ?
O111 S4 C36B C32B 176.7(16) . . . . ?
O111 S4 C36B C35B -1.8(17) . . . . ?
O139 S1 C18E C14E -179.7(8) . . . . ?
O139 S1 C18E C17E 8.7(9) . . . . ?
O143 S4 C36B C32B -63.2(18) . . . . ?
O143 S4 C36B C35B 118.2(15) . . . . ?
N1A C1B C2B C3B 177.7(9) . . . . ?
N1A C1B C6B C5B -177.9(8) . . . . ?
N1A C1B C6B N1B 2.1(8) . . . . ?
N1D C1E C2E C3E 176.9(9) . . . . ?
N1D C1E C6E C5E -177.3(8) . . . . ?
N1D C1E C6E N1E 2.7(8) . . . . ?
N2A C10B C11B C12B 167.4(8) . . . . ?
N2A C10B C15B C14B -168.8(7) . . . . ?
N2A C10B C15B N2B 11.2(7) . . . . ?
N2D C10E C11E C12E 172.9(8) . . . . ?
N2D C10E C15E C14E -173.6(7) . . . . ?
N2D C10E C15E N2E 6.4(7) . . . . ?
N3A C3A C16B N2B 14.5(13) . . . . ?
N3A C3A C16B C17B -154.9(9) . . . . ?
N3A C19B C20B C21B 168.2(7) . . . . ?
N3A C19B C24B C23B -169.8(6) . . . . ?
N3A C19B C24B N3B 10.2(6) . . . . ?
N3D C3D C16E N2E 14.5(14) . . . . ?
N3D C3D C16E C17E -156.2(10) . . . . ?
N3D C19E C20E C21E 170.3(7) . . . . ?
N3D C19E C24E C23E -171.5(6) . . . . ?
N3D C19E C24E N3E 8.5(6) . . . . ?
N4A C4A C25B N3B 9.0(12) . . . . ?
N4A C4A C25B C26B -167.0(7) . . . . ?
N4A C28B C29B C30B 176.0(12) . . . . ?
N4A C28B C33B N4B 8.0(17) . . . . ?
N4A C28B C33B C32B -173.4(11) . . . . ?
N4B C34B C35B C36B -4(2) . . . . ?
N4D C4D C25E N3E 12.0(12) . . . . ?
N4D C4D C25E C26E -160.2(8) . . . . ?
N4D C28E C29E C30E 168.7(7) . . . . ?
N4D C28E C33E C32E -169.6(6) . . . . ?
N4D C28E C33E N4E 10.4(6) . . . . ?
N5A C5A C34B N4B 14.0(17) . . . . ?
N5A C5A C34B C35B -163.8(12) . . . . ?
N5A C37B C38B C39B 168.8(8) . . . . ?
N5A C37B C42B C41B -170.7(7) . . . . ?
N5A C37B C42B N5B 9.3(7) . . . . ?
N5D C5D C34E N4E 6.9(12) . . . . ?
N5D C5D C34E C35E -163.1(7) . . . . ?
N5D C37E C38E C39E 178.3(12) . . . . ?
N5D C37E C42E N5E 2.1(17) . . . . ?
N5D C37E C42E C41E -175.8(13) . . . . ?
N5E C43E C44E C45E 0(2) . . . . ?
N6A C6A C43B N5B 11.8(11) . . . . ?
N6A C6A C43B C44B -161.2(7) . . . . ?
N6A C46B C47B C48B 178.3(11) . . . . ?
N6A C46B C51B N6B 4.5(17) . . . . ?
N6A C46B C51B C50B -175.5(11) . . . . ?
N6B C52B C53B C54B -5(2) . . . . ?
N6D C6D C43E N5E 11.7(17) . . . . ?
N6D C6D C43E C44E -165.1(12) . . . . ?
N6D C46E C47E C48E 170.5(7) . . . . ?
N6D C46E C51E C50E -171.5(6) . . . . ?
N6D C46E C51E N6E 8.5(6) . . . . ?
N7A C7A C52B N6B 5(2) . . . . ?
N7A C7A C52B C53B -174.4(12) . . . . ?
N7A C55B C56B C57B 175.5(13) . . . . ?
N7A C55B C60B N7B 8.3(17) . . . . ?
N7A C55B C60B C59B -173.6(11) . . . . ?
N7B C61B C62B C63B -1(2) . . . . ?
N7D C7D C52E N6E 13.5(12) . . . . ?
N7D C7D C52E C53E -159.8(8) . . . . ?
N7D C55E C56E C57E 176.4(13) . . . . ?
N7D C55E C60E N7E 5.5(16) . . . . ?
N7D C55E C60E C59E -172.9(10) . . . . ?
N7E C61E C62E C63E 2(2) . . . . ?
N8A C8A C61B N7B 14.0(18) . . . . ?
N8A C8A C61B C62B -164.3(12) . . . . ?
N8A C64B C65B C66B 174.1(11) . . . . ?
N8A C64B C69B N8B 6.5(16) . . . . ?
N8A C64B C69B C68B -172.1(10) . . . . ?
N8B C70B C71B C72B 0(2) . . . . ?
N8D C8D C61E N7E 7.7(16) . . . . ?
N8D C8D C61E C62E -170.3(12) . . . . ?
N8D C64E C65E C66E 173.7(7) . . . . ?
N8D C64E C69E C68E -174.5(6) . . . . ?
N8D C64E C69E N8E 5.5(6) . . . . ?
C1A N1A C1B C2B -16.5(18) . . . . ?
C1A N1A C1B C6B 161.2(13) . . . . ?
C1B N1A C1A O1A 6(3) . . . . ?
C1B N1A C1A C0A -178.8(14) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C6B N1B C7B 180.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C1B C6B N1B 180.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C5B C9B 180.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C4B C5B C6B N1B 180.0 . . . . ?
C4B C5B C9B O1B -3.5(8) . . . . ?
C4B C5B C9B C8B 180.0 . . . . ?
C5B C6B N1B C7B 0.0 . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C6B C5B C9B O1B 176.5(8) . . . . ?
C6B C5B C9B C8B 0.0 . . . . ?
C6B N1B C7B C8B 0.0 . . . . ?
C6B N1B C7B C2A 178.7(8) . . . . ?
N1B C7B C8B C9B 0.0 . . . . ?
N1B C7B C2A O2A -159.7(13) . . . . ?
N1B C7B C2A N2A 22.0(14) . . . . ?
C7B C8B C9B O1B -176.3(9) . . . . ?
C7B C8B C9B C5B 0.0 . . . . ?
C8B C7B C2A O2A 19(2) . . . . ?
C8B C7B C2A N2A -159.3(9) . . . . ?
C9B C5B C6B C1B 180.0 . . . . ?
C9B C5B C6B N1B 0.0 . . . . ?
C1D N1D C1E C2E -5.2(18) . . . . ?
C1D N1D C1E C6E 171.9(12) . . . . ?
C1E N1D C1D O1D -1(2) . . . . ?
C1E N1D C1D C0D -177.8(13) . . . . ?
C1E C2E C3E C4E 0.0 . . . . ?
C1E C6E N1E C7E 180.0 . . . . ?
C2E C1E C6E C5E 0.0 . . . . ?
C2E C1E C6E N1E 180.0 . . . . ?
C2E C3E C4E C5E 0.0 . . . . ?
C3E C4E C5E C6E 0.0 . . . . ?
C3E C4E C5E C9E 180.0 . . . . ?
C4E C5E C6E C1E 0.0 . . . . ?
C4E C5E C6E N1E 180.0 . . . . ?
C4E C5E C9E O30 -5.0(8) . . . . ?
C4E C5E C9E C8E 180.0 . . . . ?
C5E C6E N1E C7E 0.0 . . . . ?
C6E C1E C2E C3E 0.0 . . . . ?
C6E C5E C9E O30 175.0(8) . . . . ?
C6E C5E C9E C8E 0.0 . . . . ?
C6E N1E C7E C8E 0.0 . . . . ?
C6E N1E C7E C2D 176.6(8) . . . . ?
N1E C7E C8E C9E 0.0 . . . . ?
N1E C7E C2D O2D -162.3(10) . . . . ?
N1E C7E C2D N2D 21.7(14) . . . . ?
C7E C8E C9E O30 -175.0(8) . . . . ?
C7E C8E C9E C5E 0.0 . . . . ?
C8E C7E C2D O2D 14.1(17) . . . . ?
C8E C7E C2D N2D -161.9(9) . . . . ?
C9E C5E C6E C1E 180.0 . . . . ?
C9E C5E C6E N1E 0.0 . . . . ?
C2A N2A C10B C11B 11.3(17) . . . . ?
C2A N2A C10B C15B 179.4(13) . . . . ?
C2A C7B C8B C9B -178.6(9) . . . . ?
C2D N2D C10E C11E 9.6(16) . . . . ?
C2D N2D C10E C15E -177.2(11) . . . . ?
C2D C7E C8E C9E -176.2(9) . . . . ?
C3A N3A C19B C20B 5.8(15) . . . . ?
C3A N3A C19B C24B 174.8(11) . . . . ?
C3A C16B C17B C18B 168.8(9) . . . . ?
C3D N3D C19E C20E 7.0(16) . . . . ?
C3D N3D C19E C24E 177.8(12) . . . . ?
C3D C16E C17E C18E 170.0(9) . . . . ?
C4A N4A C28B C29B 6(2) . . . . ?
C4A N4A C28B C33B -175.9(12) . . . . ?
C4A C25B C26B C27B 176.0(7) . . . . ?
C4BA O1B C9B C5B -173.5(14) . . . . ?
C4BA O1B C9B C8B 2.9(18) . . . . ?
C4D N4D C28E C29E 10.4(15) . . . . ?
C4D N4D C28E C33E 179.5(10) . . . . ?
C4D C25E C26E C27E 171.8(8) . . . . ?
C5A N5A C37B C38B 14.8(16) . . . . ?
C5A N5A C37B C42B -175.5(11) . . . . ?
C5A C34B C35B C36B 173.6(14) . . . . ?
C5D N5D C37E C38E 5(2) . . . . ?
C5D N5D C37E C42E -172.8(12) . . . . ?
C5D C34E C35E C36E 169.5(8) . . . . ?
C6A N6A C46B C47B 3.0(19) . . . . ?
C6A N6A C46B C51B -174.6(12) . . . . ?
C6A C43B C44B C45B 172.7(8) . . . . ?
C6D N6D C46E C47E 12.5(14) . . . . ?
C6D N6D C46E C51E -176.5(10) . . . . ?
C6D C43E C44E C45E 177.0(12) . . . . ?
C7A N7A C55B C56B 16(2) . . . . ?
C7A N7A C55B C60B -164.7(13) . . . . ?
C7A C52B C53B C54B 174.5(13) . . . . ?
C7D N7D C55E C56E 2(2) . . . . ?
C7D N7D C55E C60E -179.6(12) . . . . ?
C7D C52E C53E C54E 173.0(8) . . . . ?
C8 O30 C9E C5E -171.1(9) . . . . ?
C8 O30 C9E C8E 3.9(13) . . . . ?
C8A N8A C64B C65B 2(2) . . . . ?
C8A N8A C64B C69B 178.1(12) . . . . ?
C8A C61B C62B C63B 176.8(13) . . . . ?
C8D N8D C64E C65E 10.6(14) . . . . ?
C8D N8D C64E C69E -175.4(10) . . . . ?
C8D C61E C62E C63E 179.5(12) . . . . ?
C9A C70B C71B C72B -179.6(12) . . . . ?
C9D C70E C71E C72E 172.4(8) . . . . ?
C10B N2A C2A O2A -3(3) . . . . ?
C10B N2A C2A C7B 174.8(10) . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C10B C15B N2B C16B 180.0 . . . . ?
C11B C10B C15B C14B 0.0 . . . . ?
C11B C10B C15B N2B 180.0 . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C12B C13B C14B C18B 180.0 . . . . ?
C13B C14B C15B C10B 0.0 . . . . ?
C13B C14B C15B N2B 180.0 . . . . ?
C13B C14B C18B S2 13.3(6) . . . . ?
C13B C14B C18B C17B 180.0 . . . . ?
C14B C15B N2B C16B 0.0 . . . . ?
C15B C10B C11B C12B 0.0 . . . . ?
C15B C14B C18B S2 -166.7(6) . . . . ?
C15B C14B C18B C17B 0.0 . . . . ?
C15B N2B C16B C3A -170.2(8) . . . . ?
C15B N2B C16B C17B 0.0 . . . . ?
N2B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B S2 167.8(5) . . . . ?
C16B C17B C18B C14B 0.0 . . . . ?
C18B C14B C15B C10B 180.0 . . . . ?
C18B C14B C15B N2B 0.0 . . . . ?
C10E N2D C2D O2D 0(2) . . . . ?
C10E N2D C2D C7E 176.1(9) . . . . ?
C10E C11E C12E C13E 0.0 . . . . ?
C10E C15E N2E C16E 180.0 . . . . ?
C11E C10E C15E C14E 0.0 . . . . ?
C11E C10E C15E N2E 180.0 . . . . ?
C11E C12E C13E C14E 0.0 . . . . ?
C12E C13E C14E C15E 0.0 . . . . ?
C12E C13E C14E C18E 180.0 . . . . ?
C13E C14E C15E C10E 0.0 . . . . ?
C13E C14E C15E N2E 180.0 . . . . ?
C13E C14E C18E S1 9.0(6) . . . . ?
C13E C14E C18E C17E 180.0 . . . . ?
C14E C15E N2E C16E 0.0 . . . . ?
C15E C10E C11E C12E 0.0 . . . . ?
C15E C14E C18E S1 -171.0(6) . . . . ?
C15E C14E C18E C17E 0.0 . . . . ?
C15E N2E C16E C3D -171.6(8) . . . . ?
C15E N2E C16E C17E 0.0 . . . . ?
N2E C16E C17E C18E 0.0 . . . . ?
C16E C17E C18E S1 172.3(5) . . . . ?
C16E C17E C18E C14E 0.0 . . . . ?
C18E C14E C15E C10E 180.0 . . . . ?
C18E C14E C15E N2E 0.0 . . . . ?
C19B N3A C3A O3A 6(2) . . . . ?
C19B N3A C3A C16B -172.3(9) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C19B C24B N3B C25B 180.0 . . . . ?
C20B C19B C24B C23B 0.0 . . . . ?
C20B C19B C24B N3B 180.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C21B C22B C23B C27B 180.0 . . . . ?
C22B C23B C24B C19B 0.0 . . . . ?
C22B C23B C24B N3B 180.0 . . . . ?
C22B C23B C27B O45 7.3(7) . . . . ?
C22B C23B C27B C26B 180.0 . . . . ?
C23B C24B N3B C25B 0.0 . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
C24B C23B C27B O45 -172.7(7) . . . . ?
C24B C23B C27B C26B 0.0 . . . . ?
C24B N3B C25B C4A -176.0(7) . . . . ?
C24B N3B C25B C26B 0.0 . . . . ?
N3B C25B C26B C27B 0.0 . . . . ?
C25B C26B C27B O45 172.2(8) . . . . ?
C25B C26B C27B C23B 0.0 . . . . ?
C27B C23B C24B C19B 180.0 . . . . ?
C27B C23B C24B N3B 0.0 . . . . ?
C19E N3D C3D O3D 1(2) . . . . ?
C19E N3D C3D C16E -177.7(9) . . . . ?
C19E C20E C21E C22E 0.0 . . . . ?
C19E C24E N3E C25E 180.0 . . . . ?
C20E C19E C24E C23E 0.0 . . . . ?
C20E C19E C24E N3E 180.0 . . . . ?
C20E C21E C22E C23E 0.0 . . . . ?
C21E C22E C23E C24E 0.0 . . . . ?
C21E C22E C23E C27E 180.0 . . . . ?
C22E C23E C24E C19E 0.0 . . . . ?
C22E C23E C24E N3E 180.0 . . . . ?
C22E C23E C27E O19 5.5(8) . . . . ?
C22E C23E C27E C26E 180.0 . . . . ?
C23E C24E N3E C25E 0.0 . . . . ?
C24E C19E C20E C21E 0.0 . . . . ?
C24E C23E C27E O19 -174.5(8) . . . . ?
C24E C23E C27E C26E 0.0 . . . . ?
C24E N3E C25E C4D -172.5(7) . . . . ?
C24E N3E C25E C26E 0.0 . . . . ?
N3E C25E C26E C27E 0.0 . . . . ?
C25E C26E C27E O19 174.3(8) . . . . ?
C25E C26E C27E C23E 0.0 . . . . ?
C27E C23E C24E C19E 180.0 . . . . ?
C27E C23E C24E N3E 0.0 . . . . ?
C28B N4A C4A O4A 3(2) . . . . ?
C28B N4A C4A C25B -177.0(10) . . . . ?
C28B C29B C30B C31B -2(2) . . . . ?
C28E N4D C4D O4D 3(2) . . . . ?
C28E N4D C4D C25E -177.8(9) . . . . ?
C28E C29E C30E C31E 0.0 . . . . ?
C28E C33E N4E C34E 180.0 . . . . ?
C29E C28E C33E C32E 0.0 . . . . ?
C29E C28E C33E N4E 180.0 . . . . ?
C29E C30E C31E C32E 0.0 . . . . ?
C30E C31E C32E C33E 0.0 . . . . ?
C30E C31E C32E C36E 180.0 . . . . ?
C31E C32E C33E C28E 0.0 . . . . ?
C31E C32E C33E N4E 180.0 . . . . ?
C31E C32E C36E S6A 5.9(5) . . . . ?
C31E C32E C36E C35E 180.0 . . . . ?
C32E C33E N4E C34E 0.0 . . . . ?
C33E C28E C29E C30E 0.0 . . . . ?
C33E C32E C36E S6A -174.1(6) . . . . ?
C33E C32E C36E C35E 0.0 . . . . ?
C33E N4E C34E C5D -170.4(7) . . . . ?
C33E N4E C34E C35E 0.0 . . . . ?
N4E C34E C35E C36E 0.0 . . . . ?
C34E C35E C36E S6A 174.9(5) . . . . ?
C34E C35E C36E C32E 0.0 . . . . ?
C36E C32E C33E C28E 180.0 . . . . ?
C36E C32E C33E N4E 0.0 . . . . ?
C29B C28B C33B N4B -173.6(12) . . . . ?
C29B C28B C33B C32B 5(2) . . . . ?
C29B C30B C31B C32B 3(3) . . . . ?
C30B C31B C32B C33B -1(3) . . . . ?
C30B C31B C32B C36B 176.0(17) . . . . ?
C31B C32B C33B N4B 175.0(14) . . . . ?
C31B C32B C33B C28B -4(2) . . . . ?
C31B C32B C36B S4 5(3) . . . . ?
C31B C32B C36B C35B -176.9(17) . . . . ?
C33B N4B C34B C5A -175.5(11) . . . . ?
C33B N4B C34B C35B 2.2(19) . . . . ?
C33B C28B C29B C30B -2(2) . . . . ?
C33B C32B C36B S4 -178.6(11) . . . . ?
C33B C32B C36B C35B 0(3) . . . . ?
C34B N4B C33B C28B 179.5(11) . . . . ?
C34B N4B C33B C32B 0.9(19) . . . . ?
C34B C35B C36B S4 -178.6(10) . . . . ?
C34B C35B C36B C32B 3(3) . . . . ?
C36B C32B C33B N4B -2(2) . . . . ?
C36B C32B C33B C28B 179.5(14) . . . . ?
C37B N5A C5A O5A -3(2) . . . . ?
C37B N5A C5A C34B 178.7(10) . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C37B C42B N5B C43B 180.0 . . . . ?
C38B C37B C42B C41B 0.0 . . . . ?
C38B C37B C42B N5B 180.0 . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C39B C40B C41B C42B 0.0 . . . . ?
C39B C40B C41B C45B 180.0 . . . . ?
C40B C41B C42B C37B 0.0 . . . . ?
C40B C41B C42B N5B 180.0 . . . . ?
C40B C41B C45B O4AA 7.9(7) . . . . ?
C40B C41B C45B C44B 180.0 . . . . ?
C41B C42B N5B C43B 0.0 . . . . ?
C42B C37B C38B C39B 0.0 . . . . ?
C42B C41B C45B O4AA -172.1(7) . . . . ?
C42B C41B C45B C44B 0.0 . . . . ?
C42B N5B C43B C6A -173.2(7) . . . . ?
C42B N5B C43B C44B 0.0 . . . . ?
N5B C43B C44B C45B 0.0 . . . . ?
C43B C44B C45B O4AA 172.1(7) . . . . ?
C43B C44B C45B C41B 0.0 . . . . ?
C45B C41B C42B C37B 180.0 . . . . ?
C45B C41B C42B N5B 0.0 . . . . ?
C37E N5D C5D O5D 4(2) . . . . ?
C37E N5D C5D C34E -172.2(11) . . . . ?
C37E C38E C39E C40E 0(2) . . . . ?
C38E C37E C42E N5E -176.0(12) . . . . ?
C38E C37E C42E C41E 6(2) . . . . ?
C38E C39E C40E C41E 2(2) . . . . ?
C39 O13 C45E C41E -174.7(11) . . . . ?
C39 O13 C45E C44E 0.6(19) . . . . ?
C39E C40E C41E C42E 0(2) . . . . ?
C39E C40E C41E C45E -178.6(13) . . . . ?
C40E C41E C42E N5E 178.2(12) . . . . ?
C40E C41E C42E C37E -4(2) . . . . ?
C40E C41E C45E O13 -2.9(19) . . . . ?
C40E C41E C45E C44E -178.5(14) . . . . ?
C42E N5E C43E C6D -177.1(11) . . . . ?
C42E N5E C43E C44E -0.5(18) . . . . ?
C42E C37E C38E C39E -4(2) . . . . ?
C42E C41E C45E O13 178.7(11) . . . . ?
C42E C41E C45E C44E 3.1(19) . . . . ?
C43E N5E C42E C37E -176.0(11) . . . . ?
C43E N5E C42E C41E 2.0(18) . . . . ?
C43E C44E C45E O13 -176.7(11) . . . . ?
C43E C44E C45E C41E -2(2) . . . . ?
C45E C41E C42E N5E -3.2(19) . . . . ?
C45E C41E C42E C37E 174.5(12) . . . . ?
C46B N6A C6A O6A 1(2) . . . . ?
C46B N6A C6A C43B -175.7(10) . . . . ?
C46B C47B C48B C49B -1(2) . . . . ?
C46E N6D C6D O6D 0.2(19) . . . . ?
C46E N6D C6D C43E -178.5(10) . . . . ?
C46E C47E C48E C49E 0.0 . . . . ?
C46E C51E N6E C52E 180.0 . . . . ?
C47E C46E C51E C50E 0.0 . . . . ?
C47E C46E C51E N6E 180.0 . . . . ?
C47E C48E C49E C50E 0.0 . . . . ?
C48E C49E C50E C51E 0.0 . . . . ?
C48E C49E C50E C54E 180.0 . . . . ?
C49E C50E C51E C46E 0.0 . . . . ?
C49E C50E C51E N6E 180.0 . . . . ?
C49E C50E C54E S7 7.7(5) . . . . ?
C49E C50E C54E C53E 180.0 . . . . ?
C50E C51E N6E C52E 0.0 . . . . ?
C51E C46E C47E C48E 0.0 . . . . ?
C51E C50E C54E S7 -172.3(5) . . . . ?
C51E C50E C54E C53E 0.0 . . . . ?
C51E N6E C52E C7D -173.7(7) . . . . ?
C51E N6E C52E C53E 0.0 . . . . ?
N6E C52E C53E C54E 0.0 . . . . ?
C52E C53E C54E S7 173.1(5) . . . . ?
C52E C53E C54E C50E 0.0 . . . . ?
C54E S7 O56 Ca2G -60.7(9) . . . . ?
C54E C50E C51E C46E 180.0 . . . . ?
C54E C50E C51E N6E 0.0 . . . . ?
C47B C46B C51B N6B -173.2(11) . . . . ?
C47B C46B C51B C50B 6.8(18) . . . . ?
C47B C48B C49B C50B 2(2) . . . . ?
C48B C49B C50B C51B 0(2) . . . . ?
C48B C49B C50B C54B 176.6(14) . . . . ?
C49B C50B C51B N6B 175.1(13) . . . . ?
C49B C50B C51B C46B -4.9(19) . . . . ?
C49B C50B C54B S5A 4(2) . . . . ?
C49B C50B C54B C53B -174.3(14) . . . . ?
C51B N6B C52B C7A -174.0(12) . . . . ?
C51B N6B C52B C53B 5(2) . . . . ?
C51B C46B C47B C48B -4.1(18) . . . . ?
C51B C50B C54B S5A -179.8(9) . . . . ?
C51B C50B C54B C53B 2(2) . . . . ?
C52B N6B C51B C46B 178.1(12) . . . . ?
C52B N6B C51B C50B -2(2) . . . . ?
C52B C53B C54B S5A -177.3(10) . . . . ?
C52B C53B C54B C50B 1(2) . . . . ?
C54B S5A O63 Ca1G -58.8(14) . . . . ?
C54B C50B C51B N6B -1.7(19) . . . . ?
C54B C50B C51B C46B 178.3(12) . . . . ?
C55B N7A C7A O7A 4(3) . . . . ?
C55B N7A C7A C52B -176.7(12) . . . . ?
C55B C56B C57B C58B -1(2) . . . . ?
C55E N7D C7D O7D 12(2) . . . . ?
C55E N7D C7D C52E -169.6(10) . . . . ?
C55E C56E C57E C58E -2(2) . . . . ?
C56B C55B C60B N7B -172.7(13) . . . . ?
C56B C55B C60B C59B 5(2) . . . . ?
C56B C57B C58B C59B 4(3) . . . . ?
C56E C55E C60E N7E -176.3(11) . . . . ?
C56E C55E C60E C59E 5.3(18) . . . . ?
C56E C57E C58E C59E 1(2) . . . . ?
C57B C58B C59B C60B -2(2) . . . . ?
C57B C58B C59B C63B 177.6(15) . . . . ?
C57E C58E C59E C60E 2.6(19) . . . . ?
C57E C58E C59E C63E 179.2(13) . . . . ?
C58B C59B C60B N7B 175.2(12) . . . . ?
C58B C59B C60B C55B -2.8(19) . . . . ?
C58B C59B C63B O20 4(2) . . . . ?
C58B C59B C63B C62B -173.3(13) . . . . ?
C58E C59E C60E N7E 175.9(11) . . . . ?
C58E C59E C60E C55E -5.8(18) . . . . ?
C58E C59E C63E O6AA 3.3(18) . . . . ?
C58E C59E C63E C62E -176.4(13) . . . . ?
C60B N7B C61B C8A -175.0(11) . . . . ?
C60B N7B C61B C62B 3.3(18) . . . . ?
C60B C55B C56B C57B -3(2) . . . . ?
C60B C59B C63B O20 -177.3(11) . . . . ?
C60B C59B C63B C62B 5.9(19) . . . . ?
C60E N7E C61E C8D 179.8(10) . . . . ?
C60E N7E C61E C62E -2.3(17) . . . . ?
C60E C55E C56E C57E -2(2) . . . . ?
C60E C59E C63E O6AA -180.0(10) . . . . ?
C60E C59E C63E C62E 0.3(18) . . . . ?
C61B N7B C60B C55B 177.5(11) . . . . ?
C61B N7B C60B C59B -0.4(18) . . . . ?
C61B C62B C63B O20 -180.0(12) . . . . ?
C61B C62B C63B C59B -4(2) . . . . ?
C61E N7E C60E C55E -176.3(11) . . . . ?
C61E N7E C60E C59E 1.9(17) . . . . ?
C61E C62E C63E O6AA 179.6(12) . . . . ?
C61E C62E C63E C59E -1(2) . . . . ?
C63B C59B C60B N7B -4.0(19) . . . . ?
C63B C59B C60B C55B 178.0(12) . . . . ?
C63E C59E C60E N7E -1.0(17) . . . . ?
C63E C59E C60E C55E 177.3(11) . . . . ?
C64B N8A C8A O8A 12(2) . . . . ?
C64B N8A C8A C61B -168.6(12) . . . . ?
C64B C65B C66B C67B -0.8(19) . . . . ?
C64E N8D C8D O8D 5(2) . . . . ?
C64E N8D C8D C61E -175.2(9) . . . . ?
C64E C65E C66E C67E 0.0 . . . . ?
C64E C69E N8E C70E 180.0 . . . . ?
C65E C64E C69E C68E 0.0 . . . . ?
C65E C64E C69E N8E 180.0 . . . . ?
C65E C66E C67E C68E 0.0 . . . . ?
C66E C67E C68E C69E 0.0 . . . . ?
C66E C67E C68E C72E 180.0 . . . . ?
C67E C68E C69E C64E 0.0 . . . . ?
C67E C68E C69E N8E 180.0 . . . . ?
C67E C68E C72E S2A 3.8(5) . . . . ?
C67E C68E C72E C71E 180.0 . . . . ?
C68E C69E N8E C70E 0.0 . . . . ?
C69E C64E C65E C66E 0.0 . . . . ?
C69E C68E C72E S2A -176.2(5) . . . . ?
C69E C68E C72E C71E 0.0 . . . . ?
C69E N8E C70E C9D -173.6(7) . . . . ?
C69E N8E C70E C71E 0.0 . . . . ?
N8E C70E C71E C72E 0.0 . . . . ?
C70E C71E C72E S2A 176.6(4) . . . . ?
C70E C71E C72E C68E 0.0 . . . . ?
C72E C68E C69E C64E 180.0 . . . . ?
C72E C68E C69E N8E 0.0 . . . . ?
C65B C64B C69B N8B -177.6(12) . . . . ?
C65B C64B C69B C68B 3.9(18) . . . . ?
C65B C66B C67B C68B 1(2) . . . . ?
C66B C67B C68B C69B 2(2) . . . . ?
C66B C67B C68B C72B -178.4(12) . . . . ?
C67B C68B C69B N8B 177.5(12) . . . . ?
C67B C68B C69B C64B -4.0(18) . . . . ?
C67B C68B C72B S4A 7(2) . . . . ?
C67B C68B C72B C71B -176.6(13) . . . . ?
C69B N8B C70B C9A -179.4(11) . . . . ?
C69B N8B C70B C71B 1.0(18) . . . . ?
C69B C64B C65B C66B -1(2) . . . . ?
C69B C68B C72B S4A -173.4(10) . . . . ?
C69B C68B C72B C71B 3.1(19) . . . . ?
C70B N8B C69B C64B -178.4(11) . . . . ?
C70B N8B C69B C68B 0.2(18) . . . . ?
C70B C71B C72B S4A 174.7(9) . . . . ?
C70B C71B C72B C68B -2(2) . . . . ?
C72B C68B C69B N8B -2.3(18) . . . . ?
C72B C68B C69B C64B 176.3(11) . . . . ?
C84 O6AA C63E C59E 172.4(12) . . . . ?
C84 O6AA C63E C62E -7.9(19) . . . . ?
C138 O20 C63B C59B 179.1(12) . . . . ?
C138 O20 C63B C62B -4(2) . . . . ?
C142 O45 C27B C23B 170.0(11) . . . . ?
C142 O45 C27B C26B -2.4(15) . . . . ?
C157 O4AA C45B C41B 172.0(9) . . . . ?
C157 O4AA C45B C44B -0.1(13) . . . . ?
C162 O19 C27E C23E 172.2(11) . . . . ?
C162 O19 C27E C26E -2.2(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Hanging drop vapor diffusion'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_h187
_database_code_depnum_ccdc_archive 'CCDC 1523119'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_audit_creation_date             2016-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'38(O), C96 H50 N16 O20, C102 H67 N16 O27, C100 H59 N16 O26, C99 H54 N16 O24'
_chemical_formula_sum            'C397 H230 N64 O135'
_chemical_formula_weight         8056.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   28.255(4)
_cell_length_b                   51.842(7)
_cell_length_c                   30.331(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.957(2)
_cell_angle_gamma                90
_cell_volume                     41490(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7829
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.3
_cell_measurement_theta_min      13.3
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'CrystalClear-SM Expert 1.36 (Rigaku, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             16560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            190232
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        55.477
_diffrn_reflns_theta_max         55.477
_diffrn_reflns_theta_min         1.704
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku PILATUS 200K'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rigaku FRX'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23207
_reflns_number_total             51893
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;

_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.688
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4313
_refine_ls_number_reflns         51893
_refine_ls_number_restraints     3954
_refine_ls_R_factor_all          0.2844
_refine_ls_R_factor_gt           0.1773
_refine_ls_restrained_S_all      1.650
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4532
_refine_ls_wR_factor_ref         0.5229
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C63C-C6
 1.52 with sigma of 0.02
 O0AA-C3
 1.24 with sigma of 0.02
 O8G-C3
 1.35 with sigma of 0.02
 C4G-C3G
 1.52 with sigma of 0.02
 C72B-C15F
 1.52 with sigma of 0.02
 C14F-C13F
 1.52 with sigma of 0.02
 C9F-C45B
 1.52 with sigma of 0.02
 C3F-C18B
 1.52 with sigma of 0.02
 C6AA-C15G
 1.52 with sigma of 0.02
 C9D-C1H
 1.52 with sigma of 0.02
 C72A-C15E
 1.52 with sigma of 0.02
 C279-C15E
 1.52 with sigma of 0.02
 C9E-C11
 1.525 with sigma of 0.02
 C9F-C7AA
 1.525 with sigma of 0.02
 C8E-C7E
 1.525 with sigma of 0.02
 C2E-C1E
 1.525 with sigma of 0.02
 C12E-C11E
 1.525 with sigma of 0.02
 C4-C3F
 1.525 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O0AA) \\sim Ueq, Uanis(O8G) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O63) \\sim Ueq, Uanis(O64) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O49) \\sim Ueq, Uanis(O2BA) \\sim Ueq, Uanis(C12H) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C55C) \\sim Ueq, Uanis(C56C) \\sim Ueq, Uanis(C57C) \\sim Ueq,
Uanis(C58C) \\sim Ueq, Uanis(C59C) \\sim Ueq, Uanis(C60C) \\sim Ueq,
Uanis(N5AA) \\sim Ueq, Uanis(C61C) \\sim Ueq, Uanis(C62C) \\sim Ueq,
Uanis(C63C) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C7AA) \\sim Ueq, Uanis(C9F) \\sim Ueq, Uanis(C45B) \\sim Ueq, Uanis(C44B)
\\sim Ueq, Uanis(C43B) \\sim Ueq, Uanis(N5B) \\sim Ueq, Uanis(C42B) \\sim Ueq,
Uanis(C41B) \\sim Ueq, Uanis(C40B) \\sim Ueq, Uanis(C39B) \\sim Ueq,
Uanis(C38B) \\sim Ueq, Uanis(C37B) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O327) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C1G) \\sim Ueq, Uanis(C9C) \\sim Ueq, Uanis(C27C) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C4E) = Uanis(O93) = Uanis(C3E)
Uanis(O2I) = Uanis(C4I) = Uanis(C5I) = Uanis(O3I) = Uanis(C6I) = Uanis(C7I) =
Uanis(O4I)
Uanis(C82) = Uanis(C315) = Uanis(O89) = Uanis(C283)
Uanis(O2BA) = Uanis(C12H) = Uanis(O49) = Uanis(C11H) = Uanis(C54D)
Uanis(C8E) = Uanis(C7E) = Uanis(C36A)
Uanis(C4K) = Uanis(C5K) = Uanis(O3K) = Uanis(C6K) = Uanis(C7K)
Uanis(O16E) = Uanis(C279) = Uanis(C15E)
Uanis(C1G) = Uanis(C9C) = Uanis(C6C) = Uanis(N1C) = Uanis(C7C) = Uanis(C8C)
Uanis(C11) = Uanis(C9E) = Uanis(C45A)
4. Rigid body (RIGU) restrains
 C7AA, C9F, C45B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3CA, C4, C3F, C18B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C3G(H3GA,H3GB), C5K(H5KA,H5KB), C6K(H6KA,H6KB), C9G(H9GA,H9GB), C11G(H11K,
 H11L), C1H(H1HA,H1HB), C2L(H2LA,H2LB), C3H(H3HA,H3HB), C4AA(H4AA,H4AB),
 C4L(H4LA,H4LB), C5L(H5LA,H5LB), C6L(H6LA,H6LB), C7H(H7HA,H7HB), C9H(H9HA,H9HB),
  C11H(H11A,H11B), C13H(H13A,H13B), C15H(H15A,H15B), C1E(H1EA,H1EB), C3E(H3EA,
 H3EB), C4I(H4IA,H4IB), C5E(H5EA,H5EB), C5I(H5IA,H5IB), C6I(H6IA,H6IB),
 C9E(H9EA,H9EB), C11E(H11E,H11F), C13E(H13E,H13F), C15E(H15C,H15D), C1F(H1FA,
 H1FB), C7F(H7FA,H7FB), C11F(H11H,H11I), C13F(H13H,H13I), C15F(H15E,H15F),
 C283(H28A,H28B), C315(H31C,H31E)
5.b Aromatic/amide H refined with riding coordinates:
 N1K(H1K), N2K(H2K), N3K(H3K), N4K(H4K), N5K(H5K), N6K(H6K), N7K(H7K),
 N8K(H8K), C2C(H2C), C3C(H3C), C4C(H4C), C8C(H8C), C11C(H11J), C12C(H12C),
 C13C(H13J), C17C(H17C), C20C(H20C), C21C(H21C), C22C(H22C), C26C(H26C),
 C29C(H29C), C30C(H30C), C31C(H31F), C35C(H35C), C38C(H38C), C39C(H39C),
 C40C(H40C), C44C(H44C), C47C(H47C), C48C(H48C), C49C(H49C), C53C(H53C),
 C56C(H56C), C57C(H57C), C58C(H58C), C62C(H62C), C65C(H65C), C66C(H66C),
 C67C(H67C), C71C(H71C), N1L(H1L), N2L(H2L), N3L(H3L), N4L(H4L), N5L(H5L),
 N6L(H6L), N7L(H7L), N8L(H8L), C2D(H2D), C3D(H3D), C4D(H4D), C8D(H8D),
 C11D(H11D), C12D(H12D), C13D(H13D), C17D(H17D), C20D(H20D), C21D(H21D),
 C22D(H22D), C26D(H26D), C29D(H29D), C30D(H30D), C31D(H31D), C35D(H35D),
 C38D(H38D), C39D(H39D), C40D(H40D), C44D(H44D), C47D(H47D), C48D(H48D),
 C49D(H49D), C53D(H53D), C56D(H56D), C57D(H57D), C58D(H58D), C62D(H62D),
 C65D(H65D), C66D(H66D), C67D(H67D), C71D(H71D), N1I(H1I), N2I(H2I), N3I(H3I),
 N4I(H4I), N5I(H5I), N6I(H6I), N7I(H7I), N8I(H8I), C2A(H2A), C3A(H3A), C4A(H4A),
  C8A(H8A), C11A(H11C), C12A(H12A), C13A(H13C), C17A(H17A), C20A(H20A),
 C21A(H21A), C22A(H22A), C26A(H26A), C29A(H29A), C30A(H30A), C31A(H31A),
 C35A(H35A), C38A(H38A), C39A(H39A), C40A(H40A), C44A(H44A), C47A(H47A),
 C48A(H48A), C49A(H49A), C53A(H53A), C56A(H56A), C57A(H57A), C58A(H58A),
 C62A(H62A), C65A(H65A), C66A(H66A), C67A(H67A), N0AA(H0AA), N10(H10), N27(H27),
  N29(H29), N32(H32), N35(H35), N41(H41), N46(H46), C2B(H2B), C3B(H3B),
 C4B(H4B), C8B(H8B), C11B(H11G), C12B(H12B), C13B(H13G), C17B(H17B), C20B(H20B),
  C21B(H21B), C22B(H22B), C26B(H26B), C29B(H29B), C30B(H30B), C31B(H31B),
 C35B(H35B), C38B(H38B), C39B(H39B), C40B(H40B), C44B(H44B), C47B(H47B),
 C48B(H48B), C49B(H49B), C53B(H53B), C56B(H56B), C57B(H57B), C58B(H58B),
 C62B(H62B), C65B(H65B), C66B(H66B), C67B(H67B), C71B(H71B)
5.c Naphthalene refined as free rotating group:
 C1C(C2C,C3C,C4C,C5C,C6C,N1C,C7C,C8C,C9C), C10C(C11C,C12C,C13C,C14C,C15C,N2C,
 C16C,C17C,C18C), C19C(C20C,C21C,C22C,C23C,C24C,N3C,C25C,C26C,C27C), C28C(C29C,
 C30C,C31C,C32C,C33C,N4C,C34C,C35C,C36C), C37C(C38C,C39C,C40C,C41C,C42C,N5C,
 C43C,C44C,C45C), C46C(C47C,C48C,C49C,C50C,C51C,N6C,C52C,C53C,C54C), C55C(C56C,
 C57C,C58C,C59C,C60C,N5AA,C61C,C62C,C63C), C64C(C65C,C66C,C67C,C68C,C69C,N8C,
 C70C,C71C,C72C), C1D(C2D,C3D,C4D,C5D,C6D,N1D,C7D,C8D,C9D), C10D(C11D,C12D,C13D,
 C14D,C15D,N2D,C16D,C17D,C18D), C19D(C20D,C21D,C22D,C23D,C24D,N3D,C25D,C26D,
 C27D), C28D(C29D,C30D,C31D,C32D,C33D,N4D,C34D,C35D,C36D), C37D(C38D,C39D,C40D,
 C41D,C42D,N5D,C43D,C44D,C45D), C46D(C47D,C48D,C49D,C50D,C51D,N6D,C52D,C53D,
 C54D), C55D(C56D,C57D,C58D,C59D,C60D,N7D,C61D,C62D,C63D), C64D(C65D,C66D,C67D,
 C68D,C69D,N8D,C70D,C71D,C72D), C1A(C2A,C3A,C4A,C5A,C6A,N1A,C7A,C8A,C9A),
 C10A(C11A,C12A,C13A,C14A,C15A,N2A,C16A,C17A,C18A), C19A(C20A,C21A,C22A,C23A,
 C24A,N3A,C25A,C26A,C27A), C28A(C29A,C30A,C31A,C32A,C33A,N4A,C34A,C35A,C36A),
 C37A(C38A,C39A,C40A,C41A,C42A,N5A,C43A,C44A,C45A), C46A(C47A,C48A,C49A,C50A,
 C51A,N6A,C52A,C53A,C54A), C55A(C56A,C57A,C58A,C59A,C60A,N7A,C61A,C62A,C63A),
 C64A(C65A,C66A,C67A,C68A,C69A,N8A,C70A,C71A,C72A), C1B(C2B,C3B,C4B,C5B,C6B,N1B,
 C7B,C8B,C9B), C10B(C11B,C12B,C13B,C14B,C15B,N2B,C16B,C17B,C18B), C19B(C20B,
 C21B,C22B,C23B,C24B,N3B,C25B,C26B,C27B), C28B(C29B,C30B,C31B,C32B,C33B,N4B,
 C34B,C35B,C36B), C37B(C38B,C39B,C40B,C41B,C42B,N5B,C43B,C44B,C45B), C46B(C47B,
 C48B,C49B,C50B,C51B,N6B,C52B,C53B,C54B), C55B(C56B,C57B,C58B,C59B,C60B,N7B,
 C61B,C62B,C63B), C64B(C65B,C66B,C67B,C68B,C69B,N8B,C70B,C71B,C72B)
5.d Idealised Me refined as rotating group:
 C3AA(H3AA,H3AB,H3AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O0A O 0.5786(5) 0.5080(2) 0.2746(6) 0.169(5) Uani 1 1 d . U . . .
O1 O 0.4746(4) 0.1096(2) 0.2854(4) 0.136(4) Uani 1 1 d . U . . .
O0AA O 0.7083(8) 0.4506(4) 0.4224(10) 0.276(11) Uani 1 1 d D U . . .
O0CA O 0.4830(7) 0.4886(4) 0.0401(10) 0.314(13) Uani 1 1 d . U . . .
O3BA O 1.0416(9) 0.4460(5) 0.1619(8) 0.236(10) Uiso 1 1 d . U . . .
O3K O 0.8889(5) 0.3477(3) 0.2820(6) 0.160(3) Uani 1 1 d . U . . .
O4K O 0.8756(6) 0.3406(3) 0.1608(7) 0.204(7) Uani 1 1 d . U . . .
O5K O 0.6728(4) 0.38392(19) 0.2857(4) 0.123(4) Uani 1 1 d . U . . .
O6K O 0.9682(4) 0.40851(18) 0.3045(4) 0.123(4) Uani 1 1 d . U . . .
O7K O 0.6734(5) 0.4250(2) 0.1101(5) 0.182(6) Uani 1 1 d . U . . .
O8G O 0.6867(8) 0.4894(3) 0.4103(7) 0.230(8) Uani 1 1 d D U . . .
O8K O 0.8616(6) 0.46782(17) 0.3772(5) 0.153(5) Uani 1 1 d . U . . .
O9K O 0.8359(4) 0.47376(19) 0.0969(4) 0.114(3) Uani 1 1 d . U . . .
O10K O 0.6752(4) 0.51717(17) 0.2666(4) 0.123(4) Uani 1 1 d . U . . .
O11K O 0.9572(4) 0.54269(19) 0.2508(5) 0.160(6) Uani 1 1 d . U . . .
O12G O 0.5471(8) 0.4618(4) 0.0800(11) 0.287(12) Uani 1 1 d . U . . .
O12K O 0.6514(4) 0.56564(17) 0.1042(3) 0.098(3) Uani 1 1 d . U . . .
O13K O 0.7130(3) 0.56620(13) 0.1762(3) 0.069(2) Uani 1 1 d . U . . .
O35 O 1.0510(7) 0.4351(4) 0.2431(7) 0.218(7) Uiso 1 1 d . U . . .
O63 O 0.9872(7) 0.3754(3) 0.4700(6) 0.205(7) Uani 1 1 d . U . . .
O64 O 0.9807(10) 0.3912(4) 0.5339(7) 0.301(13) Uani 1 1 d . U . . .
N1K N 0.8207(6) 0.3490(2) 0.1956(6) 0.128(5) Uani 1 1 d . U . . .
H1K H 0.817311 0.351534 0.222276 0.153 Uiso 1 1 calc R . . . .
N2K N 0.7559(5) 0.38810(17) 0.2941(4) 0.086(3) Uani 1 1 d . U . . .
H2K H 0.775589 0.387636 0.278040 0.103 Uiso 1 1 calc R . . . .
N3K N 0.8872(4) 0.41071(17) 0.2499(4) 0.078(3) Uani 1 1 d . U . . .
H3K H 0.856192 0.412709 0.247702 0.094 Uiso 1 1 calc R . . . .
N4K N 0.7239(5) 0.4350(2) 0.1867(6) 0.108(4) Uani 1 1 d . U . . .
H4K H 0.754804 0.435691 0.205905 0.129 Uiso 1 1 calc R . . . .
N5K N 0.8577(4) 0.46865(18) 0.3008(4) 0.084(3) Uani 1 1 d . U . . .
H5K H 0.837140 0.466455 0.272274 0.100 Uiso 1 1 calc R . . . .
N6K N 0.7897(3) 0.48332(18) 0.1450(4) 0.075(3) Uani 1 1 d . U . . .
H6K H 0.793029 0.485673 0.174058 0.090 Uiso 1 1 calc R . . . .
N7K N 0.7542(4) 0.51928(16) 0.2653(4) 0.075(3) Uani 1 1 d . U . . .
H7K H 0.770538 0.518962 0.246161 0.090 Uiso 1 1 calc R . . . .
N8K N 0.8724(4) 0.54235(18) 0.2079(5) 0.097(4) Uani 1 1 d . U . . .
H8K H 0.843647 0.543458 0.211597 0.116 Uiso 1 1 calc R . . . .
C0AA C 0.6529(13) 0.4584(5) 0.3435(14) 0.237(11) Uani 1 1 d . U . . .
C1C C 0.7742(3) 0.35151(15) 0.1563(4) 0.117(5) Uani 1 1 d . U . . .
C2C C 0.7685(5) 0.34419(17) 0.1106(5) 0.160(7) Uani 1 1 d G U . . .
H2C H 0.796600 0.338959 0.103690 0.192 Uiso 1 1 calc R . . . .
C3C C 0.7209(6) 0.34470(18) 0.0752(3) 0.177(9) Uani 1 1 d G U . . .
H3C H 0.717069 0.339804 0.044607 0.213 Uiso 1 1 calc R . . . .
C4C C 0.6789(5) 0.35252(18) 0.0855(2) 0.176(9) Uani 1 1 d G U . . .
H4C H 0.647055 0.352856 0.061815 0.211 Uiso 1 1 calc R . . . .
C5C C 0.6846(3) 0.35983(12) 0.1312(2) 0.119(5) Uani 1 1 d G U . . .
C6C C 0.7323(3) 0.35933(10) 0.1666(3) 0.114(2) Uani 1 1 d G U . . .
N1C N 0.7380(3) 0.36664(14) 0.2123(2) 0.114(2) Uani 1 1 d G U . . .
C7C C 0.6960(4) 0.37446(14) 0.2226(3) 0.114(2) Uani 1 1 d G U . . .
C8C C 0.6484(3) 0.37497(15) 0.1872(4) 0.114(2) Uani 1 1 d G U . . .
H8C H 0.620327 0.380199 0.194128 0.137 Uiso 1 1 calc R . . . .
C9C C 0.6427(3) 0.36765(16) 0.1415(3) 0.114(2) Uani 1 1 d G U . . .
C1G C 0.5840(6) 0.3691(3) 0.1022(6) 0.114(2) Uani 1 1 d . U . . .
C3 C 0.6867(13) 0.4665(5) 0.3904(11) 0.218(11) Uani 1 1 d D U . . .
C3G C 0.9441(7) 0.4166(3) 0.4661(5) 0.143(6) Uani 1 1 d D U . . .
H3GA H 0.924937 0.425113 0.482675 0.172 Uiso 1 1 calc R . . . .
H3GB H 0.970649 0.428261 0.465396 0.172 Uiso 1 1 calc R . . . .
C4G C 0.9685(11) 0.3924(4) 0.4933(9) 0.184(9) Uani 1 1 d D U . . .
C4K C 0.9604(9) 0.3431(4) 0.3530(9) 0.160(3) Uani 1 1 d . U . . .
C5AA C 1.0428(6) 0.4474(5) 0.1990(13) 0.178(10) Uani 1 1 d . U . . .
C5K C 0.9155(8) 0.3386(4) 0.3267(9) 0.160(3) Uani 1 1 d . U . . .
H5KA H 0.895141 0.343275 0.345248 0.192 Uiso 1 1 calc R . . . .
H5KB H 0.913388 0.319942 0.323740 0.192 Uiso 1 1 calc R . . . .
C6K C 0.9077(8) 0.3419(4) 0.2447(8) 0.160(3) Uani 1 1 d . U . . .
H6KA H 0.934660 0.353847 0.246368 0.192 Uiso 1 1 calc R . . . .
H6KB H 0.921958 0.324606 0.249432 0.192 Uiso 1 1 calc R . . . .
C7K C 0.8697(10) 0.3434(4) 0.1998(11) 0.160(3) Uani 1 1 d . U . . .
C8K C 0.7064(6) 0.3821(3) 0.2702(6) 0.100(5) Uani 1 1 d . U . . .
C9G C 1.0226(6) 0.4757(3) 0.2115(8) 0.158(7) Uani 1 1 d . U . . .
H9GA H 1.047812 0.482054 0.240539 0.190 Uiso 1 1 calc R . . . .
H9GB H 1.021826 0.487735 0.186691 0.190 Uiso 1 1 calc R . . . .
C9K C 0.9215(6) 0.4091(2) 0.2953(6) 0.085(4) Uani 1 1 d . U . . .
C10C C 0.7785(3) 0.39493(13) 0.3415(3) 0.102(4) Uani 1 1 d . U . . .
C11C C 0.7557(3) 0.39369(14) 0.3751(4) 0.113(5) Uani 1 1 d G U . . .
H11J H 0.721356 0.389779 0.365943 0.135 Uiso 1 1 calc R . . . .
C12C C 0.7840(4) 0.39830(15) 0.4223(4) 0.136(6) Uani 1 1 d G U . . .
H12C H 0.768706 0.397470 0.444814 0.163 Uiso 1 1 calc R . . . .
C13C C 0.8353(4) 0.40415(15) 0.4360(2) 0.114(5) Uani 1 1 d G U . . .
H13J H 0.854261 0.407235 0.467616 0.137 Uiso 1 1 calc R . . . .
C14C C 0.8582(3) 0.40539(10) 0.4024(2) 0.111(5) Uani 1 1 d G U . . .
C15C C 0.8298(3) 0.40078(8) 0.3552(2) 0.090(4) Uani 1 1 d G U . . .
N2C N 0.8527(3) 0.40203(12) 0.3216(2) 0.093(3) Uani 1 1 d G U . . .
C16C C 0.9040(3) 0.40788(13) 0.3352(3) 0.092(4) Uani 1 1 d G U . . .
C17C C 0.9323(3) 0.41248(13) 0.3825(3) 0.120(6) Uani 1 1 d G U . . .
H17C H 0.966618 0.416399 0.391612 0.144 Uiso 1 1 calc R . . . .
C18C C 0.9094(3) 0.41124(14) 0.4161(3) 0.108(5) Uani 1 1 d G U . . .
C10K C 0.7171(7) 0.4264(3) 0.1416(8) 0.115(6) Uani 1 1 d . U . . .
C11G C 0.5605(6) 0.5081(4) 0.0869(10) 0.203(9) Uani 1 1 d . U . . .
H11K H 0.544573 0.518852 0.103860 0.244 Uiso 1 1 calc R . . . .
H11L H 0.558360 0.517094 0.058213 0.244 Uiso 1 1 calc R . . . .
C11K C 0.8363(8) 0.4659(2) 0.3342(7) 0.107(5) Uani 1 1 d . U . . .
C12K C 0.8326(5) 0.4769(2) 0.1353(6) 0.079(4) Uani 1 1 d . U . . .
C13K C 0.7049(5) 0.5153(2) 0.2454(6) 0.087(4) Uani 1 1 d . U . . .
C14K C 0.9141(6) 0.5413(3) 0.2488(8) 0.125(6) Uani 1 1 d . U . . .
C15G C 0.7510(10) 0.5484(5) -0.0102(9) 0.208(9) Uani 1 1 d D U . . .
C15K C 0.6965(6) 0.5629(2) 0.1292(5) 0.072(3) Uani 1 1 d . U . . .
C19C C 0.8944(3) 0.40963(14) 0.2073(3) 0.080(4) Uani 1 1 d . U . . .
C20C C 0.9406(3) 0.40438(16) 0.2026(4) 0.122(5) Uani 1 1 d G U . . .
H20C H 0.970017 0.403426 0.229217 0.147 Uiso 1 1 calc R . . . .
C21C C 0.9429(4) 0.40055(19) 0.1580(5) 0.152(7) Uani 1 1 d G U . . .
H21C H 0.973755 0.397039 0.154827 0.182 Uiso 1 1 calc R . . . .
C22C C 0.8989(4) 0.4020(2) 0.1182(4) 0.172(8) Uani 1 1 d G U . . .
H22C H 0.900425 0.399421 0.088389 0.206 Uiso 1 1 calc R . . . .
C23C C 0.8528(4) 0.40723(14) 0.1230(2) 0.152(6) Uani 1 1 d G U . . .
C24C C 0.8505(3) 0.41106(9) 0.1675(2) 0.092(4) Uani 1 1 d G U . . .
N3C N 0.8043(3) 0.41631(13) 0.1723(3) 0.080(3) Uani 1 1 d G U . . .
C25C C 0.7604(3) 0.41774(15) 0.1325(3) 0.108(5) Uani 1 1 d G U . . .
C26C C 0.7626(4) 0.4139(2) 0.0879(3) 0.169(8) Uani 1 1 d G U . . .
H26C H 0.733244 0.414870 0.061302 0.203 Uiso 1 1 calc R . . . .
C27C C 0.8088(4) 0.4087(2) 0.0832(2) 0.193(10) Uani 1 1 d G U . . .
C28C C 0.6881(4) 0.44246(15) 0.2049(4) 0.130(6) Uani 1 1 d . U . . .
C29C C 0.6360(4) 0.43909(17) 0.1844(4) 0.165(8) Uani 1 1 d G U . . .
H29C H 0.621340 0.435030 0.152493 0.198 Uiso 1 1 calc R . . . .
C30C C 0.6058(3) 0.44177(18) 0.2116(6) 0.200(10) Uani 1 1 d G U . . .
H30C H 0.570901 0.439516 0.197868 0.239 Uiso 1 1 calc R . . . .
C31C C 0.6277(3) 0.44783(17) 0.2592(5) 0.182(9) Uani 1 1 d G U . . .
H31F H 0.607485 0.449631 0.277428 0.218 Uiso 1 1 calc R . . . .
C32C C 0.6798(3) 0.45121(12) 0.2797(4) 0.158(7) Uani 1 1 d G U . . .
C33C C 0.7101(3) 0.44852(10) 0.2525(3) 0.117(5) Uani 1 1 d G U . . .
N4C N 0.7622(3) 0.45189(13) 0.2730(4) 0.105(4) Uani 1 1 d G U . . .
C34C C 0.7841(4) 0.45795(14) 0.3207(4) 0.120(5) Uani 1 1 d G U . . .
C35C C 0.7539(5) 0.46064(16) 0.3479(4) 0.154(7) Uani 1 1 d G U . . .
H35C H 0.768567 0.464695 0.379759 0.184 Uiso 1 1 calc R . . . .
C36C C 0.7018(5) 0.45727(16) 0.3274(4) 0.169(7) Uani 1 1 d G U . . .
C37C C 0.9079(3) 0.47454(13) 0.3053(3) 0.099(5) Uani 1 1 d . U . . .
C38C C 0.9498(4) 0.47541(14) 0.3470(2) 0.131(6) Uani 1 1 d G U . . .
H38C H 0.945317 0.475098 0.375944 0.158 Uiso 1 1 calc R . . . .
C39C C 0.9983(4) 0.47676(15) 0.3455(3) 0.148(8) Uani 1 1 d G U . . .
H39C H 1.026305 0.477348 0.373399 0.178 Uiso 1 1 calc R . . . .
C40C C 1.0049(2) 0.47723(14) 0.3022(3) 0.139(7) Uani 1 1 d G U . . .
H40C H 1.037399 0.478135 0.301230 0.167 Uiso 1 1 calc R . . . .
C41C C 0.96305(18) 0.47636(10) 0.2605(3) 0.107(5) Uani 1 1 d G U . . .
C42C C 0.9145(2) 0.47501(8) 0.2621(2) 0.086(4) Uani 1 1 d G U . . .
N5C N 0.87265(18) 0.47413(11) 0.2203(3) 0.073(3) Uani 1 1 d G U . . .
C43C C 0.8793(3) 0.47461(12) 0.1771(2) 0.087(4) Uani 1 1 d G U . . .
C44C C 0.9278(3) 0.47595(15) 0.1756(3) 0.105(5) Uani 1 1 d G U . . .
H44C H 0.932265 0.476269 0.146649 0.126 Uiso 1 1 calc R . . . .
C45C C 0.9697(2) 0.47683(15) 0.2173(3) 0.116(5) Uani 1 1 d G U . . .
C46C C 0.7407(2) 0.48621(13) 0.1101(3) 0.086(4) Uani 1 1 d . U . . .
C47C C 0.7260(4) 0.48020(15) 0.0624(3) 0.117(5) Uani 1 1 d G U . . .
H47C H 0.749985 0.474917 0.049846 0.140 Uiso 1 1 calc R . . . .
C48C C 0.6753(4) 0.48207(17) 0.0334(2) 0.141(7) Uani 1 1 d G U . . .
H48C H 0.665387 0.478047 0.001518 0.169 Uiso 1 1 calc R . . . .
C49C C 0.6394(3) 0.48996(16) 0.0522(3) 0.141(7) Uani 1 1 d G U . . .
H49C H 0.605456 0.491219 0.032790 0.169 Uiso 1 1 calc R . . . .
C50C C 0.6541(2) 0.49598(11) 0.0999(3) 0.104(5) Uani 1 1 d G U . . .
C51C C 0.70483(19) 0.49411(9) 0.1288(2) 0.088(4) Uani 1 1 d G U . . .
N6C N 0.7196(2) 0.50012(11) 0.1765(2) 0.074(3) Uani 1 1 d G U . . .
C52C C 0.6837(3) 0.50802(12) 0.1952(3) 0.092(4) Uani 1 1 d G U . . .
C53C C 0.6330(3) 0.50989(14) 0.1663(4) 0.106(5) Uani 1 1 d G U . . .
H53C H 0.609002 0.515171 0.178823 0.127 Uiso 1 1 calc R . . . .
C54C C 0.61824(19) 0.50387(15) 0.1186(4) 0.134(6) Uani 1 1 d G U . . .
C55C C 0.7841(3) 0.52393(12) 0.3128(3) 0.101(5) Uani 1 1 d . U . . .
C56C C 0.7677(4) 0.52108(14) 0.3506(4) 0.150(7) Uani 1 1 d G U . . .
H56C H 0.734273 0.516546 0.345230 0.181 Uiso 1 1 calc R . . . .
C57C C 0.8013(6) 0.52502(16) 0.3964(4) 0.173(9) Uani 1 1 d G U . . .
H57C H 0.790354 0.523122 0.421743 0.208 Uiso 1 1 calc R . . . .
C58C C 0.8513(5) 0.53181(15) 0.4045(3) 0.186(10) Uani 1 1 d G U . . .
H58C H 0.873790 0.534445 0.435133 0.223 Uiso 1 1 calc R . . . .
C59C C 0.8677(4) 0.53465(10) 0.3666(2) 0.146(7) Uani 1 1 d G U . . .
C60C C 0.8341(3) 0.53071(8) 0.3208(2) 0.112(6) Uani 1 1 d G U . . .
N5AA N 0.8505(3) 0.53355(12) 0.2830(2) 0.081(3) Uani 1 1 d G U . . .
C61C C 0.9005(3) 0.54034(13) 0.2910(4) 0.107(5) Uani 1 1 d G U . . .
C62C C 0.9341(3) 0.54428(14) 0.3368(4) 0.155(9) Uani 1 1 d G U . . .
H62C H 0.967526 0.548815 0.342207 0.187 Uiso 1 1 calc R . . . .
C63C C 0.9177(4) 0.54144(14) 0.3747(3) 0.178(11) Uani 1 1 d DG U . . .
C62 C 0.5334(10) 0.4836(8) 0.0748(16) 0.271(13) Uani 1 1 d . U . . .
C64C C 0.8703(3) 0.54191(13) 0.1605(3) 0.111(5) Uani 1 1 d . U . . .
C65C C 0.9102(3) 0.53645(15) 0.1453(5) 0.145(7) Uani 1 1 d G U . . .
H65C H 0.942543 0.533708 0.167251 0.174 Uiso 1 1 calc R . . . .
C66C C 0.9016(4) 0.53507(16) 0.0973(5) 0.181(8) Uani 1 1 d G U . . .
H66C H 0.928248 0.531409 0.087120 0.217 Uiso 1 1 calc R . . . .
C67C C 0.8532(4) 0.53916(17) 0.0645(4) 0.177(8) Uani 1 1 d G U . . .
H67C H 0.847453 0.538236 0.032376 0.212 Uiso 1 1 calc R . . . .
C68C C 0.8133(3) 0.54463(11) 0.0797(3) 0.137(6) Uani 1 1 d G U . . .
C69C C 0.8219(3) 0.54600(8) 0.1277(2) 0.100(4) Uani 1 1 d G U . . .
N8C N 0.7821(3) 0.55147(11) 0.1429(2) 0.072(3) Uani 1 1 d G U . . .
C70C C 0.7337(3) 0.55556(13) 0.1101(3) 0.087(4) Uani 1 1 d G U . . .
C71C C 0.7251(3) 0.55418(16) 0.0621(3) 0.117(5) Uani 1 1 d G U . . .
H71C H 0.692699 0.556921 0.040178 0.141 Uiso 1 1 calc R . . . .
C72C C 0.7649(4) 0.54872(17) 0.0469(2) 0.139(6) Uani 1 1 d G U . . .
O0BA O 0.5216(5) 0.1347(4) 0.1102(6) 0.188(7) Uani 1 1 d . U . . .
O2BA O 1.0408(4) 0.1076(3) 0.3603(4) 0.141(2) Uani 1 1 d . U . . .
O2L O 0.7400(6) 0.3313(3) 0.3275(6) 0.165(5) Uani 1 1 d . U . . .
O3DA O 0.5494(4) 0.0900(3) 0.3964(5) 0.156(5) Uani 1 1 d . U . . .
O3L O 0.6940(4) 0.29816(18) 0.2532(4) 0.109(3) Uani 1 1 d . U . . .
O4BA O 0.9228(7) 0.1586(3) 0.5262(5) 0.170(6) Uani 1 1 d . U . . .
O4L O 0.6853(4) 0.28881(18) 0.1347(5) 0.111(3) Uani 1 1 d . U . . .
O5L O 0.9224(4) 0.26396(17) 0.3889(4) 0.107(3) Uani 1 1 d . U . . .
O6L O 0.6145(3) 0.24275(16) 0.2503(3) 0.096(3) Uani 1 1 d . U . . .
O7DA O 0.5139(6) 0.1759(4) 0.0927(7) 0.220(8) Uani 1 1 d . U . . .
O7L O 0.8884(3) 0.20418(13) 0.2199(3) 0.066(2) Uani 1 1 d . U . . .
O8CA O 0.6223(5) 0.2991(3) 0.3826(6) 0.172(5) Uani 1 1 d . U . . .
O8DA O 0.8674(8) 0.3189(3) 0.3978(6) 0.199(6) Uani 1 1 d . U . . .
O8L O 0.7473(3) 0.19080(16) 0.4178(3) 0.089(3) Uani 1 1 d . U . . .
O9L O 0.7088(3) 0.15681(14) 0.1403(3) 0.072(2) Uani 1 1 d . U . . .
O10L O 0.9037(3) 0.13089(16) 0.4163(3) 0.080(2) Uani 1 1 d . U . . .
O11L O 0.6097(3) 0.10360(13) 0.2347(3) 0.074(2) Uani 1 1 d . U . . .
O12L O 0.8634(3) 0.07444(14) 0.2966(4) 0.076(2) Uani 1 1 d . U . . .
O13L O 0.9053(3) 0.07216(15) 0.2470(3) 0.092(3) Uani 1 1 d . U . . .
O16H O 0.8322(7) 0.1042(3) 0.0623(5) 0.189(6) Uani 1 1 d . U . . .
O45 O 0.7516(8) 0.1153(5) 0.0398(7) 0.246(10) Uani 1 1 d . U . . .
O49 O 1.0601(4) 0.1511(3) 0.3602(4) 0.141(2) Uani 1 1 d . U . . .
O52 O 0.5750(5) 0.2743(3) 0.4090(5) 0.149(5) Uani 1 1 d . U . . .
O55 O 0.5483(5) 0.1260(3) 0.3521(5) 0.154(5) Uani 1 1 d . U . . .
O59 O 1.0378(4) 0.2514(2) 0.3143(5) 0.129(4) Uani 1 1 d . U . . .
O67 O 0.9905(8) 0.1564(5) 0.5084(7) 0.280(10) Uani 1 1 d . U . . .
O94 O 1.0309(4) 0.2208(2) 0.2623(4) 0.123(4) Uani 1 1 d . U . . .
N1L N 0.7520(4) 0.28665(17) 0.2029(4) 0.084(3) Uani 1 1 d . U . . .
H1L H 0.760260 0.288523 0.232919 0.101 Uiso 1 1 calc R . . . .
N2L N 0.8361(4) 0.25879(17) 0.3541(4) 0.080(3) Uani 1 1 d . U . . .
H2L H 0.812474 0.257283 0.326888 0.096 Uiso 1 1 calc R . . . .
N3L N 0.6899(3) 0.23328(16) 0.2420(4) 0.072(3) Uani 1 1 d . U . . .
H3L H 0.721623 0.231370 0.258162 0.087 Uiso 1 1 calc R . . . .
N4L N 0.8507(3) 0.20343(14) 0.2756(3) 0.054(2) Uani 1 1 d . U . . .
H4L H 0.821548 0.204754 0.278294 0.065 Uiso 1 1 calc R . . . .
N5L N 0.7329(3) 0.18219(15) 0.3394(4) 0.060(2) Uani 1 1 d . U . . .
H5L H 0.748546 0.180221 0.320000 0.072 Uiso 1 1 calc R . . . .
N6L N 0.7643(3) 0.15092(14) 0.2153(3) 0.053(2) Uani 1 1 d . U . . .
H6L H 0.765658 0.150834 0.244073 0.063 Uiso 1 1 calc R . . . .
N7L N 0.8187(3) 0.12798(15) 0.3680(3) 0.063(2) Uani 1 1 d . U . . .
H7L H 0.799328 0.128420 0.338758 0.075 Uiso 1 1 calc R . . . .
N8L N 0.6925(3) 0.09895(15) 0.2397(3) 0.062(2) Uani 1 1 d . U . . .
H8L H 0.722818 0.097329 0.259844 0.075 Uiso 1 1 calc R . . . .
C1AA C 0.7877(12) 0.0984(7) 0.0615(9) 0.166(8) Uani 1 1 d . U . . .
C1D C 0.7926(2) 0.28013(11) 0.1881(3) 0.076(3) Uani 1 1 d . U . . .
C2D C 0.7903(3) 0.28171(13) 0.1417(2) 0.098(4) Uani 1 1 d G U . . .
H2D H 0.759843 0.285831 0.117747 0.117 Uiso 1 1 calc R . . . .
C3D C 0.8334(4) 0.27712(14) 0.1309(2) 0.096(4) Uani 1 1 d G U . . .
H3D H 0.831857 0.278175 0.099853 0.116 Uiso 1 1 calc R . . . .
C4D C 0.8789(3) 0.27096(13) 0.1667(2) 0.100(4) Uani 1 1 d G U . . .
H4D H 0.907747 0.267890 0.159532 0.120 Uiso 1 1 calc R . . . .
C5D C 0.8812(2) 0.26938(9) 0.2132(2) 0.082(4) Uani 1 1 d G U . . .
C6D C 0.83806(18) 0.27397(8) 0.2239(2) 0.072(3) Uani 1 1 d G U . . .
N1D N 0.8404(2) 0.27239(11) 0.2704(2) 0.075(3) Uani 1 1 d G U . . .
C7D C 0.8858(3) 0.26623(11) 0.3061(2) 0.080(4) Uani 1 1 d G U . . .
C8D C 0.9290(2) 0.26164(12) 0.2954(3) 0.082(4) Uani 1 1 d G U . . .
H8D H 0.959412 0.257521 0.319340 0.099 Uiso 1 1 calc R . . . .
C9D C 0.92667(18) 0.26322(12) 0.2489(3) 0.087(4) Uani 1 1 d DG U . . .
C1H C 0.9731(5) 0.2571(3) 0.2370(6) 0.113(5) Uani 1 1 d D U . . .
H1HA H 0.962198 0.247247 0.207838 0.135 Uiso 1 1 calc R . . . .
H1HB H 0.986916 0.273234 0.230759 0.135 Uiso 1 1 calc R . . . .
C2H C 1.0156(7) 0.2423(4) 0.2733(9) 0.123(6) Uani 1 1 d . U . . .
C2L C 0.8164(9) 0.3279(3) 0.3913(8) 0.144(7) Uani 1 1 d . U . . .
H2LA H 0.816957 0.345927 0.400055 0.173 Uiso 1 1 calc R . . . .
H2LB H 0.802003 0.317879 0.410405 0.173 Uiso 1 1 calc R . . . .
C3AA C 0.8941(15) 0.3254(5) 0.4482(8) 0.294(17) Uani 1 1 d . U . . .
H3AA H 0.929159 0.328851 0.453630 0.441 Uiso 1 1 calc GR . . . .
H3AB H 0.891613 0.311219 0.467510 0.441 Uiso 1 1 calc GR . . . .
H3AC H 0.878892 0.340451 0.456014 0.441 Uiso 1 1 calc GR . . . .
C3H C 0.6557(8) 0.2611(4) 0.4268(7) 0.147(6) Uani 1 1 d . U . . .
H3HA H 0.642356 0.245314 0.435057 0.177 Uiso 1 1 calc R . . . .
H3HB H 0.677248 0.268967 0.456107 0.177 Uiso 1 1 calc R . . . .
C4AA C 0.7853(10) 0.3243(4) 0.3385(9) 0.170(8) Uani 1 1 d . U . . .
H4AA H 0.800913 0.334075 0.320139 0.203 Uiso 1 1 calc R . . . .
H4AB H 0.785976 0.306212 0.330439 0.203 Uiso 1 1 calc R . . . .
C4H C 0.6135(9) 0.2782(4) 0.4053(7) 0.128(6) Uani 1 1 d . U . . .
C4L C 0.7018(9) 0.3170(3) 0.3273(9) 0.154(7) Uani 1 1 d . U . . .
H4LA H 0.682320 0.325564 0.343696 0.184 Uiso 1 1 calc R . . . .
H4LB H 0.713573 0.300525 0.342485 0.184 Uiso 1 1 calc R . . . .
C5H C 0.7395(7) 0.2157(4) 0.0584(6) 0.154(7) Uani 1 1 d . U . . .
C5L C 0.6705(7) 0.3133(3) 0.2764(8) 0.138(6) Uani 1 1 d . U . . .
H5LA H 0.638468 0.305462 0.273776 0.165 Uiso 1 1 calc R . . . .
H5LB H 0.663260 0.330057 0.261091 0.165 Uiso 1 1 calc R . . . .
C6L C 0.6685(6) 0.2981(3) 0.2027(7) 0.104(5) Uani 1 1 d . U . . .
H6LA H 0.655314 0.315200 0.192387 0.124 Uiso 1 1 calc R . . . .
H6LB H 0.640102 0.286256 0.194433 0.124 Uiso 1 1 calc R . . . .
C7H C 0.9405(9) 0.1978(5) 0.4950(7) 0.167(8) Uani 1 1 d . U . . .
H7HA H 0.971753 0.206248 0.496924 0.200 Uiso 1 1 calc R . . . .
H7HB H 0.924096 0.207747 0.512554 0.200 Uiso 1 1 calc R . . . .
C7L C 0.7025(6) 0.2904(3) 0.1777(7) 0.094(4) Uani 1 1 d . U . . .
C8L C 0.8820(6) 0.2635(2) 0.3530(6) 0.082(4) Uani 1 1 d . U . . .
C9H C 0.5353(5) 0.1654(3) 0.1674(7) 0.110(5) Uani 1 1 d . U . . .
H9HA H 0.518387 0.153558 0.181654 0.132 Uiso 1 1 calc R . . . .
H9HB H 0.520823 0.182380 0.167533 0.132 Uiso 1 1 calc R . . . .
C9L C 0.6609(5) 0.2410(2) 0.2664(5) 0.076(3) Uani 1 1 d . U . . .
C10D C 0.8201(2) 0.25586(12) 0.3935(3) 0.083(4) Uani 1 1 d . U . . .
C11D C 0.8486(3) 0.26010(14) 0.4409(3) 0.115(5) Uani 1 1 d G U . . .
H11D H 0.883610 0.261658 0.450645 0.138 Uiso 1 1 calc R . . . .
C12D C 0.8247(4) 0.26200(14) 0.4737(2) 0.114(5) Uani 1 1 d G U . . .
H12D H 0.843773 0.264839 0.505342 0.136 Uiso 1 1 calc R . . . .
C13D C 0.7723(4) 0.25967(14) 0.4591(2) 0.115(5) Uani 1 1 d G U . . .
H13D H 0.756356 0.260944 0.481013 0.138 Uiso 1 1 calc R . . . .
C14D C 0.7438(3) 0.25543(9) 0.4117(2) 0.098(4) Uani 1 1 d G U . . .
C15D C 0.7677(2) 0.25352(8) 0.3790(2) 0.080(3) Uani 1 1 d G U . . .
N2D N 0.7392(2) 0.24928(11) 0.3316(2) 0.072(3) Uani 1 1 d G U . . .
C16D C 0.6868(2) 0.24695(12) 0.3170(3) 0.080(4) Uani 1 1 d G U . . .
C17D C 0.6629(2) 0.24885(14) 0.3498(3) 0.091(4) Uani 1 1 d G U . . .
H17D H 0.627891 0.247291 0.340060 0.109 Uiso 1 1 calc R . . . .
C18D C 0.6914(3) 0.25309(14) 0.3972(3) 0.115(5) Uani 1 1 d G U . . .
C10H C 0.5242(6) 0.1582(6) 0.1217(7) 0.120(6) Uani 1 1 d . U . . .
C10L C 0.8513(4) 0.20632(18) 0.2311(4) 0.059(3) Uani 1 1 d . U . . .
C11H C 0.9966(5) 0.1334(4) 0.2955(6) 0.141(2) Uani 1 1 d . U . . .
H11A H 1.001520 0.119155 0.276782 0.170 Uiso 1 1 calc R . . . .
H11B H 1.003530 0.149225 0.282024 0.170 Uiso 1 1 calc R . . . .
C11L C 0.7627(5) 0.1886(2) 0.3848(6) 0.080(3) Uani 1 1 d . U . . .
C12H C 1.0353(7) 0.1307(5) 0.3469(8) 0.141(2) Uani 1 1 d . U . . .
C12L C 0.7190(4) 0.15660(19) 0.1830(5) 0.061(3) Uani 1 1 d . U . . .
C13H C 0.6237(5) 0.1124(3) 0.4103(6) 0.112(5) Uani 1 1 d . U . . .
H13A H 0.633414 0.098664 0.433518 0.134 Uiso 1 1 calc R . . . .
H13B H 0.628034 0.128535 0.427566 0.134 Uiso 1 1 calc R . . . .
C13L C 0.8703(5) 0.1311(2) 0.3774(5) 0.063(3) Uani 1 1 d . U . . .
C14H C 0.5705(8) 0.1095(5) 0.3832(8) 0.135(6) Uani 1 1 d . U . . .
C14L C 0.6553(5) 0.10369(19) 0.2581(5) 0.066(3) Uani 1 1 d . U . . .
C15H C 0.7772(7) 0.0755(4) 0.0803(6) 0.121(5) Uani 1 1 d . U . . .
H15A H 0.803603 0.062911 0.083463 0.145 Uiso 1 1 calc R . . . .
H15B H 0.745153 0.068429 0.059660 0.145 Uiso 1 1 calc R . . . .
C15L C 0.8629(5) 0.0750(2) 0.2565(6) 0.071(3) Uani 1 1 d . U . . .
C19D C 0.6748(2) 0.22794(11) 0.1938(2) 0.067(3) Uani 1 1 d . U . . .
C20D C 0.62590(19) 0.23166(12) 0.1617(3) 0.090(4) Uani 1 1 d G U . . .
H20D H 0.599754 0.235495 0.172472 0.108 Uiso 1 1 calc R . . . .
C21D C 0.61605(18) 0.22963(13) 0.1135(3) 0.101(5) Uani 1 1 d G U . . .
H21D H 0.583311 0.232114 0.092077 0.121 Uiso 1 1 calc R . . . .
C22D C 0.6551(2) 0.22389(13) 0.0974(2) 0.100(4) Uani 1 1 d G U . . .
H22D H 0.648529 0.222534 0.065189 0.120 Uiso 1 1 calc R . . . .
C23D C 0.7040(2) 0.22018(9) 0.12948(17) 0.081(3) Uani 1 1 d G U . . .
C24D C 0.71390(17) 0.22220(7) 0.17764(18) 0.065(3) Uani 1 1 d G U . . .
N3D N 0.76282(18) 0.21849(10) 0.20970(18) 0.062(2) Uani 1 1 d G U . . .
C25D C 0.80190(17) 0.21275(11) 0.1936(2) 0.064(3) Uani 1 1 d G U . . .
C26D C 0.7920(2) 0.21072(12) 0.1454(3) 0.076(3) Uani 1 1 d G U . . .
H26D H 0.818194 0.206883 0.134650 0.091 Uiso 1 1 calc R . . . .
C27D C 0.7431(3) 0.21444(12) 0.1134(2) 0.081(4) Uani 1 1 d G U . . .
C28D C 0.8915(2) 0.19861(11) 0.31744(18) 0.068(3) Uani 1 1 d . U . . .
C29D C 0.9420(2) 0.20032(13) 0.3217(3) 0.063(3) Uani 1 1 d G U . . .
H29D H 0.950406 0.201750 0.294777 0.075 Uiso 1 1 calc R . . . .
C30D C 0.98000(18) 0.19989(14) 0.3661(3) 0.092(4) Uani 1 1 d G U . . .
H30D H 1.013807 0.201032 0.368882 0.110 Uiso 1 1 calc R . . . .
C31D C 0.96745(16) 0.19775(15) 0.4062(2) 0.103(4) Uani 1 1 d G U . . .
H31D H 0.992866 0.197464 0.435941 0.124 Uiso 1 1 calc R . . . .
C32D C 0.91692(17) 0.19604(10) 0.40201(18) 0.093(4) Uani 1 1 d G U . . .
C33D C 0.87893(16) 0.19647(7) 0.35762(17) 0.068(3) Uani 1 1 d G U . . .
N4D N 0.82840(16) 0.19477(10) 0.3534(2) 0.066(2) Uani 1 1 d G U . . .
C34D C 0.8159(2) 0.19263(12) 0.3936(3) 0.070(3) Uani 1 1 d G U . . .
C35D C 0.8538(3) 0.19220(14) 0.4380(2) 0.086(4) Uani 1 1 d G U . . .
H35D H 0.845441 0.190770 0.464849 0.103 Uiso 1 1 calc R . . . .
C36D C 0.9044(3) 0.19391(15) 0.44219(17) 0.113(5) Uani 1 1 d G U . . .
C37D C 0.6804(2) 0.17845(11) 0.32054(19) 0.071(3) Uani 1 1 d . U . . .
C38D C 0.6464(3) 0.18293(12) 0.3434(2) 0.078(3) Uani 1 1 d G U . . .
H38D H 0.658424 0.186611 0.375539 0.093 Uiso 1 1 calc R . . . .
C39D C 0.5946(3) 0.18191(12) 0.3183(3) 0.093(4) Uani 1 1 d G U . . .
H39D H 0.571872 0.184912 0.333553 0.112 Uiso 1 1 calc R . . . .
C40D C 0.57670(18) 0.17641(12) 0.2702(3) 0.080(4) Uani 1 1 d G U . . .
H40D H 0.542001 0.175732 0.253393 0.095 Uiso 1 1 calc R . . . .
C41D C 0.61066(14) 0.17193(8) 0.2474(2) 0.074(3) Uani 1 1 d G U . . .
C42D C 0.66251(15) 0.17295(7) 0.27251(18) 0.065(3) Uani 1 1 d G U . . .
N5D N 0.69647(15) 0.16847(10) 0.2496(2) 0.061(2) Uani 1 1 d G U . . .
C43D C 0.6786(2) 0.16297(10) 0.2016(2) 0.061(3) Uani 1 1 d G U . . .
C44D C 0.6267(2) 0.16195(11) 0.17646(19) 0.071(3) Uani 1 1 d G U . . .
H44D H 0.614749 0.158269 0.144323 0.085 Uiso 1 1 calc R . . . .
C45D C 0.59276(17) 0.16643(12) 0.1993(2) 0.077(4) Uani 1 1 d G U . . .
C46D C 0.81067(16) 0.14499(10) 0.20872(18) 0.062(3) Uani 1 1 d . U . . .
C47D C 0.8189(2) 0.14652(11) 0.16626(17) 0.060(3) Uani 1 1 d G U . . .
H47D H 0.791771 0.149410 0.138252 0.072 Uiso 1 1 calc R . . . .
C48D C 0.8676(3) 0.14372(11) 0.16565(18) 0.070(3) Uani 1 1 d G U . . .
H48D H 0.873036 0.144736 0.137240 0.084 Uiso 1 1 calc R . . . .
C49D C 0.9080(2) 0.13939(12) 0.2075(2) 0.072(3) Uani 1 1 d G U . . .
H49D H 0.940623 0.137518 0.207101 0.086 Uiso 1 1 calc R . . . .
C50D C 0.89985(15) 0.13787(8) 0.24997(18) 0.064(3) Uani 1 1 d G U . . .
C51D C 0.85116(14) 0.14067(7) 0.25058(16) 0.056(3) Uani 1 1 d G U . . .
N6D N 0.84297(18) 0.13914(10) 0.29304(18) 0.057(2) Uani 1 1 d G U . . .
C52D C 0.8835(2) 0.13482(11) 0.33490(16) 0.060(3) Uani 1 1 d G U . . .
C53D C 0.9321(2) 0.13202(12) 0.33429(18) 0.071(3) Uani 1 1 d G U . . .
H53D H 0.959240 0.129123 0.362298 0.085 Uiso 1 1 calc R . . . .
C54D C 0.94034(15) 0.13354(13) 0.2918(2) 0.141(2) Uani 1 1 d G U . . .
C55D C 0.79504(17) 0.12427(11) 0.4006(2) 0.066(3) Uani 1 1 d . U . . .
C56D C 0.8156(2) 0.12828(12) 0.4490(2) 0.093(4) Uani 1 1 d G U . . .
H56D H 0.849995 0.131834 0.463510 0.112 Uiso 1 1 calc R . . . .
C57D C 0.7848(3) 0.12697(13) 0.47589(18) 0.086(4) Uani 1 1 d G U . . .
H57D H 0.798597 0.129646 0.508330 0.103 Uiso 1 1 calc R . . . .
C58D C 0.7335(3) 0.12165(12) 0.45426(19) 0.081(4) Uani 1 1 d G U . . .
H58D H 0.712853 0.120777 0.472229 0.097 Uiso 1 1 calc R . . . .
C59D C 0.71288(19) 0.11765(8) 0.40578(19) 0.075(3) Uani 1 1 d G U . . .
C60D C 0.74367(17) 0.11896(7) 0.37892(18) 0.067(3) Uani 1 1 d G U . . .
N7D N 0.7231(2) 0.11496(10) 0.33044(18) 0.064(2) Uani 1 1 d G U . . .
C61D C 0.6717(2) 0.10964(11) 0.30881(19) 0.062(3) Uani 1 1 d G U . . .
C62D C 0.64093(17) 0.10833(12) 0.3357(3) 0.072(3) Uani 1 1 d G U . . .
H62D H 0.606554 0.104776 0.321191 0.087 Uiso 1 1 calc R . . . .
C63D C 0.66150(19) 0.11234(12) 0.3841(2) 0.080(3) Uani 1 1 d G U . . .
C64D C 0.6870(2) 0.09643(10) 0.1923(2) 0.065(3) Uani 1 1 d . U . . .
C65D C 0.64250(18) 0.10119(11) 0.1544(3) 0.076(3) Uani 1 1 d G U . . .
H65D H 0.613060 0.105506 0.159716 0.092 Uiso 1 1 calc R . . . .
C66D C 0.6420(2) 0.09950(12) 0.1085(3) 0.085(4) Uani 1 1 d G U . . .
H66D H 0.612166 0.102679 0.083086 0.102 Uiso 1 1 calc R . . . .
C67D C 0.6860(3) 0.09304(12) 0.10047(18) 0.087(4) Uani 1 1 d G U . . .
H67D H 0.685610 0.091912 0.069747 0.105 Uiso 1 1 calc R . . . .
C68D C 0.7305(2) 0.08829(8) 0.13839(17) 0.080(3) Uani 1 1 d G U . . .
C69D C 0.73105(18) 0.08998(7) 0.18430(17) 0.059(3) Uani 1 1 d G U . . .
N8D N 0.7756(2) 0.08522(10) 0.22222(17) 0.064(2) Uani 1 1 d G U . . .
C70D C 0.81959(19) 0.07877(10) 0.2142(2) 0.065(3) Uani 1 1 d G U . . .
C71D C 0.8191(2) 0.07708(12) 0.1683(3) 0.082(4) Uani 1 1 d G U . . .
H71D H 0.848497 0.072762 0.162970 0.098 Uiso 1 1 calc R . . . .
C72D C 0.7745(3) 0.08184(12) 0.1304(2) 0.086(4) Uani 1 1 d G U . . .
C89 C 0.9494(10) 0.1721(8) 0.5118(10) 0.179(10) Uani 1 1 d . U . . .
O1A O 0.0761(5) 0.3960(3) 0.1664(7) 0.186(7) Uani 1 1 d . U . . .
O2DA O -0.0242(5) 0.2392(2) 0.1291(5) 0.158(5) Uani 1 1 d . U . . .
O2I O 0.3894(6) 0.3891(2) 0.3657(6) 0.195(3) Uani 1 1 d . U . . .
O3I O 0.3989(6) 0.3702(2) 0.2738(8) 0.195(3) Uani 1 1 d . U . . .
O4I O 0.3650(6) 0.3765(3) 0.1524(7) 0.195(3) Uani 1 1 d . U . . .
O5I O 0.1959(4) 0.33647(18) 0.3116(4) 0.117(3) Uani 1 1 d . U . . .
O6I O 0.4666(3) 0.30934(17) 0.2738(3) 0.097(3) Uani 1 1 d . U . . .
O7I O 0.1556(3) 0.29459(14) 0.1358(3) 0.076(2) Uani 1 1 d . U . . .
O8I O 0.3870(3) 0.24291(16) 0.3745(3) 0.087(3) Uani 1 1 d . U . . .
O9A O 0.0421(4) 0.2594(2) 0.1347(5) 0.155(5) Uani 1 1 d . U . . .
O9I O 0.2963(3) 0.24474(14) 0.0822(3) 0.076(2) Uani 1 1 d . U . . .
O10I O 0.1938(3) 0.19711(14) 0.2940(3) 0.083(2) Uani 1 1 d . U . . .
O11I O 0.4467(3) 0.17536(16) 0.2173(3) 0.087(3) Uani 1 1 d . U . . .
O12I O 0.1364(3) 0.15625(15) 0.0929(3) 0.077(2) Uani 1 1 d . U . . .
O13I O 0.1979(3) 0.15638(13) 0.1645(3) 0.0585(18) Uani 1 1 d . U . . .
O16E O 0.1704(6) 0.1363(4) -0.0750(5) 0.191(5) Uani 1 1 d . U . . .
O6AA O 0.1768(5) 0.3340(3) -0.0079(5) 0.158(5) Uani 1 1 d . U . . .
O21 O 0.1725(5) 0.2915(3) -0.0226(5) 0.160(5) Uani 1 1 d . U . . .
O22 O 0.4544(5) 0.1238(3) 0.3901(6) 0.175(6) Uani 1 1 d . U . . .
O24 O 0.5117(11) 0.1337(4) 0.4544(6) 0.278(12) Uani 1 1 d . U . . .
O93 O 0.5059(4) 0.3114(2) 0.5243(4) 0.131(3) Uani 1 1 d . U . . .
O338 O 0.0253(9) 0.3861(4) 0.0923(9) 0.259(10) Uani 1 1 d . U . . .
N1I N 0.3162(5) 0.36789(19) 0.1926(5) 0.113(4) Uani 1 1 d . U . . .
H1I H 0.316529 0.364625 0.220459 0.136 Uiso 1 1 calc R . . . .
N2I N 0.2722(5) 0.3287(2) 0.3049(5) 0.095(3) Uani 1 1 d . U . . .
H2I H 0.287149 0.329996 0.284761 0.114 Uiso 1 1 calc R . . . .
N3I N 0.3818(3) 0.30721(16) 0.2330(4) 0.068(3) Uani 1 1 d . U . . .
H3I H 0.353159 0.306397 0.236998 0.081 Uiso 1 1 calc R . . . .
N4I N 0.2188(3) 0.28444(15) 0.2038(3) 0.058(2) Uani 1 1 d . U . . .
H4I H 0.251251 0.283869 0.216827 0.070 Uiso 1 1 calc R . . . .
N5I N 0.3655(3) 0.24694(16) 0.2951(4) 0.065(2) Uani 1 1 d . U . . .
H5I H 0.340048 0.250370 0.269947 0.077 Uiso 1 1 calc R . . . .
N6I N 0.2664(3) 0.23536(14) 0.1407(3) 0.054(2) Uani 1 1 d . U . . .
H6I H 0.276299 0.232563 0.170563 0.065 Uiso 1 1 calc R . . . .
N7I N 0.2644(4) 0.19506(15) 0.2749(3) 0.065(2) Uani 1 1 d . U . . .
H7I H 0.273866 0.195839 0.250967 0.078 Uiso 1 1 calc R . . . .
N8I N 0.3604(3) 0.17925(15) 0.1846(3) 0.061(2) Uani 1 1 d . U . . .
H8I H 0.333820 0.180745 0.191893 0.073 Uiso 1 1 calc R . . . .
C1A C 0.2655(3) 0.36747(13) 0.1576(4) 0.111(5) Uani 1 1 d . U . . .
C2A C 0.2514(5) 0.37502(14) 0.1106(4) 0.145(7) Uani 1 1 d G U . . .
H2A H 0.276034 0.379643 0.098413 0.174 Uiso 1 1 calc R . . . .
C3A C 0.2005(6) 0.37566(15) 0.0820(3) 0.151(7) Uani 1 1 d G U . . .
H3A H 0.191043 0.380709 0.050585 0.181 Uiso 1 1 calc R . . . .
C4A C 0.1636(4) 0.36875(15) 0.1002(3) 0.136(6) Uani 1 1 d G U . . .
H4A H 0.129539 0.369176 0.081076 0.163 Uiso 1 1 calc R . . . .
C5A C 0.1777(3) 0.36120(10) 0.1472(3) 0.097(4) Uani 1 1 d G U . . .
C6A C 0.2286(3) 0.36056(9) 0.1758(3) 0.101(4) Uani 1 1 d G U . . .
N1A N 0.2427(3) 0.35301(12) 0.2228(3) 0.091(3) Uani 1 1 d G U . . .
C7A C 0.2058(4) 0.34610(12) 0.2410(3) 0.091(4) Uani 1 1 d G U . . .
C8A C 0.1549(3) 0.34674(13) 0.2124(4) 0.100(5) Uani 1 1 d G U . . .
H8A H 0.130253 0.342118 0.224590 0.120 Uiso 1 1 calc R . . . .
C9A C 0.1408(2) 0.35429(14) 0.1654(4) 0.109(5) Uani 1 1 d G U . . .
C1E C 0.0848(7) 0.3552(3) 0.1380(7) 0.136(6) Uani 1 1 d D U . . .
H1EA H 0.067474 0.345424 0.154957 0.163 Uiso 1 1 calc R . . . .
H1EB H 0.078066 0.346813 0.107758 0.163 Uiso 1 1 calc R . . . .
C2E C 0.0623(9) 0.3826(4) 0.1291(10) 0.149(7) Uani 1 1 d D U . . .
C3E C 0.4782(7) 0.2924(3) 0.4485(5) 0.131(3) Uani 1 1 d . U . . .
H3EA H 0.465741 0.278485 0.462861 0.157 Uiso 1 1 calc R . . . .
H3EB H 0.507462 0.285900 0.442329 0.157 Uiso 1 1 calc R . . . .
C4E C 0.4949(7) 0.3141(4) 0.4831(7) 0.131(3) Uani 1 1 d . U . . .
C4I C 0.4316(9) 0.3731(4) 0.3657(10) 0.195(3) Uani 1 1 d . U . . .
H4IA H 0.424552 0.354941 0.367811 0.234 Uiso 1 1 calc R . . . .
H4IB H 0.462519 0.377673 0.391438 0.234 Uiso 1 1 calc R . . . .
C5E C 0.2536(7) 0.3093(3) 0.0213(6) 0.116(5) Uani 1 1 d . U . . .
H5EA H 0.270760 0.324081 0.014398 0.139 Uiso 1 1 calc R . . . .
H5EB H 0.265749 0.294073 0.010045 0.139 Uiso 1 1 calc R . . . .
C5I C 0.4349(10) 0.3796(4) 0.3188(11) 0.195(3) Uani 1 1 d . U . . .
H5IA H 0.434446 0.398286 0.316695 0.234 Uiso 1 1 calc R . . . .
H5IB H 0.468267 0.374163 0.320202 0.234 Uiso 1 1 calc R . . . .
C6E C 0.1998(9) 0.3119(4) -0.0052(6) 0.120(6) Uani 1 1 d . U . . .
C6I C 0.4060(11) 0.3729(4) 0.2316(11) 0.195(3) Uani 1 1 d . U . . .
H6IA H 0.423490 0.389070 0.232566 0.234 Uiso 1 1 calc R . . . .
H6IB H 0.428736 0.359220 0.229690 0.234 Uiso 1 1 calc R . . . .
C7E C 0.2081(6) 0.2455(3) 0.3962(6) 0.130(3) Uani 1 1 d D U . . .
C7I C 0.3662(13) 0.3724(4) 0.1921(13) 0.195(3) Uani 1 1 d . U . . .
C8E C 0.1986(7) 0.2716(3) 0.4187(6) 0.130(3) Uani 1 1 d D U . . .
C8I C 0.2249(6) 0.3362(2) 0.2901(6) 0.088(4) Uani 1 1 d . U . . .
C9E C 0.4926(5) 0.2433(3) 0.1639(7) 0.121(3) Uani 1 1 d D U . . .
H9EA H 0.520872 0.234155 0.186511 0.145 Uiso 1 1 calc R . . . .
H9EB H 0.482583 0.233529 0.134697 0.145 Uiso 1 1 calc R . . . .
C9I C 0.4226(5) 0.3075(2) 0.2744(5) 0.072(3) Uani 1 1 d . U . . .
C10A C 0.3025(2) 0.31868(14) 0.3502(3) 0.098(4) Uani 1 1 d . U . . .
C11A C 0.2889(3) 0.31755(16) 0.3899(4) 0.128(6) Uani 1 1 d G U . . .
H11C H 0.255949 0.321561 0.387480 0.154 Uiso 1 1 calc R . . . .
C12A C 0.3245(5) 0.31044(16) 0.4333(4) 0.140(6) Uani 1 1 d G U . . .
H12A H 0.315391 0.309689 0.459867 0.168 Uiso 1 1 calc R . . . .
C13A C 0.3737(4) 0.30445(15) 0.4370(2) 0.123(5) Uani 1 1 d G U . . .
H13C H 0.397542 0.299693 0.465998 0.147 Uiso 1 1 calc R . . . .
C14A C 0.3873(3) 0.30557(9) 0.3973(2) 0.092(4) Uani 1 1 d G U . . .
C15A C 0.3517(2) 0.31269(9) 0.3539(2) 0.090(4) Uani 1 1 d G U . . .
N2A N 0.3653(3) 0.31381(12) 0.3142(2) 0.081(3) Uani 1 1 d G U . . .
C16A C 0.4145(3) 0.30782(12) 0.3179(3) 0.078(3) Uani 1 1 d G U . . .
C17A C 0.4501(2) 0.30071(13) 0.3613(3) 0.079(4) Uani 1 1 d G U . . .
H17A H 0.483078 0.296701 0.363714 0.095 Uiso 1 1 calc R . . . .
C18A C 0.4365(3) 0.29959(13) 0.4010(3) 0.099(4) Uani 1 1 d G U . . .
C10I C 0.2013(4) 0.29219(18) 0.1590(5) 0.057(3) Uani 1 1 d . U . . .
C11 C 0.5133(6) 0.2700(3) 0.1542(9) 0.121(3) Uani 1 1 d D U . . .
C11E C 0.0478(4) 0.2137(2) 0.1359(5) 0.091(4) Uani 1 1 d D U . . .
H11E H 0.035416 0.205289 0.105255 0.109 Uiso 1 1 calc R . . . .
H11F H 0.039183 0.202725 0.157775 0.109 Uiso 1 1 calc R . . . .
C11I C 0.3558(5) 0.2475(2) 0.3355(6) 0.067(3) Uani 1 1 d . U . . .
C12E C 0.0206(5) 0.2387(3) 0.1319(6) 0.096(4) Uani 1 1 d D U . . .
C12I C 0.3043(4) 0.24185(19) 0.1242(4) 0.054(3) Uani 1 1 d . U . . .
C13E C 0.4868(6) 0.1664(3) 0.3951(5) 0.110(5) Uani 1 1 d . U . . .
H13E H 0.492170 0.179724 0.418789 0.133 Uiso 1 1 calc R . . . .
H13F H 0.515718 0.166275 0.385015 0.133 Uiso 1 1 calc R . . . .
C13I C 0.2159(5) 0.20010(19) 0.2654(4) 0.061(3) Uani 1 1 d . U . . .
C14E C 0.4823(9) 0.1396(5) 0.4169(8) 0.141(7) Uani 1 1 d . U . . .
C14I C 0.4044(5) 0.1773(2) 0.2199(5) 0.071(3) Uani 1 1 d . U . . .
C15E C 0.2268(9) 0.1664(5) -0.0265(6) 0.191(5) Uani 1 1 d D U . . .
H15C H 0.230162 0.183057 -0.039757 0.229 Uiso 1 1 calc R . . . .
H15D H 0.249978 0.154525 -0.032929 0.229 Uiso 1 1 calc R . . . .
C15I C 0.1814(4) 0.15910(19) 0.1195(5) 0.061(3) Uani 1 1 d . U . . .
C19A C 0.37726(19) 0.30796(11) 0.1867(2) 0.065(3) Uani 1 1 d . U . . .
C20A C 0.41689(18) 0.31264(13) 0.1708(3) 0.089(4) Uani 1 1 d G U . . .
H20A H 0.449929 0.313864 0.192307 0.107 Uiso 1 1 calc R . . . .
C21A C 0.4072(2) 0.31550(13) 0.1228(3) 0.095(4) Uani 1 1 d G U . . .
H21A H 0.433670 0.318632 0.112164 0.114 Uiso 1 1 calc R . . . .
C22A C 0.3578(3) 0.31367(13) 0.0907(2) 0.091(4) Uani 1 1 d G U . . .
H22A H 0.351260 0.315580 0.058560 0.109 Uiso 1 1 calc R . . . .
C23A C 0.3181(2) 0.30898(8) 0.10659(17) 0.078(3) Uani 1 1 d G U . . .
C24A C 0.32788(18) 0.30613(7) 0.15460(17) 0.068(3) Uani 1 1 d G U . . .
N3A N 0.2882(2) 0.30144(10) 0.17051(19) 0.063(2) Uani 1 1 d G U . . .
C25A C 0.23887(19) 0.29961(10) 0.1384(3) 0.058(3) Uani 1 1 d G U . . .
C26A C 0.22913(19) 0.30247(12) 0.0904(2) 0.075(3) Uani 1 1 d G U . . .
H26A H 0.196094 0.301247 0.068887 0.090 Uiso 1 1 calc R . . . .
C27A C 0.2688(2) 0.30716(12) 0.07447(17) 0.072(3) Uani 1 1 d G U . . .
C28A C 0.1918(2) 0.27696(11) 0.23337(18) 0.063(3) Uani 1 1 d . U . . .
C29A C 0.1404(2) 0.28119(12) 0.2230(2) 0.067(3) Uani 1 1 d G U . . .
H29A H 0.120323 0.287481 0.193543 0.080 Uiso 1 1 calc R . . . .
C30A C 0.11889(17) 0.27603(13) 0.2568(3) 0.093(4) Uani 1 1 d G U . . .
H30A H 0.084483 0.278859 0.249875 0.111 Uiso 1 1 calc R . . . .
C31A C 0.1488(2) 0.26662(14) 0.3009(3) 0.099(4) Uani 1 1 d G U . . .
H31A H 0.134476 0.263167 0.323450 0.118 Uiso 1 1 calc R . . . .
C32A C 0.2003(2) 0.26239(9) 0.31120(19) 0.086(4) Uani 1 1 d G U . . .
C33A C 0.22174(17) 0.26755(7) 0.27745(17) 0.059(3) Uani 1 1 d G U . . .
N4A N 0.27317(17) 0.26332(10) 0.2878(2) 0.063(2) Uani 1 1 d G U . . .
C34A C 0.30312(19) 0.25392(11) 0.3319(2) 0.073(3) Uani 1 1 d G U . . .
C35A C 0.2817(3) 0.24875(13) 0.3656(2) 0.081(4) Uani 1 1 d G U . . .
H35A H 0.301695 0.242462 0.395107 0.098 Uiso 1 1 calc R . . . .
C36A C 0.2302(3) 0.25299(14) 0.35528(19) 0.130(3) Uani 1 1 d G U . . .
C37A C 0.4103(2) 0.24171(11) 0.28795(19) 0.066(3) Uani 1 1 d . U . . .
C38A C 0.4576(3) 0.24021(12) 0.32370(19) 0.079(4) Uani 1 1 d G U . . .
H38A H 0.460140 0.239861 0.355116 0.095 Uiso 1 1 calc R . . . .
C39A C 0.5012(2) 0.23922(13) 0.3125(2) 0.095(4) Uani 1 1 d G U . . .
H39A H 0.532853 0.238219 0.336428 0.114 Uiso 1 1 calc R . . . .
C40A C 0.49745(15) 0.23974(13) 0.2656(3) 0.096(4) Uani 1 1 d G U . . .
H40A H 0.526599 0.239086 0.258065 0.115 Uiso 1 1 calc R . . . .
C41A C 0.45014(15) 0.24125(9) 0.2298(2) 0.077(3) Uani 1 1 d G U . . .
C42A C 0.40658(15) 0.24223(7) 0.24100(18) 0.067(3) Uani 1 1 d G U . . .
N5A N 0.35926(15) 0.24373(10) 0.2052(2) 0.061(2) Uani 1 1 d G U . . .
C43A C 0.3555(2) 0.24425(11) 0.15829(19) 0.065(3) Uani 1 1 d G U . . .
C44A C 0.3991(3) 0.24327(12) 0.14710(19) 0.073(3) Uani 1 1 d G U . . .
H44A H 0.396573 0.243616 0.115683 0.087 Uiso 1 1 calc R . . . .
C45A C 0.4464(2) 0.24177(13) 0.1828(2) 0.121(3) Uani 1 1 d G U . . .
C46A C 0.21363(19) 0.23255(11) 0.1162(2) 0.061(3) Uani 1 1 d . U . . .
C47A C 0.1883(3) 0.23946(12) 0.0694(2) 0.073(3) Uani 1 1 d G U . . .
H47A H 0.206533 0.244813 0.050873 0.087 Uiso 1 1 calc R . . . .
C48A C 0.1357(3) 0.23838(13) 0.05021(17) 0.090(4) Uani 1 1 d G U . . .
H48A H 0.118737 0.242999 0.018872 0.108 Uiso 1 1 calc R . . . .
C49A C 0.10843(19) 0.23038(12) 0.07788(19) 0.087(4) Uani 1 1 d G U . . .
H49A H 0.073235 0.229651 0.065056 0.105 Uiso 1 1 calc R . . . .
C50A C 0.13377(15) 0.22347(8) 0.12473(18) 0.070(3) Uani 1 1 d G U . . .
C51A C 0.18637(15) 0.22455(7) 0.14390(16) 0.063(3) Uani 1 1 d G U . . .
N6A N 0.21171(17) 0.21764(9) 0.19075(17) 0.055(2) Uani 1 1 d G U . . .
C52A C 0.1845(2) 0.20965(10) 0.21842(17) 0.058(3) Uani 1 1 d G U . . .
C53A C 0.1319(2) 0.20856(11) 0.1992(2) 0.069(3) Uani 1 1 d G U . . .
H53A H 0.113613 0.203209 0.217760 0.083 Uiso 1 1 calc R . . . .
C54A C 0.10651(16) 0.21547(11) 0.1524(2) 0.071(3) Uani 1 1 d G U . . .
C55A C 0.30310(19) 0.18866(11) 0.3177(2) 0.070(3) Uani 1 1 d . U . . .
C56A C 0.2974(3) 0.18861(13) 0.3613(3) 0.085(4) Uani 1 1 d G U . . .
H56A H 0.265949 0.192222 0.363276 0.102 Uiso 1 1 calc R . . . .
C57A C 0.3386(3) 0.18316(14) 0.4020(2) 0.113(5) Uani 1 1 d G U . . .
H57A H 0.334775 0.183126 0.431196 0.135 Uiso 1 1 calc R . . . .
C58A C 0.3856(3) 0.17777(13) 0.39904(18) 0.097(4) Uani 1 1 d G U . . .
H58A H 0.413159 0.174119 0.426267 0.117 Uiso 1 1 calc R . . . .
C59A C 0.3913(2) 0.17782(9) 0.35539(18) 0.079(3) Uani 1 1 d G U . . .
C60A C 0.35006(17) 0.18327(7) 0.31470(18) 0.071(3) Uani 1 1 d G U . . .
N7A N 0.3558(2) 0.18332(10) 0.27105(18) 0.067(2) Uani 1 1 d G U . . .
C61A C 0.4027(2) 0.17793(12) 0.2681(2) 0.074(3) Uani 1 1 d G U . . .
C62A C 0.4440(2) 0.17248(12) 0.3088(3) 0.078(4) Uani 1 1 d G U . . .
H62A H 0.475405 0.168866 0.306812 0.094 Uiso 1 1 calc R . . . .
C63A C 0.43826(18) 0.17242(12) 0.3524(2) 0.087(4) Uani 1 1 d G U . . .
C64A C 0.35311(17) 0.17907(11) 0.1356(2) 0.068(3) Uani 1 1 d . U . . .
C65A C 0.39046(17) 0.18320(12) 0.1165(3) 0.071(3) Uani 1 1 d G U . . .
H65A H 0.423697 0.186326 0.136275 0.086 Uiso 1 1 calc R . . . .
C66A C 0.3781(2) 0.18267(12) 0.0678(3) 0.082(4) Uani 1 1 d G U . . .
H66A H 0.403133 0.185432 0.055073 0.099 Uiso 1 1 calc R . . . .
C67A C 0.3285(3) 0.17800(12) 0.0383(2) 0.080(4) Uani 1 1 d G U . . .
H67A H 0.320225 0.177646 0.005732 0.097 Uiso 1 1 calc R . . . .
C68A C 0.2911(2) 0.17387(8) 0.05737(17) 0.073(3) Uani 1 1 d G U . . .
C69A C 0.30344(16) 0.17441(7) 0.10602(16) 0.058(3) Uani 1 1 d G U . . .
N8A N 0.2661(2) 0.17028(10) 0.12512(19) 0.061(2) Uani 1 1 d G U . . .
C70A C 0.21641(18) 0.16562(11) 0.0956(3) 0.067(3) Uani 1 1 d G U . . .
C71A C 0.20409(18) 0.16508(12) 0.0469(2) 0.079(3) Uani 1 1 d G U . . .
C72A C 0.2414(2) 0.16921(13) 0.02781(17) 0.090(4) Uani 1 1 d DG U . . .
C279 C 0.1740(11) 0.1569(6) -0.0495(9) 0.191(5) Uani 1 1 d D U . . .
O1AA O 0.5880(6) 0.2966(3) 0.0673(7) 0.245(9) Uani 1 1 d . U . . .
O1B O 0.0797(3) 0.01295(14) 0.2292(3) 0.077(2) Uani 1 1 d . U . . .
O1CA O 0.1166(3) 0.14560(13) 0.1834(3) 0.0585(19) Uani 1 1 d . U . . .
O5AA O 0.2328(11) 0.1542(4) 0.4618(7) 0.305(13) Uani 1 1 d . U . . .
O5DA O 0.2628(3) 0.06177(16) 0.3424(4) 0.088(3) Uani 1 1 d . U . . .
O6 O -0.0559(5) 0.1105(3) 0.1107(5) 0.170(5) Uani 1 1 d . U . . .
O6BA O 0.2659(4) 0.03659(16) 0.0732(4) 0.121(4) Uani 1 1 d . U . . .
O6DA O 0.0735(5) 0.0434(3) -0.1035(5) 0.142(4) Uani 1 1 d . U . . .
O7 O 0.0693(3) 0.14525(13) 0.2292(3) 0.069(2) Uani 1 1 d . U . . .
O12 O 0.0909(3) 0.09330(14) 0.0618(3) 0.081(2) Uani 1 1 d . U . . .
O26 O 0.3745(3) 0.11861(14) 0.2639(3) 0.075(2) Uani 1 1 d . U . . .
O29 O 0.4468(5) 0.0812(2) 0.1270(5) 0.138(4) Uani 1 1 d . U . . .
O31 O 0.3664(3) -0.02002(15) 0.2245(3) 0.085(2) Uani 1 1 d . U . . .
O34 O 0.3879(5) 0.0751(2) 0.0595(4) 0.131(4) Uani 1 1 d . U . . .
O40 O 0.0915(8) 0.0703(3) -0.0481(6) 0.225(9) Uani 1 1 d . U . . .
O43 O -0.0165(4) -0.0885(2) 0.2435(5) 0.135(5) Uani 1 1 d . U . . .
O44 O -0.0512(5) -0.0794(2) 0.1687(5) 0.144(4) Uani 1 1 d . U . . .
O71 O 0.2933(4) -0.07157(19) 0.3335(4) 0.113(4) Uani 1 1 d . U . . .
O87 O 0.1834(15) 0.1760(5) 0.4082(8) 0.374(17) Uani 1 1 d . U . . .
O89 O 0.2883(5) -0.0789(2) 0.2159(5) 0.154(3) Uani 1 1 d . U . . .
O97 O 0.0621(4) -0.04349(18) 0.0765(4) 0.108(3) Uani 1 1 d . U . . .
O327 O -0.0897(7) 0.0698(3) 0.1081(6) 0.226(9) Uani 1 1 d . U . . .
N0AA N 0.1281(3) 0.01647(16) 0.1820(4) 0.065(2) Uani 1 1 d . U . . .
H0AA H 0.159160 0.015804 0.183691 0.077 Uiso 1 1 calc R . . . .
N10 N 0.1483(4) -0.03909(17) 0.1127(4) 0.076(3) Uani 1 1 d . U . . .
H10 H 0.171269 -0.038828 0.140468 0.092 Uiso 1 1 calc R . . . .
N27 N 0.2890(3) 0.12307(14) 0.2510(3) 0.056(2) Uani 1 1 d . U . . .
H27 H 0.260259 0.125234 0.228645 0.068 Uiso 1 1 calc R . . . .
N29 N 0.1723(3) 0.09463(14) 0.1156(3) 0.060(2) Uani 1 1 d . U . . .
H29 H 0.188849 0.093887 0.145528 0.072 Uiso 1 1 calc R . . . .
N32 N 0.2131(3) 0.06791(15) 0.2638(3) 0.064(2) Uani 1 1 d . U . . .
H32 H 0.214571 0.068579 0.236019 0.076 Uiso 1 1 calc R . . . .
N35 N 0.2658(4) 0.04080(16) 0.1480(4) 0.073(3) Uani 1 1 d . U . . .
H35 H 0.245746 0.040953 0.163643 0.087 Uiso 1 1 calc R . . . .
N41 N 0.2883(3) -0.01159(16) 0.2291(4) 0.070(3) Uani 1 1 d . U . . .
H41 H 0.256815 -0.010081 0.211640 0.084 Uiso 1 1 calc R . . . .
N46 N 0.2281(4) -0.06718(16) 0.2624(4) 0.081(3) Uani 1 1 d . U . . .
H46 H 0.221473 -0.067798 0.232415 0.097 Uiso 1 1 calc R . . . .
C1 C 0.1220(5) 0.09218(19) 0.1029(5) 0.067(3) Uani 1 1 d . U . . .
C1B C 0.1869(2) -0.06162(11) 0.2776(3) 0.087(4) Uani 1 1 d . U . . .
C2B C 0.1873(3) -0.06424(13) 0.3234(2) 0.096(4) Uani 1 1 d G U . . .
H2B H 0.217462 -0.068006 0.347976 0.116 Uiso 1 1 calc R . . . .
C3B C 0.1427(4) -0.06123(13) 0.3324(2) 0.104(4) Uani 1 1 d G U . . .
H3B H 0.143037 -0.062982 0.362991 0.124 Uiso 1 1 calc R . . . .
C4B C 0.0977(3) -0.05560(13) 0.2956(3) 0.100(4) Uani 1 1 d G U . . .
H4B H 0.067884 -0.053584 0.301643 0.120 Uiso 1 1 calc R . . . .
C5B C 0.0973(2) -0.05298(8) 0.2499(2) 0.081(4) Uani 1 1 d G U . . .
C6B C 0.14187(18) -0.05599(8) 0.2409(2) 0.076(3) Uani 1 1 d G U . . .
N1B N 0.1414(2) -0.05337(11) 0.1951(2) 0.082(3) Uani 1 1 d G U . . .
C7B C 0.0964(3) -0.04774(11) 0.1584(2) 0.087(4) Uani 1 1 d G U . . .
C8B C 0.0518(2) -0.04473(12) 0.1674(3) 0.077(4) Uani 1 1 d G U . . .
H8B H 0.021695 -0.040959 0.142772 0.092 Uiso 1 1 calc R . . . .
C9B C 0.05225(18) -0.04735(12) 0.2131(3) 0.082(4) Uani 1 1 d G U . . .
C1F C -0.0003(5) -0.0457(3) 0.2162(6) 0.107(5) Uani 1 1 d . U . . .
H1FA H -0.021828 -0.034773 0.191103 0.129 Uiso 1 1 calc R . . . .
H1FB H 0.002137 -0.038097 0.246131 0.129 Uiso 1 1 calc R . . . .
C2F C -0.0255(6) -0.0741(4) 0.2117(8) 0.108(5) Uani 1 1 d . U . . .
C3F C 0.3271(8) -0.0218(3) 0.0433(6) 0.146(6) Uani 1 1 d D U . . .
C5F C 0.2117(10) 0.0031(5) 0.4006(6) 0.221(12) Uani 1 1 d . U . . .
C7 C -0.0577(9) 0.0835(7) 0.1280(10) 0.180(8) Uani 1 1 d . U . . .
C7AA C 0.4611(7) 0.0385(5) 0.3899(10) 0.269(15) Uani 1 1 d D U . . .
C7F C 0.0780(9) 0.0298(4) -0.0299(7) 0.206(10) Uani 1 1 d . U . . .
H7FA H 0.090255 0.014042 -0.039530 0.247 Uiso 1 1 calc R . . . .
H7FB H 0.042314 0.027148 -0.035594 0.247 Uiso 1 1 calc R . . . .
C8F C 0.0814(8) 0.0491(5) -0.0599(8) 0.152(8) Uani 1 1 d . U . . .
C9F C 0.4461(5) 0.0562(4) 0.3436(8) 0.199(9) Uani 1 1 d D U . . .
C10B C 0.1655(2) -0.03500(12) 0.0757(3) 0.081(4) Uani 1 1 d . U . . .
C11B C 0.1379(3) -0.03805(14) 0.0278(3) 0.110(5) Uani 1 1 d G U . . .
H11G H 0.103289 -0.041242 0.017495 0.132 Uiso 1 1 calc R . . . .
C12B C 0.1622(4) -0.03632(15) -0.0047(2) 0.137(6) Uani 1 1 d G U . . .
H12B H 0.143818 -0.038355 -0.036699 0.164 Uiso 1 1 calc R . . . .
C13B C 0.2140(4) -0.03154(14) 0.0108(2) 0.121(5) Uani 1 1 d G U . . .
H13G H 0.230266 -0.030384 -0.010947 0.146 Uiso 1 1 calc R . . . .
C14B C 0.2415(3) -0.02850(9) 0.0587(2) 0.096(4) Uani 1 1 d G U . . .
C15B C 0.2173(2) -0.03022(8) 0.0911(2) 0.077(3) Uani 1 1 d G U . . .
N2B N 0.2448(3) -0.02718(11) 0.1390(2) 0.074(3) Uani 1 1 d G U . . .
C16B C 0.2966(3) -0.02240(12) 0.1545(2) 0.078(3) Uani 1 1 d G U . . .
C17B C 0.3208(2) -0.02067(13) 0.1220(3) 0.091(4) Uani 1 1 d G U . . .
H17B H 0.355492 -0.017478 0.132331 0.109 Uiso 1 1 calc R . . . .
C18B C 0.2933(3) -0.02372(14) 0.0741(3) 0.102(4) Uani 1 1 d DG U . . .
C11F C -0.0175(4) 0.0838(3) 0.1693(6) 0.105(5) Uani 1 1 d . U . . .
H11H H -0.021838 0.068789 0.186647 0.126 Uiso 1 1 calc R . . . .
H11I H -0.022695 0.098669 0.186398 0.126 Uiso 1 1 calc R . . . .
C13F C 0.3835(5) 0.1141(2) 0.0970(5) 0.098(4) Uani 1 1 d D U . . .
H13H H 0.369958 0.121149 0.065268 0.117 Uiso 1 1 calc R . . . .
H13I H 0.408395 0.126211 0.116563 0.117 Uiso 1 1 calc R . . . .
C14F C 0.4090(7) 0.0888(3) 0.0959(7) 0.098(5) Uani 1 1 d D U . . .
C15F C 0.1841(6) 0.1307(4) 0.3977(5) 0.120(5) Uani 1 1 d D U . . .
H15E H 0.148188 0.129608 0.392182 0.144 Uiso 1 1 calc R . . . .
H15F H 0.200637 0.115560 0.415408 0.144 Uiso 1 1 calc R . . . .
C16F C 0.2056(12) 0.1542(7) 0.4245(9) 0.195(10) Uani 1 1 d . U . . .
C19B C 0.2995(2) -0.00709(11) 0.2775(2) 0.062(3) Uani 1 1 d . U . . .
C20B C 0.34634(19) -0.01049(13) 0.3133(3) 0.090(4) Uani 1 1 d G U . . .
H20B H 0.375067 -0.013346 0.305749 0.107 Uiso 1 1 calc R . . . .
C21B C 0.3502(2) -0.00962(13) 0.3602(3) 0.100(4) Uani 1 1 d G U . . .
H21B H 0.381569 -0.011890 0.384153 0.120 Uiso 1 1 calc R . . . .
C22B C 0.3073(3) -0.00534(13) 0.37144(18) 0.093(4) Uani 1 1 d G U . . .
H22B H 0.309896 -0.004761 0.402870 0.112 Uiso 1 1 calc R . . . .
C23B C 0.2605(2) -0.00195(9) 0.33568(16) 0.083(4) Uani 1 1 d G U . . .
C24B C 0.25656(18) -0.00282(7) 0.28870(17) 0.069(3) Uani 1 1 d G U . . .
N3B N 0.2097(2) 0.00058(10) 0.25294(17) 0.062(2) Uani 1 1 d G U . . .
C25B C 0.16678(18) 0.00485(11) 0.2642(2) 0.066(3) Uani 1 1 d G U . . .
C26B C 0.1707(2) 0.00573(12) 0.3111(3) 0.075(3) Uani 1 1 d G U . . .
H26B H 0.141942 0.008583 0.318632 0.091 Uiso 1 1 calc R . . . .
C27B C 0.2175(3) 0.00233(13) 0.3469(2) 0.098(4) Uani 1 1 d G U . . .
C20 C 0.3297(5) 0.11874(19) 0.2387(4) 0.066(3) Uani 1 1 d . U . . .
C28B C 0.0921(3) 0.02192(11) 0.1372(2) 0.068(3) Uani 1 1 d . U . . .
C29B C 0.0398(3) 0.02021(12) 0.1241(3) 0.090(4) Uani 1 1 d G U . . .
H29B H 0.025394 0.017531 0.146953 0.108 Uiso 1 1 calc R . . . .
C30B C 0.0089(2) 0.02249(13) 0.0769(4) 0.114(6) Uani 1 1 d G U . . .
H30B H -0.026135 0.021342 0.068152 0.137 Uiso 1 1 calc R . . . .
C31B C 0.0303(2) 0.02649(13) 0.0428(3) 0.110(5) Uani 1 1 d G U . . .
H31B H 0.009681 0.028016 0.011168 0.132 Uiso 1 1 calc R . . . .
C32B C 0.0827(2) 0.02820(9) 0.0558(2) 0.098(4) Uani 1 1 d G U . . .
C33B C 0.1135(2) 0.02592(7) 0.10304(19) 0.070(3) Uani 1 1 d G U . . .
N4B N 0.1659(2) 0.02764(11) 0.1161(2) 0.067(2) Uani 1 1 d G U . . .
C34B C 0.1873(3) 0.03164(12) 0.0820(3) 0.096(4) Uani 1 1 d G U . . .
C35B C 0.1565(4) 0.03392(13) 0.0348(3) 0.115(5) Uani 1 1 d G U . . .
H35B H 0.170819 0.036594 0.011919 0.138 Uiso 1 1 calc R . . . .
C36B C 0.1041(4) 0.03220(13) 0.0217(2) 0.121(6) Uani 1 1 d G U . . .
C37B C 0.3180(2) 0.04464(12) 0.1740(2) 0.082(4) Uani 1 1 d . U . . .
C38B C 0.3568(3) 0.04058(13) 0.1567(3) 0.108(5) Uani 1 1 d G U . . .
H38B H 0.349133 0.037326 0.124753 0.129 Uiso 1 1 calc R . . . .
C39B C 0.4070(3) 0.04139(13) 0.1872(4) 0.121(6) Uani 1 1 d G U . . .
H39B H 0.432968 0.038678 0.175626 0.145 Uiso 1 1 calc R . . . .
C40B C 0.41844(18) 0.04626(13) 0.2350(3) 0.122(6) Uani 1 1 d G U . . .
H40B H 0.452042 0.046805 0.255345 0.146 Uiso 1 1 calc R . . . .
C41B C 0.37963(15) 0.05032(9) 0.2522(3) 0.112(5) Uani 1 1 d G U . . .
C42B C 0.32941(16) 0.04951(8) 0.2218(2) 0.079(4) Uani 1 1 d G U . . .
N5B N 0.29060(16) 0.05357(11) 0.2390(3) 0.077(3) Uani 1 1 d G U . . .
C43B C 0.3020(2) 0.05844(12) 0.2868(3) 0.078(3) Uani 1 1 d G U . . .
C44B C 0.3523(3) 0.05925(13) 0.3173(2) 0.102(5) Uani 1 1 d G U . . .
H44B H 0.359903 0.062508 0.349234 0.123 Uiso 1 1 calc R . . . .
C45B C 0.3911(2) 0.05519(13) 0.3000(3) 0.117(6) Uani 1 1 d DG U . . .
C43 C 0.1125(4) 0.14352(18) 0.2208(5) 0.061(3) Uani 1 1 d . U . . .
C46B C 0.16489(17) 0.07218(11) 0.26654(19) 0.067(3) Uani 1 1 d . U . . .
C47B C 0.1522(3) 0.06854(12) 0.30637(18) 0.076(3) Uani 1 1 d G U . . .
H47B H 0.177427 0.065043 0.335354 0.091 Uiso 1 1 calc R . . . .
C48B C 0.1019(3) 0.07011(12) 0.3029(2) 0.085(4) Uani 1 1 d G U . . .
H48B H 0.093429 0.067668 0.329520 0.101 Uiso 1 1 calc R . . . .
C49B C 0.0642(2) 0.07533(12) 0.2596(2) 0.074(3) Uani 1 1 d G U . . .
H49B H 0.030564 0.076382 0.257214 0.088 Uiso 1 1 calc R . . . .
C50B C 0.07690(15) 0.07898(8) 0.21973(19) 0.071(3) Uani 1 1 d G U . . .
C51B C 0.12722(14) 0.07741(7) 0.22322(17) 0.057(3) Uani 1 1 d G U . . .
N6B N 0.13989(18) 0.08105(10) 0.1834(2) 0.062(2) Uani 1 1 d G U . . .
C52B C 0.1022(2) 0.08627(10) 0.14008(18) 0.064(3) Uani 1 1 d G U . . .
C53B C 0.0519(2) 0.08785(11) 0.13658(19) 0.065(3) Uani 1 1 d G U . . .
H53B H 0.026698 0.091341 0.107594 0.078 Uiso 1 1 calc R . . . .
C54B C 0.03923(15) 0.08420(11) 0.1764(2) 0.077(3) Uani 1 1 d G U . . .
C55B C 0.20280(18) 0.09827(11) 0.0875(2) 0.067(3) Uani 1 1 d . U . . .
C56B C 0.1875(2) 0.09422(12) 0.0391(2) 0.089(4) Uani 1 1 d G U . . .
H56B H 0.153759 0.090438 0.021662 0.107 Uiso 1 1 calc R . . . .
C57B C 0.2226(3) 0.09581(13) 0.01666(18) 0.096(4) Uani 1 1 d G U . . .
H57B H 0.212303 0.093093 -0.015720 0.115 Uiso 1 1 calc R . . . .
C58B C 0.2730(3) 0.10146(12) 0.04266(19) 0.093(4) Uani 1 1 d G U . . .
H58B H 0.296418 0.102520 0.027680 0.111 Uiso 1 1 calc R . . . .
C59B C 0.2883(2) 0.10551(8) 0.09106(19) 0.074(3) Uani 1 1 d G U . . .
C60B C 0.25320(17) 0.10392(7) 0.11346(18) 0.073(3) Uani 1 1 d G U . . .
N7B N 0.2685(2) 0.10798(10) 0.16186(18) 0.062(2) Uani 1 1 d G U . . .
C61B C 0.3189(2) 0.11363(11) 0.18786(18) 0.064(3) Uani 1 1 d G U . . .
C62B C 0.35399(18) 0.11522(11) 0.1655(2) 0.068(3) Uani 1 1 d G U . . .
H62B H 0.387710 0.118995 0.182865 0.082 Uiso 1 1 calc R . . . .
C63B C 0.33867(19) 0.11116(11) 0.1171(2) 0.073(3) Uani 1 1 d G U . . .
C64B C 0.29007(18) 0.12431(11) 0.2978(2) 0.062(3) Uani 1 1 d . U . . .
C65B C 0.33265(16) 0.11946(12) 0.3377(3) 0.073(3) Uani 1 1 d G U . . .
H65B H 0.363896 0.116701 0.334721 0.087 Uiso 1 1 calc R . . . .
C66B C 0.32851(19) 0.11875(13) 0.3820(2) 0.085(4) Uani 1 1 d G U . . .
H66B H 0.357000 0.115504 0.408648 0.102 Uiso 1 1 calc R . . . .
C67B C 0.2818(2) 0.12287(13) 0.38639(16) 0.082(4) Uani 1 1 d G U . . .
H67B H 0.279041 0.122392 0.416028 0.099 Uiso 1 1 calc R . . . .
C68B C 0.23923(18) 0.12772(9) 0.34652(15) 0.068(3) Uani 1 1 d G U . . .
C69B C 0.24336(16) 0.12843(7) 0.30223(15) 0.060(3) Uani 1 1 d G U . . .
N8B N 0.20079(18) 0.13328(10) 0.26236(15) 0.058(2) Uani 1 1 d G U . . .
C70B C 0.15408(16) 0.13741(11) 0.2668(2) 0.062(3) Uani 1 1 d G U . . .
C71B C 0.14994(17) 0.13669(12) 0.3111(2) 0.070(3) Uani 1 1 d G U . . .
H71B H 0.118693 0.139450 0.314027 0.085 Uiso 1 1 calc R . . . .
C72B C 0.1925(2) 0.13184(13) 0.3509(2) 0.082(4) Uani 1 1 d DG U . . .
C82 C 0.2835(8) -0.0932(4) 0.1369(8) 0.154(3) Uani 1 1 d . U . . .
C189 C 0.1014(6) -0.0433(2) 0.1112(5) 0.081(4) Uani 1 1 d . U . . .
C190 C 0.2443(6) 0.0369(2) 0.1004(6) 0.084(4) Uani 1 1 d . U . . .
C217 C 0.2776(7) -0.0717(2) 0.2912(7) 0.103(5) Uani 1 1 d . U . . .
C283 C 0.3134(8) -0.0775(4) 0.2643(8) 0.154(3) Uani 1 1 d . U . . .
H28A H 0.339009 -0.064092 0.271260 0.185 Uiso 1 1 calc R . . . .
H28B H 0.330517 -0.093730 0.275496 0.185 Uiso 1 1 calc R . . . .
C315 C 0.3139(7) -0.0928(4) 0.1939(7) 0.154(3) Uani 1 1 d . U . . .
H31C H 0.318221 -0.110310 0.205841 0.185 Uiso 1 1 calc R . . . .
H31E H 0.347213 -0.085333 0.200669 0.185 Uiso 1 1 calc R . . . .
C450 C 0.2579(5) 0.0628(2) 0.3000(6) 0.074(3) Uani 1 1 d . U . . .
C457 C 0.1203(5) 0.01213(18) 0.2229(5) 0.071(3) Uani 1 1 d . U . . .
C459 C 0.3202(5) -0.0181(2) 0.2051(5) 0.067(3) Uani 1 1 d . U . . .
O1DA O 0.5841(8) 0.1598(4) 0.4974(8) 0.269(9) Uiso 1 1 d . U . . .
O2AA O 1.1113(5) 0.2005(2) 0.3219(5) 0.167(5) Uani 1 1 d . U . . .
O3AA O 0.9941(2) 0.15347(14) 0.1522(3) 0.071(2) Uani 1 1 d . U . . .
O5BA O 0.9335(3) 0.19471(16) 0.1519(3) 0.091(3) Uani 1 1 d . U . . .
O6CA O 0.5532(4) 0.33219(19) 0.3341(4) 0.130(4) Uani 1 1 d . U . . .
O7G O 0.5967(8) 0.5219(3) 0.3649(6) 0.222(7) Uani 1 1 d . U . . .
O8BA O 0.2747(7) 0.0343(4) -0.0127(7) 0.240(7) Uiso 1 1 d . U . . .
O11 O 0.4381(6) 0.0317(3) 0.0593(6) 0.212(6) Uiso 1 1 d . U . . .
O15 O 0.5043(4) 0.1056(3) 0.2108(4) 0.163(5) Uani 1 1 d . U . . .
O25 O 0.0752(5) 0.3033(3) 0.0529(5) 0.207(7) Uani 1 1 d . U . . .
O30 O 0.5166(4) 0.5637(3) 0.1798(5) 0.164(5) Uani 1 1 d . U . . .
O36 O 0.4225(6) 0.2326(3) 0.4715(6) 0.210(6) Uiso 1 1 d . U . . .
O39 O 0.5599(8) 0.3763(4) 0.4828(7) 0.274(10) Uani 1 1 d . U . . .
O47 O 0.4791(5) 0.5169(3) 0.2088(6) 0.185(6) Uani 1 1 d . U . . .
O48 O 0.8369(7) 0.4434(4) -0.0681(6) 0.230(7) Uiso 1 1 d . U . . .
O53 O 0.5496(11) 0.2274(6) 0.4431(10) 0.347(13) Uiso 1 1 d . U . . .
O54 O 0.0354(3) 0.15095(17) 0.0824(3) 0.090(3) Uani 1 1 d . U . . .
O58 O 0.5510(4) 0.5702(2) 0.1031(5) 0.153(5) Uani 1 1 d . U . . .
O60 O 0.3663(10) -0.0660(4) 0.4222(8) 0.366(18) Uani 1 1 d . U . . .
O85 O 0.5739(5) 0.3675(2) 0.2741(6) 0.184(6) Uani 1 1 d . U . . .
O95 O 0.5892(9) 0.5628(5) 0.0073(8) 0.294(10) Uiso 1 1 d . U . . .
O104 O 1.0023(8) 0.1091(4) 0.4680(8) 0.270(9) Uani 1 1 d . U . . .
O107 O 1.0941(11) 0.2389(6) 0.4142(10) 0.350(13) Uiso 1 1 d . U . . .
O118 O 0.5498(10) 0.4572(5) -0.0516(10) 0.330(12) Uiso 1 1 d . U . . .
O243 O 0.6433(6) 0.1560(3) 0.0441(6) 0.211(6) Uiso 1 1 d . U . . .
O324 O 0.5352(7) 0.1678(4) 0.0104(6) 0.242(8) Uani 1 1 d . U . . .
C6 C 0.9533(11) 0.5498(4) 0.4241(7) 0.274(18) Uani 1 1 d D U . . .
C6AA C 0.7897(15) 0.5658(6) -0.0216(11) 0.314(18) Uani 1 1 d D U . . .
O5CA O 0.5448(7) 0.3335(5) 0.1977(8) 0.290(11) Uani 1 1 d . U . . .
O8AA O 1.0894(10) 0.1340(5) 0.4592(10) 0.335(12) Uiso 1 1 d . U . . .
O7AA O 0.0772(9) 0.1231(5) -0.1070(9) 0.304(11) Uiso 1 1 d . U . . .
O4AA O 0.9994(12) 0.3293(4) 0.3376(8) 0.311(11) Uani 1 1 d . U . . .
O9AA O 0.9877(6) 0.5101(3) 0.4458(4) 0.184(6) Uani 1 1 d . U . . .
O2 O -0.0072(6) 0.2997(3) 0.1138(5) 0.191(6) Uiso 1 1 d . U . . .
O3 O 0.0536(9) 0.3392(5) 0.2636(8) 0.288(10) Uiso 1 1 d . U . . .
O4 O 0.9802(7) 0.3215(4) 0.1855(7) 0.248(8) Uiso 1 1 d . U . . .
O1BA O 0.9633(7) 0.5298(3) 0.5116(6) 0.230(7) Uiso 1 1 d . U . . .
O7BA O 0.5279(8) 0.2844(4) 0.2043(12) 0.309(12) Uani 1 1 d . U . . .
O13 O 0.4755(10) 0.3380(6) 0.4681(9) 0.319(11) Uiso 1 1 d . U . . .
O19 O 0.1365(9) 0.1647(6) -0.0485(11) 0.368(16) Uani 1 1 d . U . . .
O2CA O 0.3583(6) 0.0269(3) -0.0284(5) 0.196(6) Uiso 1 1 d . U . . .
O9BA O 0.4947(8) 0.2657(4) 0.1027(8) 0.269(10) Uani 1 1 d . U . . .
O3CA O 0.3981(7) -0.0525(5) 0.0808(7) 0.260(9) Uani 1 1 d . U . . .
O4CA O 0.3451(10) -0.0592(4) 0.0160(7) 0.317(14) Uani 1 1 d . U . . .
C4 C 0.3663(12) -0.0422(6) 0.0475(11) 0.223(11) Uani 1 1 d D U . . .
O8 O 0.3175(12) -0.1011(6) 0.1216(11) 0.354(13) Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O0AA C3 1.254(18) . ?
O0CA C62 1.46(3) . ?
O3BA C5AA 1.12(4) . ?
O3K C5K 1.38(2) . ?
O3K C6K 1.44(2) . ?
O4K C7K 1.26(3) . ?
O5K C8K 1.205(16) . ?
O6K C9K 1.249(15) . ?
O7K C10K 1.264(17) . ?
O8G C3 1.331(18) . ?
O8K C11K 1.246(18) . ?
O9K C12K 1.213(15) . ?
O10K C13K 1.229(14) . ?
O11K C14K 1.198(18) . ?
O12G C62 1.19(3) . ?
O12K C15K 1.237(14) . ?
O13K C15K 1.342(14) . ?
O63 C4G 1.35(2) . ?
O64 C4G 1.16(2) . ?
N1K H1K 0.8600 . ?
N1K C1C 1.429(16) . ?
N1K C7K 1.37(2) . ?
N2K H2K 0.8600 . ?
N2K C8K 1.362(16) . ?
N2K C10C 1.394(13) . ?
N3K H3K 0.8600 . ?
N3K C9K 1.373(16) . ?
N3K C19C 1.379(13) . ?
N4K H4K 0.8600 . ?
N4K C10K 1.38(2) . ?
N4K C28C 1.369(16) . ?
N5K H5K 0.8600 . ?
N5K C11K 1.359(19) . ?
N5K C37C 1.410(13) . ?
N6K H6K 0.8600 . ?
N6K C12K 1.385(15) . ?
N6K C46C 1.419(12) . ?
N7K H7K 0.8600 . ?
N7K C13K 1.322(15) . ?
N7K C55C 1.407(13) . ?
N8K H8K 0.8600 . ?
N8K C14K 1.373(19) . ?
N8K C64C 1.419(15) . ?
C0AA C3 1.46(4) . ?
C0AA C36C 1.62(3) . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C2C H2C 0.9300 . ?
C2C C3C 1.3900 . ?
C3C H3C 0.9300 . ?
C3C C4C 1.3900 . ?
C4C H4C 0.9300 . ?
C4C C5C 1.3900 . ?
C5C C6C 1.3900 . ?
C5C C9C 1.3900 . ?
C6C N1C 1.3900 . ?
N1C C7C 1.3900 . ?
C7C C8C 1.3900 . ?
C7C C8K 1.423(19) . ?
C8C H8C 0.9300 . ?
C8C C9C 1.3900 . ?
C9C C1G 1.663(16) . ?
C3G H3GA 0.9700 . ?
C3G H3GB 0.9700 . ?
C3G C4G 1.523(16) . ?
C3G C18C 1.508(16) . ?
C4K C5K 1.26(3) . ?
C4K O4AA 1.52(3) . ?
C5AA C9G 1.67(3) . ?
C5K H5KA 0.9700 . ?
C5K H5KB 0.9700 . ?
C6K H6KA 0.9700 . ?
C6K H6KB 0.9700 . ?
C6K C7K 1.40(3) . ?
C9G H9GA 0.9700 . ?
C9G H9GB 0.9700 . ?
C9G C45C 1.568(17) . ?
C9K C16C 1.465(17) . ?
C10C C11C 1.3900 . ?
C10C C15C 1.3900 . ?
C11C H11J 0.9300 . ?
C11C C12C 1.3900 . ?
C12C H12C 0.9300 . ?
C12C C13C 1.3900 . ?
C13C H13J 0.9300 . ?
C13C C14C 1.3900 . ?
C14C C15C 1.3900 . ?
C14C C18C 1.3900 . ?
C15C N2C 1.3900 . ?
N2C C16C 1.3900 . ?
C16C C17C 1.3900 . ?
C17C H17C 0.9300 . ?
C17C C18C 1.3900 . ?
C10K C25C 1.42(2) . ?
C11G H11K 0.9700 . ?
C11G H11L 0.9700 . ?
C11G C54C 1.585(17) . ?
C11G C62 1.46(3) . ?
C11K C34C 1.44(2) . ?
C12K C43C 1.473(15) . ?
C13K C52C 1.472(18) . ?
C14K C61C 1.46(2) . ?
C15G C72C 1.63(2) . ?
C15G C6AA 1.548(19) . ?
C15K C70C 1.420(14) . ?
C19C C20C 1.3900 . ?
C19C C24C 1.3900 . ?
C20C H20C 0.9300 . ?
C20C C21C 1.3900 . ?
C21C H21C 0.9300 . ?
C21C C22C 1.3900 . ?
C22C H22C 0.9300 . ?
C22C C23C 1.3900 . ?
C23C C24C 1.3900 . ?
C23C C27C 1.3900 . ?
C24C N3C 1.3900 . ?
N3C C25C 1.3900 . ?
C25C C26C 1.3900 . ?
C26C H26C 0.9300 . ?
C26C C27C 1.3900 . ?
C28C C29C 1.3900 . ?
C28C C33C 1.3900 . ?
C29C H29C 0.9300 . ?
C29C C30C 1.3900 . ?
C30C H30C 0.9300 . ?
C30C C31C 1.3900 . ?
C31C H31F 0.9300 . ?
C31C C32C 1.3900 . ?
C32C C33C 1.3900 . ?
C32C C36C 1.3900 . ?
C33C N4C 1.3900 . ?
N4C C34C 1.3900 . ?
C34C C35C 1.3900 . ?
C35C H35C 0.9300 . ?
C35C C36C 1.3900 . ?
C37C C38C 1.3900 . ?
C37C C42C 1.3900 . ?
C38C H38C 0.9300 . ?
C38C C39C 1.3900 . ?
C39C H39C 0.9300 . ?
C39C C40C 1.3900 . ?
C40C H40C 0.9300 . ?
C40C C41C 1.3900 . ?
C41C C42C 1.3900 . ?
C41C C45C 1.3900 . ?
C42C N5C 1.3900 . ?
N5C C43C 1.3900 . ?
C43C C44C 1.3900 . ?
C44C H44C 0.9300 . ?
C44C C45C 1.3900 . ?
C46C C47C 1.3900 . ?
C46C C51C 1.3900 . ?
C47C H47C 0.9300 . ?
C47C C48C 1.3900 . ?
C48C H48C 0.9300 . ?
C48C C49C 1.3900 . ?
C49C H49C 0.9300 . ?
C49C C50C 1.3900 . ?
C50C C51C 1.3900 . ?
C50C C54C 1.3900 . ?
C51C N6C 1.3900 . ?
N6C C52C 1.3900 . ?
C52C C53C 1.3900 . ?
C53C H53C 0.9300 . ?
C53C C54C 1.3900 . ?
C55C C56C 1.3900 . ?
C55C C60C 1.3900 . ?
C56C H56C 0.9300 . ?
C56C C57C 1.3900 . ?
C57C H57C 0.9300 . ?
C57C C58C 1.3900 . ?
C58C H58C 0.9300 . ?
C58C C59C 1.3900 . ?
C59C C60C 1.3900 . ?
C59C C63C 1.3900 . ?
C60C N5AA 1.3900 . ?
N5AA C61C 1.3900 . ?
C61C C62C 1.3900 . ?
C62C H62C 0.9300 . ?
C62C C63C 1.3900 . ?
C63C C6 1.540(14) . ?
C64C C65C 1.3900 . ?
C64C C69C 1.3900 . ?
C65C H65C 0.9300 . ?
C65C C66C 1.3900 . ?
C66C H66C 0.9300 . ?
C66C C67C 1.3900 . ?
C67C H67C 0.9300 . ?
C67C C68C 1.3900 . ?
C68C C69C 1.3900 . ?
C68C C72C 1.3900 . ?
C69C N8C 1.3900 . ?
N8C C70C 1.3900 . ?
C70C C71C 1.3900 . ?
C71C H71C 0.9300 . ?
C71C C72C 1.3900 . ?
O0BA C10H 1.26(2) . ?
O2BA C12H 1.25(2) . ?
O2L C4AA 1.26(2) . ?
O2L C4L 1.309(19) . ?
O3DA C14H 1.31(2) . ?
O3L C5L 1.373(18) . ?
O3L C6L 1.442(17) . ?
O4BA C89 1.22(3) . ?
O4L C7L 1.218(17) . ?
O5L C8L 1.265(15) . ?
O6L C9L 1.227(13) . ?
O7DA C10H 1.23(2) . ?
O7L C10L 1.215(12) . ?
O8CA C4H 1.352(19) . ?
O8DA C2L 1.46(2) . ?
O8DA C3AA 1.48(3) . ?
O8L C11L 1.233(14) . ?
O9L C12L 1.221(13) . ?
O10L C13L 1.219(13) . ?
O11L C14L 1.228(12) . ?
O12L C15L 1.210(13) . ?
O13L C15L 1.339(14) . ?
O16H C1AA 1.28(3) . ?
O45 C1AA 1.33(3) . ?
O49 C12H 1.26(2) . ?
O52 C4H 1.149(19) . ?
O55 C14H 1.26(2) . ?
O59 C2H 1.27(2) . ?
O67 C89 1.45(3) . ?
O94 C2H 1.284(18) . ?
N1L H1L 0.8600 . ?
N1L C1D 1.413(12) . ?
N1L C7L 1.348(17) . ?
N2L H2L 0.8600 . ?
N2L C8L 1.330(15) . ?
N2L C10D 1.432(12) . ?
N3L H3L 0.8600 . ?
N3L C9L 1.346(14) . ?
N3L C19D 1.399(12) . ?
N4L H4L 0.8600 . ?
N4L C10L 1.365(13) . ?
N4L C28D 1.397(10) . ?
N5L H5L 0.8600 . ?
N5L C11L 1.372(15) . ?
N5L C37D 1.399(10) . ?
N6L H6L 0.8600 . ?
N6L C12L 1.336(14) . ?
N6L C46D 1.428(9) . ?
N7L H7L 0.8600 . ?
N7L C13L 1.389(13) . ?
N7L C55D 1.391(10) . ?
N8L H8L 0.8600 . ?
N8L C14L 1.376(13) . ?
N8L C64D 1.396(11) . ?
C1AA C15H 1.40(3) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C2D H2D 0.9300 . ?
C2D C3D 1.3900 . ?
C3D H3D 0.9300 . ?
C3D C4D 1.3900 . ?
C4D H4D 0.9300 . ?
C4D C5D 1.3900 . ?
C5D C6D 1.3900 . ?
C5D C9D 1.3900 . ?
C6D N1D 1.3900 . ?
N1D C7D 1.3900 . ?
C7D C8D 1.3900 . ?
C7D C8L 1.471(16) . ?
C8D H8D 0.9300 . ?
C8D C9D 1.3900 . ?
C9D C1H 1.515(12) . ?
C1H H1HA 0.9700 . ?
C1H H1HB 0.9700 . ?
C1H C2H 1.52(2) . ?
C2L H2LA 0.9700 . ?
C2L H2LB 0.9700 . ?
C2L C4AA 1.54(3) . ?
C3AA H3AA 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
C3H H3HA 0.9700 . ?
C3H H3HB 0.9700 . ?
C3H C4H 1.44(2) . ?
C3H C18D 1.629(15) . ?
C4AA H4AA 0.9700 . ?
C4AA H4AB 0.9700 . ?
C4L H4LA 0.9700 . ?
C4L H4LB 0.9700 . ?
C4L C5L 1.49(2) . ?
C5H C27D 1.633(17) . ?
C5L H5LA 0.9700 . ?
C5L H5LB 0.9700 . ?
C6L H6LA 0.9700 . ?
C6L H6LB 0.9700 . ?
C6L C7L 1.47(2) . ?
C7H H7HA 0.9700 . ?
C7H H7HB 0.9700 . ?
C7H C36D 1.57(2) . ?
C7H C89 1.42(4) . ?
C9H H9HA 0.9700 . ?
C9H H9HB 0.9700 . ?
C9H C10H 1.36(2) . ?
C9H C45D 1.567(14) . ?
C9L C16D 1.477(15) . ?
C10D C11D 1.3900 . ?
C10D C15D 1.3900 . ?
C11D H11D 0.9300 . ?
C11D C12D 1.3900 . ?
C12D H12D 0.9300 . ?
C12D C13D 1.3900 . ?
C13D H13D 0.9300 . ?
C13D C14D 1.3900 . ?
C14D C15D 1.3900 . ?
C14D C18D 1.3900 . ?
C15D N2D 1.3900 . ?
N2D C16D 1.3900 . ?
C16D C17D 1.3900 . ?
C17D H17D 0.9300 . ?
C17D C18D 1.3900 . ?
C10L C25D 1.489(12) . ?
C11H H11A 0.9700 . ?
C11H H11B 0.9700 . ?
C11H C12H 1.56(2) . ?
C11H C54D 1.552(15) . ?
C11L C34D 1.443(14) . ?
C12L C43D 1.481(12) . ?
C13H H13A 0.9700 . ?
C13H H13B 0.9700 . ?
C13H C14H 1.44(2) . ?
C13H C63D 1.542(14) . ?
C13L C52D 1.478(13) . ?
C14L C61D 1.473(14) . ?
C15H H15A 0.9700 . ?
C15H H15B 0.9700 . ?
C15H C72D 1.582(15) . ?
C15L C70D 1.434(15) . ?
C19D C20D 1.3900 . ?
C19D C24D 1.3900 . ?
C20D H20D 0.9300 . ?
C20D C21D 1.3900 . ?
C21D H21D 0.9300 . ?
C21D C22D 1.3900 . ?
C22D H22D 0.9300 . ?
C22D C23D 1.3900 . ?
C23D C24D 1.3900 . ?
C23D C27D 1.3900 . ?
C24D N3D 1.3900 . ?
N3D C25D 1.3900 . ?
C25D C26D 1.3900 . ?
C26D H26D 0.9300 . ?
C26D C27D 1.3900 . ?
C28D C29D 1.3900 . ?
C28D C33D 1.3900 . ?
C29D H29D 0.9300 . ?
C29D C30D 1.3900 . ?
C30D H30D 0.9300 . ?
C30D C31D 1.3900 . ?
C31D H31D 0.9300 . ?
C31D C32D 1.3900 . ?
C32D C33D 1.3900 . ?
C32D C36D 1.3900 . ?
C33D N4D 1.3900 . ?
N4D C34D 1.3900 . ?
C34D C35D 1.3900 . ?
C35D H35D 0.9300 . ?
C35D C36D 1.3900 . ?
C37D C38D 1.3900 . ?
C37D C42D 1.3900 . ?
C38D H38D 0.9300 . ?
C38D C39D 1.3900 . ?
C39D H39D 0.9300 . ?
C39D C40D 1.3900 . ?
C40D H40D 0.9300 . ?
C40D C41D 1.3900 . ?
C41D C42D 1.3900 . ?
C41D C45D 1.3900 . ?
C42D N5D 1.3900 . ?
N5D C43D 1.3900 . ?
C43D C44D 1.3900 . ?
C44D H44D 0.9300 . ?
C44D C45D 1.3900 . ?
C46D C47D 1.3900 . ?
C46D C51D 1.3900 . ?
C47D H47D 0.9300 . ?
C47D C48D 1.3900 . ?
C48D H48D 0.9300 . ?
C48D C49D 1.3900 . ?
C49D H49D 0.9300 . ?
C49D C50D 1.3900 . ?
C50D C51D 1.3900 . ?
C50D C54D 1.3900 . ?
C51D N6D 1.3900 . ?
N6D C52D 1.3900 . ?
C52D C53D 1.3900 . ?
C53D H53D 0.9300 . ?
C53D C54D 1.3900 . ?
C55D C56D 1.3900 . ?
C55D C60D 1.3901 . ?
C56D H56D 0.9300 . ?
C56D C57D 1.3900 . ?
C57D H57D 0.9300 . ?
C57D C58D 1.3900 . ?
C58D H58D 0.9300 . ?
C58D C59D 1.3900 . ?
C59D C60D 1.3900 . ?
C59D C63D 1.3900 . ?
C60D N7D 1.3900 . ?
N7D C61D 1.3900 . ?
C61D C62D 1.3900 . ?
C62D H62D 0.9300 . ?
C62D C63D 1.3900 . ?
C64D C65D 1.3900 . ?
C64D C69D 1.3900 . ?
C65D H65D 0.9300 . ?
C65D C66D 1.3900 . ?
C66D H66D 0.9300 . ?
C66D C67D 1.3900 . ?
C67D H67D 0.9300 . ?
C67D C68D 1.3900 . ?
C68D C69D 1.3900 . ?
C68D C72D 1.3900 . ?
C69D N8D 1.3900 . ?
N8D C70D 1.3900 . ?
C70D C71D 1.3900 . ?
C71D H71D 0.9300 . ?
C71D C72D 1.3900 . ?
O1A C2E 1.27(2) . ?
O2DA C12E 1.238(14) . ?
O2I C4I 1.45(2) . ?
O3I C5I 1.47(3) . ?
O3I C6I 1.37(3) . ?
O4I C7I 1.21(3) . ?
O5I C8I 1.216(16) . ?
O6I C9I 1.254(13) . ?
O7I C10I 1.235(12) . ?
O8I C11I 1.218(13) . ?
O9A C12E 1.221(14) . ?
O9I C12I 1.222(12) . ?
O10I C13I 1.246(12) . ?
O11I C14I 1.230(13) . ?
O12I C15I 1.247(13) . ?
O13I C15I 1.281(13) . ?
O16E C279 1.30(3) . ?
O6AA C6E 1.305(19) . ?
O21 C6E 1.30(2) . ?
O22 C14E 1.22(2) . ?
O24 C14E 1.18(2) . ?
O93 C4E 1.185(18) . ?
O338 C2E 1.24(2) . ?
N1I H1I 0.8600 . ?
N1I C1A 1.448(16) . ?
N1I C7I 1.43(3) . ?
N2I H2I 0.8600 . ?
N2I C8I 1.309(16) . ?
N2I C10A 1.432(14) . ?
N3I H3I 0.8600 . ?
N3I C9I 1.367(14) . ?
N3I C19A 1.365(11) . ?
N4I H4I 0.8600 . ?
N4I C10I 1.331(13) . ?
N4I C28A 1.423(10) . ?
N5I H5I 0.8600 . ?
N5I C11I 1.350(15) . ?
N5I C37A 1.385(10) . ?
N6I H6I 0.8600 . ?
N6I C12I 1.376(12) . ?
N6I C46A 1.414(9) . ?
N7I H7I 0.8600 . ?
N7I C13I 1.322(13) . ?
N7I C55A 1.404(11) . ?
N8I H8I 0.8600 . ?
N8I C14I 1.322(14) . ?
N8I C64A 1.426(11) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C5A C9A 1.3900 . ?
C6A N1A 1.3900 . ?
N1A C7A 1.3900 . ?
C7A C8A 1.3900 . ?
C7A C8I 1.482(17) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.3900 . ?
C9A C1E 1.504(18) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1E C2E 1.538(17) . ?
C3E H3EA 0.9700 . ?
C3E H3EB 0.9700 . ?
C3E C4E 1.50(2) . ?
C3E C18A 1.547(16) . ?
C4E O13 1.36(3) . ?
C4I H4IA 0.9700 . ?
C4I H4IB 0.9700 . ?
C4I C5I 1.50(3) . ?
C5E H5EA 0.9700 . ?
C5E H5EB 0.9700 . ?
C5E C6E 1.45(2) . ?
C5E C27A 1.517(16) . ?
C5I H5IA 0.9700 . ?
C5I H5IB 0.9700 . ?
C6I H6IA 0.9700 . ?
C6I H6IB 0.9700 . ?
C6I C7I 1.32(4) . ?
C7E C8E 1.580(15) . ?
C7E C36A 1.623(15) . ?
C9E H9EA 0.9700 . ?
C9E H9EB 0.9700 . ?
C9E C11 1.575(15) . ?
C9E C45A 1.605(14) . ?
C9I C16A 1.417(14) . ?
C10A C11A 1.3900 . ?
C10A C15A 1.3900 . ?
C11A H11C 0.9300 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C12A C13A 1.3900 . ?
C13A H13C 0.9300 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A C18A 1.3900 . ?
C15A N2A 1.3900 . ?
N2A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9300 . ?
C17A C18A 1.3900 . ?
C10I C25A 1.464(12) . ?
C11 O7BA 1.61(3) . ?
C11 O9BA 1.48(2) . ?
C11E H11E 0.9700 . ?
C11E H11F 0.9700 . ?
C11E C12E 1.493(14) . ?
C11E C54A 1.554(11) . ?
C11I C34A 1.489(13) . ?
C12I C43A 1.452(12) . ?
C13E H13E 0.9700 . ?
C13E H13F 0.9700 . ?
C13E C14E 1.56(3) . ?
C13E C63A 1.543(15) . ?
C13I C52A 1.470(13) . ?
C14I C61A 1.481(14) . ?
C15E H15C 0.9700 . ?
C15E H15D 0.9700 . ?
C15E C72A 1.554(15) . ?
C15E C279 1.486(18) . ?
C15I C70A 1.462(12) . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A H20A 0.9300 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C23A C27A 1.3900 . ?
C24A N3A 1.3900 . ?
N3A C25A 1.3900 . ?
C25A C26A 1.3900 . ?
C26A H26A 0.9300 . ?
C26A C27A 1.3900 . ?
C28A C29A 1.3900 . ?
C28A C33A 1.3900 . ?
C29A H29A 0.9300 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9300 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9300 . ?
C31A C32A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A C36A 1.3900 . ?
C33A N4A 1.3900 . ?
N4A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9300 . ?
C35A C36A 1.3900 . ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C38A H38A 0.9300 . ?
C38A C39A 1.3900 . ?
C39A H39A 0.9300 . ?
C39A C40A 1.3900 . ?
C40A H40A 0.9300 . ?
C40A C41A 1.3900 . ?
C41A C42A 1.3900 . ?
C41A C45A 1.3900 . ?
C42A N5A 1.3900 . ?
N5A C43A 1.3900 . ?
C43A C44A 1.3900 . ?
C44A H44A 0.9300 . ?
C44A C45A 1.3900 . ?
C46A C47A 1.3900 . ?
C46A C51A 1.3900 . ?
C47A H47A 0.9300 . ?
C47A C48A 1.3900 . ?
C48A H48A 0.9300 . ?
C48A C49A 1.3900 . ?
C49A H49A 0.9300 . ?
C49A C50A 1.3900 . ?
C50A C51A 1.3900 . ?
C50A C54A 1.3900 . ?
C51A N6A 1.3900 . ?
N6A C52A 1.3900 . ?
C52A C53A 1.3900 . ?
C53A H53A 0.9300 . ?
C53A C54A 1.3900 . ?
C55A C56A 1.3900 . ?
C55A C60A 1.3900 . ?
C56A H56A 0.9300 . ?
C56A C57A 1.3900 . ?
C57A H57A 0.9300 . ?
C57A C58A 1.3900 . ?
C58A H58A 0.9300 . ?
C58A C59A 1.3900 . ?
C59A C60A 1.3900 . ?
C59A C63A 1.3900 . ?
C60A N7A 1.3900 . ?
N7A C61A 1.3900 . ?
C61A C62A 1.3900 . ?
C62A H62A 0.9300 . ?
C62A C63A 1.3900 . ?
C64A C65A 1.3900 . ?
C64A C69A 1.3900 . ?
C65A H65A 0.9300 . ?
C65A C66A 1.3900 . ?
C66A H66A 0.9300 . ?
C66A C67A 1.3900 . ?
C67A H67A 0.9300 . ?
C67A C68A 1.3900 . ?
C68A C69A 1.3900 . ?
C68A C72A 1.3900 . ?
C69A N8A 1.3900 . ?
N8A C70A 1.3900 . ?
C70A C71A 1.3900 . ?
C71A C72A 1.3900 . ?
C279 O19 1.14(3) . ?
O1B C457 1.229(14) . ?
O1CA C43 1.187(13) . ?
O5AA C16F 1.12(3) . ?
O5DA C450 1.242(14) . ?
O6 C7 1.50(3) . ?
O6BA C190 1.188(14) . ?
O6DA C8F 1.29(2) . ?
O7 C43 1.335(13) . ?
O12 C1 1.244(13) . ?
O26 C20 1.221(13) . ?
O29 C14F 1.209(17) . ?
O31 C459 1.227(13) . ?
O34 C14F 1.268(18) . ?
O40 C8F 1.16(2) . ?
O43 C2F 1.18(2) . ?
O44 C2F 1.274(19) . ?
O71 C217 1.197(17) . ?
O87 C16F 1.30(3) . ?
O89 C283 1.39(2) . ?
O89 C315 1.353(19) . ?
O97 C189 1.227(15) . ?
O327 C7 1.14(3) . ?
N0AA H0AA 0.8600 . ?
N0AA C28B 1.406(11) . ?
N0AA C457 1.356(15) . ?
N10 H10 0.8600 . ?
N10 C10B 1.388(13) . ?
N10 C189 1.329(16) . ?
N27 H27 0.8600 . ?
N27 C20 1.348(14) . ?
N27 C64B 1.410(10) . ?
N29 H29 0.8600 . ?
N29 C1 1.339(14) . ?
N29 C55B 1.427(10) . ?
N32 H32 0.8600 . ?
N32 C46B 1.411(10) . ?
N32 C450 1.373(15) . ?
N35 H35 0.8600 . ?
N35 C37B 1.415(12) . ?
N35 C190 1.367(17) . ?
N41 H41 0.8600 . ?
N41 C19B 1.407(11) . ?
N41 C459 1.388(14) . ?
N46 H46 0.8600 . ?
N46 C1B 1.429(12) . ?
N46 C217 1.378(18) . ?
C1 C52B 1.459(14) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9300 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C5B C9B 1.3900 . ?
C6B N1B 1.3900 . ?
N1B C7B 1.3900 . ?
C7B C8B 1.3900 . ?
C7B C189 1.503(15) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.3900 . ?
C9B C1F 1.525(15) . ?
C1F H1FA 0.9700 . ?
C1F H1FB 0.9700 . ?
C1F C2F 1.61(2) . ?
C3F C18B 1.560(13) . ?
C3F C4 1.503(18) . ?
C5F C27B 1.69(2) . ?
C7 C11F 1.36(3) . ?
C7AA C9F 1.604(18) . ?
C7F H7FA 0.9700 . ?
C7F H7FB 0.9700 . ?
C7F C8F 1.38(2) . ?
C7F C36B 1.48(2) . ?
C9F C45B 1.643(14) . ?
C10B C11B 1.3900 . ?
C10B C15B 1.3900 . ?
C11B H11G 0.9300 . ?
C11B C12B 1.3900 . ?
C12B H12B 0.9300 . ?
C12B C13B 1.3900 . ?
C13B H13G 0.9300 . ?
C13B C14B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B C18B 1.3900 . ?
C15B N2B 1.3900 . ?
N2B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C16B C459 1.456(14) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.3900 . ?
C11F H11H 0.9700 . ?
C11F H11I 0.9700 . ?
C11F C54B 1.538(12) . ?
C13F H13H 0.9700 . ?
C13F H13I 0.9700 . ?
C13F C14F 1.504(14) . ?
C13F C63B 1.597(12) . ?
C15F H15E 0.9700 . ?
C15F H15F 0.9700 . ?
C15F C16F 1.47(3) . ?
C15F C72B 1.521(13) . ?
C19B C20B 1.3900 . ?
C19B C24B 1.3900 . ?
C20B H20B 0.9300 . ?
C20B C21B 1.3900 . ?
C21B H21B 0.9300 . ?
C21B C22B 1.3900 . ?
C22B H22B 0.9300 . ?
C22B C23B 1.3900 . ?
C23B C24B 1.3900 . ?
C23B C27B 1.3900 . ?
C24B N3B 1.3900 . ?
N3B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
C25B C457 1.502(13) . ?
C26B H26B 0.9300 . ?
C26B C27B 1.3900 . ?
C20 C61B 1.485(13) . ?
C28B C29B 1.3900 . ?
C28B C33B 1.3900 . ?
C29B H29B 0.9300 . ?
C29B C30B 1.3900 . ?
C30B H30B 0.9300 . ?
C30B C31B 1.3900 . ?
C31B H31B 0.9300 . ?
C31B C32B 1.3900 . ?
C32B C33B 1.3900 . ?
C32B C36B 1.3900 . ?
C33B N4B 1.3900 . ?
N4B C34B 1.3900 . ?
C34B C35B 1.3900 . ?
C34B C190 1.528(16) . ?
C35B H35B 0.9300 . ?
C35B C36B 1.3900 . ?
C37B C38B 1.3900 . ?
C37B C42B 1.3900 . ?
C38B H38B 0.9300 . ?
C38B C39B 1.3900 . ?
C39B H39B 0.9300 . ?
C39B C40B 1.3900 . ?
C40B H40B 0.9300 . ?
C40B C41B 1.3900 . ?
C41B C42B 1.3900 . ?
C41B C45B 1.3900 . ?
C42B N5B 1.3900 . ?
N5B C43B 1.3900 . ?
C43B C44B 1.3900 . ?
C43B C450 1.459(14) . ?
C44B H44B 0.9300 . ?
C44B C45B 1.3900 . ?
C43 C70B 1.500(13) . ?
C46B C47B 1.3900 . ?
C46B C51B 1.3900 . ?
C47B H47B 0.9300 . ?
C47B C48B 1.3900 . ?
C48B H48B 0.9300 . ?
C48B C49B 1.3900 . ?
C49B H49B 0.9300 . ?
C49B C50B 1.3900 . ?
C50B C51B 1.3900 . ?
C50B C54B 1.3900 . ?
C51B N6B 1.3900 . ?
N6B C52B 1.3900 . ?
C52B C53B 1.3900 . ?
C53B H53B 0.9300 . ?
C53B C54B 1.3900 . ?
C55B C56B 1.3900 . ?
C55B C60B 1.3900 . ?
C56B H56B 0.9300 . ?
C56B C57B 1.3900 . ?
C57B H57B 0.9300 . ?
C57B C58B 1.3900 . ?
C58B H58B 0.9300 . ?
C58B C59B 1.3900 . ?
C59B C60B 1.3900 . ?
C59B C63B 1.3900 . ?
C60B N7B 1.3900 . ?
N7B C61B 1.3900 . ?
C61B C62B 1.3900 . ?
C62B H62B 0.9300 . ?
C62B C63B 1.3900 . ?
C64B C65B 1.3900 . ?
C64B C69B 1.3900 . ?
C65B H65B 0.9300 . ?
C65B C66B 1.3900 . ?
C66B H66B 0.9300 . ?
C66B C67B 1.3900 . ?
C67B H67B 0.9300 . ?
C67B C68B 1.3900 . ?
C68B C69B 1.3900 . ?
C68B C72B 1.3900 . ?
C69B N8B 1.3900 . ?
N8B C70B 1.3900 . ?
C70B C71B 1.3900 . ?
C71B H71B 0.9300 . ?
C71B C72B 1.3900 . ?
C82 C315 1.63(3) . ?
C82 O8 1.28(3) . ?
C217 C283 1.54(2) . ?
C283 H28A 0.9700 . ?
C283 H28B 0.9700 . ?
C315 H31C 0.9700 . ?
C315 H31E 0.9700 . ?
O3CA C4 1.21(3) . ?
O4CA C4 1.28(3) . ?

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
_geom_angle_publ_flag
C5K O3K C6K 118.4(17) . . ?
C1C N1K H1K 113.1 . . ?
C7K N1K H1K 113.1 . . ?
C7K N1K C1C 133.9(18) . . ?
C8K N2K H2K 116.2 . . ?
C8K N2K C10C 127.7(12) . . ?
C10C N2K H2K 116.2 . . ?
C9K N3K H3K 114.8 . . ?
C9K N3K C19C 130.4(11) . . ?
C19C N3K H3K 114.8 . . ?
C10K N4K H4K 115.6 . . ?
C10K N4K C28C 128.8(14) . . ?
C28C N4K H4K 115.6 . . ?
C11K N5K H5K 114.7 . . ?
C11K N5K C37C 130.6(13) . . ?
C37C N5K H5K 114.7 . . ?
C12K N6K H6K 118.0 . . ?
C12K N6K C46C 124.0(10) . . ?
C46C N6K H6K 118.0 . . ?
C13K N7K H7K 115.0 . . ?
C13K N7K C55C 129.9(11) . . ?
C55C N7K H7K 115.0 . . ?
C14K N8K H8K 115.7 . . ?
C14K N8K C64C 128.7(12) . . ?
C64C N8K H8K 115.7 . . ?
C3 C0AA C36C 88(2) . . ?
C2C C1C N1K 123.4(8) . . ?
C2C C1C C6C 120.0 . . ?
C6C C1C N1K 116.3(8) . . ?
C1C C2C H2C 120.0 . . ?
C3C C2C C1C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C C9C 120.0 . . ?
C6C C5C C9C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C5C C6C N1C 120.0 . . ?
N1C C6C C1C 120.0 . . ?
C7C N1C C6C 120.0 . . ?
N1C C7C C8C 120.0 . . ?
N1C C7C C8K 115.2(9) . . ?
C8C C7C C8K 124.7(9) . . ?
C7C C8C H8C 120.0 . . ?
C9C C8C C7C 120.0 . . ?
C9C C8C H8C 120.0 . . ?
C5C C9C C1G 124.3(8) . . ?
C8C C9C C5C 120.0 . . ?
C8C C9C C1G 115.7(8) . . ?
O0AA C3 O8G 108(3) . . ?
O0AA C3 C0AA 122(3) . . ?
O8G C3 C0AA 126(3) . . ?
H3GA C3G H3GB 107.7 . . ?
C4G C3G H3GA 108.8 . . ?
C4G C3G H3GB 108.8 . . ?
C18C C3G H3GA 108.8 . . ?
C18C C3G H3GB 108.8 . . ?
C18C C3G C4G 113.7(15) . . ?
O63 C4G C3G 116(2) . . ?
O64 C4G O63 120(2) . . ?
O64 C4G C3G 122(2) . . ?
C5K C4K O4AA 113(2) . . ?
O3BA C5AA C9G 113(3) . . ?
O3K C5K H5KA 104.9 . . ?
O3K C5K H5KB 104.9 . . ?
C4K C5K O3K 129(2) . . ?
C4K C5K H5KA 104.9 . . ?
C4K C5K H5KB 104.9 . . ?
H5KA C5K H5KB 105.8 . . ?
O3K C6K H6KA 109.1 . . ?
O3K C6K H6KB 109.1 . . ?
H6KA C6K H6KB 107.9 . . ?
C7K C6K O3K 112(2) . . ?
C7K C6K H6KA 109.1 . . ?
C7K C6K H6KB 109.1 . . ?
O4K C7K N1K 114(3) . . ?
O4K C7K C6K 126(2) . . ?
N1K C7K C6K 120(2) . . ?
O5K C8K N2K 125.3(17) . . ?
O5K C8K C7C 120.8(14) . . ?
N2K C8K C7C 113.8(15) . . ?
C5AA C9G H9GA 107.7 . . ?
C5AA C9G H9GB 107.7 . . ?
H9GA C9G H9GB 107.1 . . ?
C45C C9G C5AA 118.2(12) . . ?
C45C C9G H9GA 107.7 . . ?
C45C C9G H9GB 107.7 . . ?
O6K C9K N3K 122.5(15) . . ?
O6K C9K C16C 117.1(13) . . ?
N3K C9K C16C 120.3(12) . . ?
C11C C10C N2K 125.6(7) . . ?
C11C C10C C15C 120.0 . . ?
C15C C10C N2K 114.0(7) . . ?
C10C C11C H11J 120.0 . . ?
C12C C11C C10C 120.0 . . ?
C12C C11C H11J 120.0 . . ?
C11C C12C H12C 120.0 . . ?
C13C C12C C11C 120.0 . . ?
C13C C12C H12C 120.0 . . ?
C12C C13C H13J 120.0 . . ?
C12C C13C C14C 120.0 . . ?
C14C C13C H13J 120.0 . . ?
C13C C14C C15C 120.0 . . ?
C13C C14C C18C 120.0 . . ?
C15C C14C C18C 120.0 . . ?
C14C C15C C10C 120.0 . . ?
N2C C15C C10C 120.0 . . ?
N2C C15C C14C 120.0 . . ?
C15C N2C C16C 120.0 . . ?
N2C C16C C9K 112.8(8) . . ?
N2C C16C C17C 120.0 . . ?
C17C C16C C9K 127.2(8) . . ?
C16C C17C H17C 120.0 . . ?
C18C C17C C16C 120.0 . . ?
C18C C17C H17C 120.0 . . ?
C14C C18C C3G 125.0(10) . . ?
C17C C18C C3G 115.0(10) . . ?
C17C C18C C14C 120.0 . . ?
O7K C10K N4K 121(2) . . ?
O7K C10K C25C 121(2) . . ?
N4K C10K C25C 117.9(14) . . ?
H11K C11G H11L 108.0 . . ?
C54C C11G H11K 109.3 . . ?
C54C C11G H11L 109.3 . . ?
C62 C11G H11K 109.4 . . ?
C62 C11G H11L 109.3 . . ?
C62 C11G C54C 111.4(19) . . ?
O8K C11K N5K 122.1(19) . . ?
O8K C11K C34C 117.7(18) . . ?
N5K C11K C34C 119.9(16) . . ?
O9K C12K N6K 127.6(13) . . ?
O9K C12K C43C 117.6(12) . . ?
N6K C12K C43C 114.7(12) . . ?
O10K C13K N7K 123.8(16) . . ?
O10K C13K C52C 117.4(13) . . ?
N7K C13K C52C 118.8(12) . . ?
O11K C14K N8K 125(2) . . ?
O11K C14K C61C 122.5(17) . . ?
N8K C14K C61C 112.3(14) . . ?
C6AA C15G C72C 108.0(18) . . ?
O12K C15K O13K 121.8(12) . . ?
O12K C15K C70C 122.0(13) . . ?
O13K C15K C70C 116.2(12) . . ?
N3K C19C C20C 124.4(6) . . ?
N3K C19C C24C 115.2(6) . . ?
C20C C19C C24C 120.0 . . ?
C19C C20C H20C 120.0 . . ?
C19C C20C C21C 120.0 . . ?
C21C C20C H20C 120.0 . . ?
C20C C21C H21C 120.0 . . ?
C22C C21C C20C 120.0 . . ?
C22C C21C H21C 120.0 . . ?
C21C C22C H22C 120.0 . . ?
C21C C22C C23C 120.0 . . ?
C23C C22C H22C 120.0 . . ?
C22C C23C C27C 120.0 . . ?
C24C C23C C22C 120.0 . . ?
C24C C23C C27C 120.0 . . ?
C23C C24C C19C 120.0 . . ?
N3C C24C C19C 120.0 . . ?
N3C C24C C23C 120.0 . . ?
C24C N3C C25C 120.0 . . ?
N3C C25C C10K 114.3(10) . . ?
C26C C25C C10K 125.2(10) . . ?
C26C C25C N3C 120.0 . . ?
C25C C26C H26C 120.0 . . ?
C25C C26C C27C 120.0 . . ?
C27C C26C H26C 120.0 . . ?
C26C C27C C23C 120.0 . . ?
N4K C28C C29C 127.0(8) . . ?
N4K C28C C33C 111.4(8) . . ?
C29C C28C C33C 120.0 . . ?
C28C C29C H29C 120.0 . . ?
C30C C29C C28C 120.0 . . ?
C30C C29C H29C 120.0 . . ?
C29C C30C H30C 120.0 . . ?
C31C C30C C29C 120.0 . . ?
C31C C30C H30C 120.0 . . ?
C30C C31C H31F 120.0 . . ?
C30C C31C C32C 120.0 . . ?
C32C C31C H31F 120.0 . . ?
C31C C32C C36C 120.0 . . ?
C33C C32C C31C 120.0 . . ?
C33C C32C C36C 120.0 . . ?
C32C C33C C28C 120.0 . . ?
N4C C33C C28C 120.0 . . ?
N4C C33C C32C 120.0 . . ?
C33C N4C C34C 120.0 . . ?
N4C C34C C11K 113.0(10) . . ?
C35C C34C C11K 125.8(10) . . ?
C35C C34C N4C 120.0 . . ?
C34C C35C H35C 120.0 . . ?
C34C C35C C36C 120.0 . . ?
C36C C35C H35C 120.0 . . ?
C32C C36C C0AA 102.1(15) . . ?
C35C C36C C0AA 137.9(15) . . ?
C35C C36C C32C 120.0 . . ?
C38C C37C N5K 126.5(6) . . ?
C38C C37C C42C 120.0 . . ?
C42C C37C N5K 112.6(6) . . ?
C37C C38C H38C 120.0 . . ?
C37C C38C C39C 120.0 . . ?
C39C C38C H38C 120.0 . . ?
C38C C39C H39C 120.0 . . ?
C40C C39C C38C 120.0 . . ?
C40C C39C H39C 120.0 . . ?
C39C C40C H40C 120.0 . . ?
C41C C40C C39C 120.0 . . ?
C41C C40C H40C 120.0 . . ?
C40C C41C C42C 120.0 . . ?
C40C C41C C45C 120.0 . . ?
C42C C41C C45C 120.0 . . ?
C41C C42C C37C 120.0 . . ?
N5C C42C C37C 120.0 . . ?
N5C C42C C41C 120.0 . . ?
C42C N5C C43C 120.0 . . ?
N5C C43C C12K 115.6(8) . . ?
N5C C43C C44C 120.0 . . ?
C44C C43C C12K 123.9(8) . . ?
C43C C44C H44C 120.0 . . ?
C45C C44C C43C 120.0 . . ?
C45C C44C H44C 120.0 . . ?
C41C C45C C9G 124.1(10) . . ?
C44C C45C C9G 115.6(10) . . ?
C44C C45C C41C 120.0 . . ?
C47C C46C N6K 127.1(5) . . ?
C47C C46C C51C 120.0 . . ?
C51C C46C N6K 112.7(5) . . ?
C46C C47C H47C 120.0 . . ?
C48C C47C C46C 120.0 . . ?
C48C C47C H47C 120.0 . . ?
C47C C48C H48C 120.0 . . ?
C47C C48C C49C 120.0 . . ?
C49C C48C H48C 120.0 . . ?
C48C C49C H49C 120.0 . . ?
C48C C49C C50C 120.0 . . ?
C50C C49C H49C 120.0 . . ?
C49C C50C C54C 120.0 . . ?
C51C C50C C49C 120.0 . . ?
C51C C50C C54C 120.0 . . ?
C50C C51C C46C 120.0 . . ?
C50C C51C N6C 120.0 . . ?
N6C C51C C46C 120.0 . . ?
C52C N6C C51C 120.0 . . ?
N6C C52C C13K 114.4(7) . . ?
N6C C52C C53C 120.0 . . ?
C53C C52C C13K 125.5(7) . . ?
C52C C53C H53C 120.0 . . ?
C54C C53C C52C 120.0 . . ?
C54C C53C H53C 120.0 . . ?
C50C C54C C11G 122.5(11) . . ?
C53C C54C C11G 117.4(11) . . ?
C53C C54C C50C 120.0 . . ?
C56C C55C N7K 124.9(6) . . ?
C56C C55C C60C 120.0 . . ?
C60C C55C N7K 115.0(6) . . ?
C55C C56C H56C 120.0 . . ?
C57C C56C C55C 120.0 . . ?
C57C C56C H56C 120.0 . . ?
C56C C57C H57C 120.0 . . ?
C58C C57C C56C 120.0 . . ?
C58C C57C H57C 120.0 . . ?
C57C C58C H58C 120.0 . . ?
C57C C58C C59C 120.0 . . ?
C59C C58C H58C 120.0 . . ?
C58C C59C C63C 120.0 . . ?
C60C C59C C58C 120.0 . . ?
C60C C59C C63C 120.0 . . ?
C59C C60C C55C 120.0 . . ?
C59C C60C N5AA 120.0 . . ?
N5AA C60C C55C 120.0 . . ?
C60C N5AA C61C 120.0 . . ?
N5AA C61C C14K 115.1(8) . . ?
C62C C61C C14K 124.8(9) . . ?
C62C C61C N5AA 120.0 . . ?
C61C C62C H62C 120.0 . . ?
C63C C62C C61C 120.0 . . ?
C63C C62C H62C 120.0 . . ?
C59C C63C C6 120.7(16) . . ?
C62C C63C C59C 120.0 . . ?
C62C C63C C6 118.7(16) . . ?
O12G C62 O0CA 117(3) . . ?
O12G C62 C11G 133(3) . . ?
C11G C62 O0CA 108(3) . . ?
C65C C64C N8K 126.5(6) . . ?
C65C C64C C69C 120.0 . . ?
C69C C64C N8K 113.4(6) . . ?
C64C C65C H65C 120.0 . . ?
C64C C65C C66C 120.0 . . ?
C66C C65C H65C 120.0 . . ?
C65C C66C H66C 120.0 . . ?
C67C C66C C65C 120.0 . . ?
C67C C66C H66C 120.0 . . ?
C66C C67C H67C 120.0 . . ?
C66C C67C C68C 120.0 . . ?
C68C C67C H67C 120.0 . . ?
C67C C68C C72C 120.0 . . ?
C69C C68C C67C 120.0 . . ?
C69C C68C C72C 120.0 . . ?
C68C C69C C64C 120.0 . . ?
C68C C69C N8C 120.0 . . ?
N8C C69C C64C 120.0 . . ?
C69C N8C C70C 120.0 . . ?
N8C C70C C15K 115.5(8) . . ?
C71C C70C C15K 124.3(8) . . ?
C71C C70C N8C 120.0 . . ?
C70C C71C H71C 120.0 . . ?
C70C C71C C72C 120.0 . . ?
C72C C71C H71C 120.0 . . ?
C68C C72C C15G 124.0(11) . . ?
C71C C72C C15G 116.0(11) . . ?
C71C C72C C68C 120.0 . . ?
C4AA O2L C4L 127(2) . . ?
C5L O3L C6L 113.4(13) . . ?
C2L O8DA C3AA 100(2) . . ?
C1D N1L H1L 114.8 . . ?
C7L N1L H1L 114.8 . . ?
C7L N1L C1D 130.5(13) . . ?
C8L N2L H2L 115.0 . . ?
C8L N2L C10D 130.0(11) . . ?
C10D N2L H2L 115.0 . . ?
C9L N3L H3L 115.9 . . ?
C9L N3L C19D 128.1(10) . . ?
C19D N3L H3L 115.9 . . ?
C10L N4L H4L 115.8 . . ?
C10L N4L C28D 128.4(8) . . ?
C28D N4L H4L 115.8 . . ?
C11L N5L H5L 115.7 . . ?
C11L N5L C37D 128.7(9) . . ?
C37D N5L H5L 115.7 . . ?
C12L N6L H6L 115.4 . . ?
C12L N6L C46D 129.1(9) . . ?
C46D N6L H6L 115.4 . . ?
C13L N7L H7L 116.4 . . ?
C13L N7L C55D 127.2(9) . . ?
C55D N7L H7L 116.4 . . ?
C14L N8L H8L 116.0 . . ?
C14L N8L C64D 127.9(9) . . ?
C64D N8L H8L 116.0 . . ?
O16H C1AA O45 115(3) . . ?
O16H C1AA C15H 123(3) . . ?
O45 C1AA C15H 122(3) . . ?
C2D C1D N1L 123.9(6) . . ?
C2D C1D C6D 120.0 . . ?
C6D C1D N1L 115.8(6) . . ?
C1D C2D H2D 120.0 . . ?
C1D C2D C3D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C4D C5D C9D 120.0 . . ?
C6D C5D C4D 120.0 . . ?
C6D C5D C9D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
N1D C6D C1D 120.0 . . ?
N1D C6D C5D 120.0 . . ?
C6D N1D C7D 120.0 . . ?
N1D C7D C8D 120.0 . . ?
N1D C7D C8L 114.1(7) . . ?
C8D C7D C8L 125.7(7) . . ?
C7D C8D H8D 120.0 . . ?
C9D C8D C7D 120.0 . . ?
C9D C8D H8D 120.0 . . ?
C5D C9D C1H 119.9(8) . . ?
C8D C9D C5D 120.0 . . ?
C8D C9D C1H 120.0(8) . . ?
C9D C1H H1HA 107.9 . . ?
C9D C1H H1HB 107.9 . . ?
H1HA C1H H1HB 107.2 . . ?
C2H C1H C9D 117.4(13) . . ?
C2H C1H H1HA 107.9 . . ?
C2H C1H H1HB 107.9 . . ?
O59 C2H O94 119(2) . . ?
O59 C2H C1H 120.8(17) . . ?
O94 C2H C1H 120.2(19) . . ?
O8DA C2L H2LA 110.6 . . ?
O8DA C2L H2LB 110.6 . . ?
O8DA C2L C4AA 105.7(17) . . ?
H2LA C2L H2LB 108.7 . . ?
C4AA C2L H2LA 110.6 . . ?
C4AA C2L H2LB 110.6 . . ?
O8DA C3AA H3AA 109.5 . . ?
O8DA C3AA H3AB 109.5 . . ?
O8DA C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
H3HA C3H H3HB 107.0 . . ?
C4H C3H H3HA 107.6 . . ?
C4H C3H H3HB 107.6 . . ?
C4H C3H C18D 118.9(13) . . ?
C18D C3H H3HA 107.6 . . ?
C18D C3H H3HB 107.6 . . ?
O2L C4AA C2L 113(2) . . ?
O2L C4AA H4AA 109.0 . . ?
O2L C4AA H4AB 109.0 . . ?
C2L C4AA H4AA 109.0 . . ?
C2L C4AA H4AB 109.0 . . ?
H4AA C4AA H4AB 107.8 . . ?
O8CA C4H C3H 116.7(18) . . ?
O52 C4H O8CA 123.0(19) . . ?
O52 C4H C3H 120.2(19) . . ?
O2L C4L H4LA 110.8 . . ?
O2L C4L H4LB 110.8 . . ?
O2L C4L C5L 105(2) . . ?
H4LA C4L H4LB 108.8 . . ?
C5L C4L H4LA 110.8 . . ?
C5L C4L H4LB 110.8 . . ?
O3L C5L C4L 112.8(16) . . ?
O3L C5L H5LA 109.0 . . ?
O3L C5L H5LB 109.0 . . ?
C4L C5L H5LA 109.0 . . ?
C4L C5L H5LB 109.0 . . ?
H5LA C5L H5LB 107.8 . . ?
O3L C6L H6LA 109.1 . . ?
O3L C6L H6LB 109.1 . . ?
O3L C6L C7L 112.3(13) . . ?
H6LA C6L H6LB 107.9 . . ?
C7L C6L H6LA 109.1 . . ?
C7L C6L H6LB 109.1 . . ?
H7HA C7H H7HB 109.2 . . ?
C36D C7H H7HA 111.3 . . ?
C36D C7H H7HB 111.3 . . ?
C89 C7H H7HA 111.3 . . ?
C89 C7H H7HB 111.3 . . ?
C89 C7H C36D 102.3(19) . . ?
O4L C7L N1L 122.2(17) . . ?
O4L C7L C6L 119.0(16) . . ?
N1L C7L C6L 118.7(16) . . ?
O5L C8L N2L 124.7(15) . . ?
O5L C8L C7D 118.3(12) . . ?
N2L C8L C7D 116.8(13) . . ?
H9HA C9H H9HB 107.3 . . ?
C10H C9H H9HA 108.1 . . ?
C10H C9H H9HB 108.1 . . ?
C10H C9H C45D 116.6(13) . . ?
C45D C9H H9HA 108.1 . . ?
C45D C9H H9HB 108.1 . . ?
O6L C9L N3L 125.1(14) . . ?
O6L C9L C16D 117.4(11) . . ?
N3L C9L C16D 117.4(11) . . ?
C11D C10D N2L 127.4(5) . . ?
C11D C10D C15D 120.0 . . ?
C15D C10D N2L 111.3(5) . . ?
C10D C11D H11D 120.0 . . ?
C10D C11D C12D 120.0 . . ?
C12D C11D H11D 120.0 . . ?
C11D C12D H12D 120.0 . . ?
C11D C12D C13D 120.0 . . ?
C13D C12D H12D 120.0 . . ?
C12D C13D H13D 120.0 . . ?
C12D C13D C14D 120.0 . . ?
C14D C13D H13D 120.0 . . ?
C13D C14D C18D 120.0 . . ?
C15D C14D C13D 120.0 . . ?
C15D C14D C18D 120.0 . . ?
C14D C15D C10D 120.0 . . ?
C14D C15D N2D 120.0 . . ?
N2D C15D C10D 120.0 . . ?
C15D N2D C16D 120.0 . . ?
N2D C16D C9L 115.1(6) . . ?
C17D C16D C9L 124.8(6) . . ?
C17D C16D N2D 120.0 . . ?
C16D C17D H17D 120.0 . . ?
C16D C17D C18D 120.0 . . ?
C18D C17D H17D 120.0 . . ?
C14D C18D C3H 127.1(9) . . ?
C17D C18D C3H 111.5(9) . . ?
C17D C18D C14D 120.0 . . ?
O0BA C10H C9H 121(2) . . ?
O7DA C10H O0BA 123(2) . . ?
O7DA C10H C9H 116(3) . . ?
O7L C10L N4L 125.6(11) . . ?
O7L C10L C25D 118.2(11) . . ?
N4L C10L C25D 116.2(9) . . ?
H11A C11H H11B 107.6 . . ?
C12H C11H H11A 108.7 . . ?
C12H C11H H11B 108.7 . . ?
C12H C11H C54D 114.0(13) . . ?
C54D C11H H11A 108.7 . . ?
C54D C11H H11B 108.7 . . ?
O8L C11L N5L 124.6(12) . . ?
O8L C11L C34D 118.9(13) . . ?
N5L C11L C34D 116.5(11) . . ?
O2BA C12H O49 135(2) . . ?
O2BA C12H C11H 112(2) . . ?
O49 C12H C11H 111(2) . . ?
O9L C12L N6L 125.5(11) . . ?
O9L C12L C43D 118.7(11) . . ?
N6L C12L C43D 115.9(11) . . ?
H13A C13H H13B 107.1 . . ?
C14H C13H H13A 107.7 . . ?
C14H C13H H13B 107.7 . . ?
C14H C13H C63D 118.6(13) . . ?
C63D C13H H13A 107.7 . . ?
C63D C13H H13B 107.7 . . ?
O10L C13L N7L 126.2(11) . . ?
O10L C13L C52D 119.7(9) . . ?
N7L C13L C52D 114.1(11) . . ?
O3DA C14H C13H 114(2) . . ?
O55 C14H O3DA 126(2) . . ?
O55 C14H C13H 119.7(18) . . ?
O11L C14L N8L 124.1(12) . . ?
O11L C14L C61D 118.4(10) . . ?
N8L C14L C61D 117.5(10) . . ?
C1AA C15H H15A 110.2 . . ?
C1AA C15H H15B 110.2 . . ?
C1AA C15H C72D 107.8(14) . . ?
H15A C15H H15B 108.5 . . ?
C72D C15H H15A 110.2 . . ?
C72D C15H H15B 110.2 . . ?
O12L C15L O13L 121.6(13) . . ?
O12L C15L C70D 127.0(11) . . ?
O13L C15L C70D 111.4(12) . . ?
C20D C19D N3L 124.0(5) . . ?
C20D C19D C24D 120.0 . . ?
C24D C19D N3L 115.3(5) . . ?
C19D C20D H20D 120.0 . . ?
C19D C20D C21D 120.0 . . ?
C21D C20D H20D 120.0 . . ?
C20D C21D H21D 120.0 . . ?
C22D C21D C20D 120.0 . . ?
C22D C21D H21D 120.0 . . ?
C21D C22D H22D 120.0 . . ?
C21D C22D C23D 120.0 . . ?
C23D C22D H22D 120.0 . . ?
C22D C23D C27D 120.0 . . ?
C24D C23D C22D 120.0 . . ?
C24D C23D C27D 120.0 . . ?
C23D C24D C19D 120.0 . . ?
C23D C24D N3D 120.0 . . ?
N3D C24D C19D 120.0 . . ?
C24D N3D C25D 120.0 . . ?
N3D C25D C10L 115.1(6) . . ?
C26D C25D C10L 124.5(6) . . ?
C26D C25D N3D 120.0 . . ?
C25D C26D H26D 120.0 . . ?
C25D C26D C27D 120.0 . . ?
C27D C26D H26D 120.0 . . ?
C23D C27D C5H 125.6(8) . . ?
C26D C27D C5H 113.8(8) . . ?
C26D C27D C23D 120.0 . . ?
C29D C28D N4L 123.9(5) . . ?
C29D C28D C33D 120.0 . . ?
C33D C28D N4L 115.1(5) . . ?
C28D C29D H29D 120.0 . . ?
C30D C29D C28D 120.0 . . ?
C30D C29D H29D 120.0 . . ?
C29D C30D H30D 120.0 . . ?
C29D C30D C31D 120.0 . . ?
C31D C30D H30D 120.0 . . ?
C30D C31D H31D 120.0 . . ?
C30D C31D C32D 120.0 . . ?
C32D C31D H31D 120.0 . . ?
C31D C32D C36D 120.0 . . ?
C33D C32D C31D 120.0 . . ?
C33D C32D C36D 120.0 . . ?
C32D C33D C28D 120.0 . . ?
N4D C33D C28D 120.0 . . ?
N4D C33D C32D 120.0 . . ?
C33D N4D C34D 120.0 . . ?
N4D C34D C11L 115.1(7) . . ?
N4D C34D C35D 120.0 . . ?
C35D C34D C11L 124.7(7) . . ?
C34D C35D H35D 120.0 . . ?
C36D C35D C34D 120.0 . . ?
C36D C35D H35D 120.0 . . ?
C32D C36D C7H 127.3(9) . . ?
C35D C36D C7H 111.9(9) . . ?
C35D C36D C32D 120.0 . . ?
C38D C37D N5L 126.3(5) . . ?
C38D C37D C42D 120.0 . . ?
C42D C37D N5L 113.1(5) . . ?
C37D C38D H38D 120.0 . . ?
C37D C38D C39D 120.0 . . ?
C39D C38D H38D 120.0 . . ?
C38D C39D H39D 120.0 . . ?
C40D C39D C38D 120.0 . . ?
C40D C39D H39D 120.0 . . ?
C39D C40D H40D 120.0 . . ?
C39D C40D C41D 120.0 . . ?
C41D C40D H40D 120.0 . . ?
C40D C41D C42D 120.0 . . ?
C40D C41D C45D 120.0 . . ?
C42D C41D C45D 120.0 . . ?
C41D C42D C37D 120.0 . . ?
N5D C42D C37D 120.0 . . ?
N5D C42D C41D 120.0 . . ?
C42D N5D C43D 120.0 . . ?
N5D C43D C12L 113.8(7) . . ?
C44D C43D C12L 126.0(6) . . ?
C44D C43D N5D 120.0 . . ?
C43D C44D H44D 120.0 . . ?
C43D C44D C45D 120.0 . . ?
C45D C44D H44D 120.0 . . ?
C41D C45D C9H 124.3(8) . . ?
C44D C45D C9H 115.7(8) . . ?
C44D C45D C41D 120.0 . . ?
C47D C46D N6L 125.6(5) . . ?
C47D C46D C51D 120.0 . . ?
C51D C46D N6L 113.8(4) . . ?
C46D C47D H47D 120.0 . . ?
C48D C47D C46D 120.0 . . ?
C48D C47D H47D 120.0 . . ?
C47D C48D H48D 120.0 . . ?
C47D C48D C49D 120.0 . . ?
C49D C48D H48D 120.0 . . ?
C48D C49D H49D 120.0 . . ?
C48D C49D C50D 120.0 . . ?
C50D C49D H49D 120.0 . . ?
C49D C50D C51D 120.0 . . ?
C49D C50D C54D 120.0 . . ?
C51D C50D C54D 120.0 . . ?
C50D C51D C46D 120.0 . . ?
N6D C51D C46D 120.0 . . ?
N6D C51D C50D 120.0 . . ?
C52D N6D C51D 120.0 . . ?
N6D C52D C13L 115.9(6) . . ?
N6D C52D C53D 120.0 . . ?
C53D C52D C13L 123.9(6) . . ?
C52D C53D H53D 120.0 . . ?
C54D C53D C52D 120.0 . . ?
C54D C53D H53D 120.0 . . ?
C50D C54D C11H 123.6(8) . . ?
C53D C54D C11H 116.0(8) . . ?
C53D C54D C50D 120.0 . . ?
C56D C55D N7L 127.3(5) . . ?
C56D C55D C60D 120.0 . . ?
C60D C55D N7L 112.3(5) . . ?
C55D C56D H56D 120.0 . . ?
C55D C56D C57D 120.0 . . ?
C57D C56D H56D 120.0 . . ?
C56D C57D H57D 120.0 . . ?
C56D C57D C58D 120.0 . . ?
C58D C57D H57D 120.0 . . ?
C57D C58D H58D 120.0 . . ?
C59D C58D C57D 120.0 . . ?
C59D C58D H58D 120.0 . . ?
C58D C59D C60D 120.0 . . ?
C58D C59D C63D 120.0 . . ?
C60D C59D C63D 120.0 . . ?
C59D C60D C55D 120.0 . . ?
C59D C60D N7D 120.0 . . ?
N7D C60D C55D 120.0 . . ?
C61D N7D C60D 120.0 . . ?
N7D C61D C14L 114.8(6) . . ?
N7D C61D C62D 120.0 . . ?
C62D C61D C14L 125.0(6) . . ?
C61D C62D H62D 120.0 . . ?
C63D C62D C61D 120.0 . . ?
C63D C62D H62D 120.0 . . ?
C59D C63D C13H 123.7(7) . . ?
C62D C63D C13H 116.1(7) . . ?
C62D C63D C59D 120.0 . . ?
C65D C64D N8L 124.7(5) . . ?
C65D C64D C69D 120.0 . . ?
C69D C64D N8L 115.2(5) . . ?
C64D C65D H65D 120.0 . . ?
C66D C65D C64D 120.0 . . ?
C66D C65D H65D 120.0 . . ?
C65D C66D H66D 120.0 . . ?
C65D C66D C67D 120.0 . . ?
C67D C66D H66D 120.0 . . ?
C66D C67D H67D 120.0 . . ?
C68D C67D C66D 120.0 . . ?
C68D C67D H67D 120.0 . . ?
C67D C68D C69D 120.0 . . ?
C67D C68D C72D 120.0 . . ?
C69D C68D C72D 120.0 . . ?
C68D C69D C64D 120.0 . . ?
N8D C69D C64D 120.0 . . ?
N8D C69D C68D 120.0 . . ?
C69D N8D C70D 120.0 . . ?
N8D C70D C15L 114.0(7) . . ?
C71D C70D C15L 126.0(7) . . ?
C71D C70D N8D 120.0 . . ?
C70D C71D H71D 120.0 . . ?
C72D C71D C70D 120.0 . . ?
C72D C71D H71D 120.0 . . ?
C68D C72D C15H 124.8(8) . . ?
C71D C72D C15H 114.7(8) . . ?
C71D C72D C68D 120.0 . . ?
O4BA C89 O67 108(4) . . ?
O4BA C89 C7H 128(3) . . ?
C7H C89 O67 123(3) . . ?
C6I O3I C5I 123(2) . . ?
C1A N1I H1I 112.2 . . ?
C1A N1I C7I 135.7(19) . . ?
C7I N1I H1I 112.2 . . ?
C8I N2I H2I 115.7 . . ?
C8I N2I C10A 128.5(12) . . ?
C10A N2I H2I 115.7 . . ?
C9I N3I H3I 113.5 . . ?
C9I N3I C19A 133.0(9) . . ?
C19A N3I H3I 113.5 . . ?
C10I N4I H4I 115.2 . . ?
C10I N4I C28A 129.6(8) . . ?
C28A N4I H4I 115.2 . . ?
C11I N5I H5I 115.0 . . ?
C11I N5I C37A 129.9(9) . . ?
C37A N5I H5I 115.0 . . ?
C12I N6I H6I 114.9 . . ?
C12I N6I C46A 130.3(8) . . ?
C46A N6I H6I 114.9 . . ?
C13I N7I H7I 114.7 . . ?
C13I N7I C55A 130.7(9) . . ?
C55A N7I H7I 114.7 . . ?
C14I N8I H8I 117.0 . . ?
C14I N8I C64A 126.0(9) . . ?
C64A N8I H8I 117.0 . . ?
C2A C1A N1I 126.3(7) . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A N1I 113.5(7) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A C9A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A C9A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
N1A C6A C1A 120.0 . . ?
N1A C6A C5A 120.0 . . ?
C6A N1A C7A 120.0 . . ?
N1A C7A C8I 115.8(8) . . ?
C8A C7A N1A 120.0 . . ?
C8A C7A C8I 124.0(8) . . ?
C7A C8A H8A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C5A C9A C1E 124.2(9) . . ?
C8A C9A C5A 120.0 . . ?
C8A C9A C1E 115.8(9) . . ?
C9A C1E H1EA 108.7 . . ?
C9A C1E H1EB 108.7 . . ?
C9A C1E C2E 114.4(15) . . ?
H1EA C1E H1EB 107.6 . . ?
C2E C1E H1EA 108.7 . . ?
C2E C1E H1EB 108.7 . . ?
O1A C2E C1E 112(2) . . ?
O338 C2E O1A 128(2) . . ?
O338 C2E C1E 117(2) . . ?
H3EA C3E H3EB 107.6 . . ?
C4E C3E H3EA 108.6 . . ?
C4E C3E H3EB 108.6 . . ?
C4E C3E C18A 114.5(13) . . ?
C18A C3E H3EA 108.6 . . ?
C18A C3E H3EB 108.6 . . ?
O93 C4E C3E 123.2(17) . . ?
O93 C4E O13 112(2) . . ?
O13 C4E C3E 117.5(19) . . ?
O2I C4I H4IA 111.4 . . ?
O2I C4I H4IB 111.4 . . ?
O2I C4I C5I 102(2) . . ?
H4IA C4I H4IB 109.3 . . ?
C5I C4I H4IA 111.4 . . ?
C5I C4I H4IB 111.4 . . ?
H5EA C5E H5EB 107.4 . . ?
C6E C5E H5EA 108.3 . . ?
C6E C5E H5EB 108.3 . . ?
C6E C5E C27A 116.0(13) . . ?
C27A C5E H5EA 108.3 . . ?
C27A C5E H5EB 108.3 . . ?
O3I C5I C4I 123(2) . . ?
O3I C5I H5IA 106.5 . . ?
O3I C5I H5IB 106.5 . . ?
C4I C5I H5IA 106.5 . . ?
C4I C5I H5IB 106.5 . . ?
H5IA C5I H5IB 106.5 . . ?
O6AA C6E C5E 121.0(19) . . ?
O21 C6E O6AA 118(2) . . ?
O21 C6E C5E 120.1(18) . . ?
O3I C6I H6IA 107.6 . . ?
O3I C6I H6IB 107.6 . . ?
H6IA C6I H6IB 107.0 . . ?
C7I C6I O3I 119(3) . . ?
C7I C6I H6IA 107.6 . . ?
C7I C6I H6IB 107.6 . . ?
C8E C7E C36A 107.2(11) . . ?
O4I C7I N1I 111(3) . . ?
O4I C7I C6I 128(4) . . ?
C6I C7I N1I 121(3) . . ?
O5I C8I N2I 128.4(16) . . ?
O5I C8I C7A 117.6(13) . . ?
N2I C8I C7A 114.0(14) . . ?
H9EA C9E H9EB 106.8 . . ?
C11 C9E H9EA 107.1 . . ?
C11 C9E H9EB 107.1 . . ?
C11 C9E C45A 121.0(11) . . ?
C45A C9E H9EA 107.1 . . ?
C45A C9E H9EB 107.1 . . ?
O6I C9I N3I 120.2(12) . . ?
O6I C9I C16A 120.2(12) . . ?
N3I C9I C16A 119.3(10) . . ?
C11A C10A N2I 126.3(6) . . ?
C11A C10A C15A 120.0 . . ?
C15A C10A N2I 113.2(6) . . ?
C10A C11A H11C 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11C 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A H13C 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C14A C13A H13C 120.0 . . ?
C13A C14A C18A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A C18A 120.0 . . ?
C14A C15A C10A 120.0 . . ?
C14A C15A N2A 120.0 . . ?
N2A C15A C10A 120.0 . . ?
C16A N2A C15A 120.0 . . ?
N2A C16A C9I 114.7(7) . . ?
C17A C16A C9I 125.1(7) . . ?
C17A C16A N2A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C14A C18A C3E 122.3(9) . . ?
C17A C18A C3E 117.6(9) . . ?
C17A C18A C14A 120.0 . . ?
O7I C10I N4I 122.9(11) . . ?
O7I C10I C25A 120.0(11) . . ?
N4I C10I C25A 117.0(10) . . ?
C9E C11 O7BA 102.6(17) . . ?
O9BA C11 C9E 92.8(16) . . ?
O9BA C11 O7BA 160.8(17) . . ?
H11E C11E H11F 107.4 . . ?
C12E C11E H11E 108.3 . . ?
C12E C11E H11F 108.3 . . ?
C12E C11E C54A 115.8(9) . . ?
C54A C11E H11E 108.3 . . ?
C54A C11E H11F 108.3 . . ?
O8I C11I N5I 124.3(11) . . ?
O8I C11I C34A 118.3(12) . . ?
N5I C11I C34A 117.4(11) . . ?
O2DA C12E C11E 120.6(12) . . ?
O9A C12E O2DA 117.4(13) . . ?
O9A C12E C11E 121.9(12) . . ?
O9I C12I N6I 122.1(10) . . ?
O9I C12I C43A 119.8(9) . . ?
N6I C12I C43A 118.0(10) . . ?
H13E C13E H13F 108.1 . . ?
C14E C13E H13E 109.5 . . ?
C14E C13E H13F 109.5 . . ?
C63A C13E H13E 109.5 . . ?
C63A C13E H13F 109.5 . . ?
C63A C13E C14E 110.7(13) . . ?
O10I C13I N7I 124.3(11) . . ?
O10I C13I C52A 115.8(10) . . ?
N7I C13I C52A 119.9(10) . . ?
O22 C14E C13E 116(2) . . ?
O24 C14E O22 122(3) . . ?
O24 C14E C13E 120(2) . . ?
O11I C14I N8I 127.4(12) . . ?
O11I C14I C61A 116.1(11) . . ?
N8I C14I C61A 116.4(10) . . ?
H15C C15E H15D 107.9 . . ?
C72A C15E H15C 109.3 . . ?
C72A C15E H15D 109.3 . . ?
C279 C15E H15C 109.3 . . ?
C279 C15E H15D 109.3 . . ?
C279 C15E C72A 111.7(18) . . ?
O12I C15I O13I 125.2(10) . . ?
O12I C15I C70A 114.8(12) . . ?
O13I C15I C70A 120.0(10) . . ?
N3I C19A C20A 124.9(5) . . ?
N3I C19A C24A 114.9(5) . . ?
C20A C19A C24A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A C27A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A C27A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
N3A C24A C19A 120.0 . . ?
N3A C24A C23A 120.0 . . ?
C25A N3A C24A 120.0 . . ?
N3A C25A C10I 114.7(7) . . ?
N3A C25A C26A 120.0 . . ?
C26A C25A C10I 125.0(7) . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C23A C27A C5E 124.9(8) . . ?
C26A C27A C5E 115.1(8) . . ?
C26A C27A C23A 120.0 . . ?
C29A C28A N4I 124.6(5) . . ?
C29A C28A C33A 120.0 . . ?
C33A C28A N4I 115.0(5) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A C36A 120.0 . . ?
C33A C32A C36A 120.0 . . ?
C32A C33A C28A 120.0 . . ?
N4A C33A C28A 120.0 . . ?
N4A C33A C32A 120.0 . . ?
C33A N4A C34A 120.0 . . ?
N4A C34A C11I 113.5(7) . . ?
C35A C34A C11I 126.1(7) . . ?
C35A C34A N4A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C32A C36A C7E 123.4(7) . . ?
C35A C36A C7E 116.5(7) . . ?
C35A C36A C32A 120.0 . . ?
N5I C37A C38A 124.5(5) . . ?
N5I C37A C42A 114.7(5) . . ?
C38A C37A C42A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A C45A 120.0 . . ?
C42A C41A C45A 120.0 . . ?
C41A C42A C37A 120.0 . . ?
N5A C42A C37A 120.0 . . ?
N5A C42A C41A 120.0 . . ?
C42A N5A C43A 120.0 . . ?
N5A C43A C12I 114.8(6) . . ?
C44A C43A C12I 124.6(6) . . ?
C44A C43A N5A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C41A C45A C9E 126.4(7) . . ?
C44A C45A C9E 113.3(7) . . ?
C44A C45A C41A 120.0 . . ?
C47A C46A N6I 124.8(4) . . ?
C47A C46A C51A 120.0 . . ?
C51A C46A N6I 114.9(4) . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C48A C49A C50A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A C54A 120.0 . . ?
C51A C50A C54A 120.0 . . ?
C50A C51A C46A 120.0 . . ?
N6A C51A C46A 120.0 . . ?
N6A C51A C50A 120.0 . . ?
C51A N6A C52A 120.0 . . ?
N6A C52A C13I 114.4(6) . . ?
C53A C52A C13I 125.3(6) . . ?
C53A C52A N6A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C50A C54A C11E 125.5(6) . . ?
C53A C54A C11E 114.5(6) . . ?
C53A C54A C50A 120.0 . . ?
C56A C55A N7I 124.2(5) . . ?
C56A C55A C60A 120.0 . . ?
C60A C55A N7I 115.7(5) . . ?
C55A C56A H56A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C57A C58A C59A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C58A C59A C63A 120.0 . . ?
C60A C59A C58A 120.0 . . ?
C60A C59A C63A 120.0 . . ?
C59A C60A C55A 120.0 . . ?
N7A C60A C55A 120.0 . . ?
N7A C60A C59A 120.0 . . ?
C60A N7A C61A 120.0 . . ?
N7A C61A C14I 115.9(7) . . ?
N7A C61A C62A 120.0 . . ?
C62A C61A C14I 124.1(7) . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C59A C63A C13E 124.7(7) . . ?
C62A C63A C13E 115.3(7) . . ?
C62A C63A C59A 120.0 . . ?
C65A C64A N8I 125.8(4) . . ?
C65A C64A C69A 120.0 . . ?
C69A C64A N8I 114.2(4) . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C65A C66A C67A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C67A C68A C72A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C69A C68A C72A 120.0 . . ?
C68A C69A C64A 120.0 . . ?
N8A C69A C64A 120.0 . . ?
N8A C69A C68A 120.0 . . ?
C69A N8A C70A 120.0 . . ?
N8A C70A C15I 115.3(7) . . ?
C71A C70A C15I 124.5(7) . . ?
C71A C70A N8A 120.0 . . ?
C72A C71A C70A 120.0 . . ?
C68A C72A C15E 121.6(10) . . ?
C71A C72A C15E 118.2(10) . . ?
C71A C72A C68A 120.0 . . ?
O16E C279 C15E 114(3) . . ?
O19 C279 O16E 115(3) . . ?
O19 C279 C15E 131(3) . . ?
C315 O89 C283 113.0(16) . . ?
C28B N0AA H0AA 115.9 . . ?
C457 N0AA H0AA 115.9 . . ?
C457 N0AA C28B 128.3(9) . . ?
C10B N10 H10 115.4 . . ?
C189 N10 H10 115.4 . . ?
C189 N10 C10B 129.1(10) . . ?
C20 N27 H27 117.5 . . ?
C20 N27 C64B 125.0(9) . . ?
C64B N27 H27 117.5 . . ?
C1 N29 H29 114.9 . . ?
C1 N29 C55B 130.3(9) . . ?
C55B N29 H29 114.9 . . ?
C46B N32 H32 116.0 . . ?
C450 N32 H32 116.0 . . ?
C450 N32 C46B 128.0(10) . . ?
C37B N35 H35 116.9 . . ?
C190 N35 H35 116.9 . . ?
C190 N35 C37B 126.2(10) . . ?
C19B N41 H41 115.1 . . ?
C459 N41 H41 115.1 . . ?
C459 N41 C19B 129.9(9) . . ?
C1B N46 H46 117.0 . . ?
C217 N46 H46 117.0 . . ?
C217 N46 C1B 126.0(12) . . ?
O12 C1 N29 125.4(12) . . ?
O12 C1 C52B 117.2(11) . . ?
N29 C1 C52B 117.3(11) . . ?
C2B C1B N46 125.9(6) . . ?
C2B C1B C6B 120.0 . . ?
C6B C1B N46 113.7(6) . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B C9B 120.0 . . ?
C6B C5B C9B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
N1B C6B C1B 120.0 . . ?
N1B C6B C5B 120.0 . . ?
C6B N1B C7B 120.0 . . ?
N1B C7B C8B 120.0 . . ?
N1B C7B C189 115.1(8) . . ?
C8B C7B C189 124.7(8) . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C5B C9B C1F 126.5(7) . . ?
C8B C9B C5B 120.0 . . ?
C8B C9B C1F 113.3(7) . . ?
C9B C1F H1FA 109.5 . . ?
C9B C1F H1FB 109.5 . . ?
C9B C1F C2F 110.7(10) . . ?
H1FA C1F H1FB 108.1 . . ?
C2F C1F H1FA 109.5 . . ?
C2F C1F H1FB 109.5 . . ?
O43 C2F O44 125(2) . . ?
O43 C2F C1F 123.5(18) . . ?
O44 C2F C1F 110.9(18) . . ?
C4 C3F C18B 119.5(17) . . ?
O327 C7 O6 121(3) . . ?
O327 C7 C11F 138(3) . . ?
C11F C7 O6 101(2) . . ?
H7FA C7F H7FB 106.8 . . ?
C8F C7F H7FA 107.2 . . ?
C8F C7F H7FB 107.2 . . ?
C8F C7F C36B 120.6(16) . . ?
C36B C7F H7FA 107.2 . . ?
C36B C7F H7FB 107.2 . . ?
O6DA C8F C7F 119(2) . . ?
O40 C8F O6DA 118(2) . . ?
O40 C8F C7F 124(3) . . ?
C7AA C9F C45B 124.3(12) . . ?
N10 C10B C11B 126.9(6) . . ?
N10 C10B C15B 112.6(6) . . ?
C11B C10B C15B 120.0 . . ?
C10B C11B H11G 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C12B C11B H11G 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C12B C13B H13G 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13G 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B C18B 120.0 . . ?
C15B C14B C18B 120.0 . . ?
C14B C15B C10B 120.0 . . ?
C14B C15B N2B 120.0 . . ?
N2B C15B C10B 120.0 . . ?
C16B N2B C15B 120.0 . . ?
N2B C16B C17B 120.0 . . ?
N2B C16B C459 114.5(7) . . ?
C17B C16B C459 125.4(7) . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C14B C18B C3F 127.3(9) . . ?
C17B C18B C3F 112.7(9) . . ?
C17B C18B C14B 120.0 . . ?
C7 C11F H11H 105.3 . . ?
C7 C11F H11I 105.3 . . ?
C7 C11F C54B 128.0(15) . . ?
H11H C11F H11I 106.0 . . ?
C54B C11F H11H 105.3 . . ?
C54B C11F H11I 105.3 . . ?
H13H C13F H13I 107.9 . . ?
C14F C13F H13H 109.2 . . ?
C14F C13F H13I 109.2 . . ?
C14F C13F C63B 112.0(10) . . ?
C63B C13F H13H 109.2 . . ?
C63B C13F H13I 109.2 . . ?
O29 C14F O34 120.5(14) . . ?
O29 C14F C13F 124.2(17) . . ?
O34 C14F C13F 115.3(16) . . ?
H15E C15F H15F 108.4 . . ?
C16F C15F H15E 110.1 . . ?
C16F C15F H15F 110.1 . . ?
C16F C15F C72B 108.2(16) . . ?
C72B C15F H15E 110.1 . . ?
C72B C15F H15F 110.1 . . ?
O5AA C16F O87 116(3) . . ?
O5AA C16F C15F 124(3) . . ?
O87 C16F C15F 118(3) . . ?
C20B C19B N41 126.1(5) . . ?
C20B C19B C24B 120.0 . . ?
C24B C19B N41 113.0(5) . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B C27B 120.0 . . ?
C24B C23B C27B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
N3B C24B C19B 120.0 . . ?
N3B C24B C23B 120.0 . . ?
C24B N3B C25B 120.0 . . ?
N3B C25B C26B 120.0 . . ?
N3B C25B C457 114.6(7) . . ?
C26B C25B C457 124.7(7) . . ?
C25B C26B H26B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C23B C27B C5F 129.2(10) . . ?
C26B C27B C5F 110.7(10) . . ?
C26B C27B C23B 120.0 . . ?
O26 C20 N27 128.5(11) . . ?
O26 C20 C61B 115.5(11) . . ?
N27 C20 C61B 116.0(10) . . ?
C29B C28B N0AA 126.3(5) . . ?
C29B C28B C33B 120.0 . . ?
C33B C28B N0AA 113.1(5) . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C31B C32B C36B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B C36B 120.0 . . ?
C32B C33B C28B 120.0 . . ?
N4B C33B C28B 120.0 . . ?
N4B C33B C32B 120.0 . . ?
C33B N4B C34B 120.0 . . ?
N4B C34B C190 116.0(8) . . ?
C35B C34B N4B 120.0 . . ?
C35B C34B C190 123.5(8) . . ?
C34B C35B H35B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C32B C36B C7F 126.2(11) . . ?
C35B C36B C7F 112.7(12) . . ?
C35B C36B C32B 120.0 . . ?
C38B C37B N35 125.0(6) . . ?
C38B C37B C42B 120.0 . . ?
C42B C37B N35 114.4(6) . . ?
C37B C38B H38B 120.0 . . ?
C39B C38B C37B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C40B C41B C45B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C42B C41B C45B 120.0 . . ?
C41B C42B C37B 120.0 . . ?
C41B C42B N5B 120.0 . . ?
N5B C42B C37B 120.0 . . ?
C43B N5B C42B 120.0 . . ?
N5B C43B C44B 120.0 . . ?
N5B C43B C450 114.4(8) . . ?
C44B C43B C450 125.6(8) . . ?
C43B C44B H44B 120.0 . . ?
C45B C44B C43B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C41B C45B C9F 130.1(10) . . ?
C44B C45B C9F 109.8(10) . . ?
C44B C45B C41B 120.0 . . ?
O1CA C43 O7 125.8(11) . . ?
O1CA C43 C70B 126.5(10) . . ?
O7 C43 C70B 107.7(11) . . ?
C47B C46B N32 125.7(5) . . ?
C47B C46B C51B 120.0 . . ?
C51B C46B N32 113.8(5) . . ?
C46B C47B H47B 120.0 . . ?
C46B C47B C48B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C49B C48B C47B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
C50B C49B C48B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C49B C50B C51B 120.0 . . ?
C49B C50B C54B 120.0 . . ?
C51B C50B C54B 120.0 . . ?
C50B C51B C46B 120.0 . . ?
N6B C51B C46B 120.0 . . ?
N6B C51B C50B 120.0 . . ?
C52B N6B C51B 120.0 . . ?
N6B C52B C1 113.3(7) . . ?
C53B C52B C1 126.4(7) . . ?
C53B C52B N6B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C50B C54B C11F 122.4(7) . . ?
C53B C54B C11F 117.4(7) . . ?
C53B C54B C50B 120.0 . . ?
C56B C55B N29 125.9(5) . . ?
C56B C55B C60B 120.0 . . ?
C60B C55B N29 113.8(5) . . ?
C55B C56B H56B 120.0 . . ?
C55B C56B C57B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C58B C57B C56B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C57B C58B C59B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C58B C59B C60B 120.0 . . ?
C58B C59B C63B 120.0 . . ?
C60B C59B C63B 120.0 . . ?
C59B C60B C55B 120.0 . . ?
C59B C60B N7B 120.0 . . ?
N7B C60B C55B 120.0 . . ?
C61B N7B C60B 120.0 . . ?
N7B C61B C20 114.5(6) . . ?
C62B C61B C20 125.4(6) . . ?
C62B C61B N7B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C59B C63B C13F 126.5(7) . . ?
C62B C63B C13F 113.5(7) . . ?
C62B C63B C59B 120.0 . . ?
C65B C64B N27 124.6(4) . . ?
C65B C64B C69B 120.0 . . ?
C69B C64B N27 115.2(4) . . ?
C64B C65B H65B 120.0 . . ?
C64B C65B C66B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C65B C66B C67B 120.0 . . ?
C67B C66B H66B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C68B C67B C66B 120.0 . . ?
C68B C67B H67B 120.0 . . ?
C67B C68B C69B 120.0 . . ?
C67B C68B C72B 120.0 . . ?
C69B C68B C72B 120.0 . . ?
C68B C69B C64B 120.0 . . ?
N8B C69B C64B 120.0 . . ?
N8B C69B C68B 120.0 . . ?
C69B N8B C70B 120.0 . . ?
N8B C70B C43 113.5(6) . . ?
C71B C70B C43 126.5(6) . . ?
C71B C70B N8B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C72B C71B C70B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C68B C72B C15F 123.6(7) . . ?
C71B C72B C15F 116.3(7) . . ?
C71B C72B C68B 120.0 . . ?
O8 C82 C315 102(2) . . ?
O97 C189 N10 128.0(14) . . ?
O97 C189 C7B 116.8(13) . . ?
N10 C189 C7B 115.1(13) . . ?
O6BA C190 N35 126.2(15) . . ?
O6BA C190 C34B 118.6(15) . . ?
N35 C190 C34B 115.1(12) . . ?
O71 C217 N46 125.5(17) . . ?
O71 C217 C283 120.5(17) . . ?
N46 C217 C283 114.0(16) . . ?
O89 C283 C217 112.9(17) . . ?
O89 C283 H28A 109.0 . . ?
O89 C283 H28B 109.0 . . ?
C217 C283 H28A 109.0 . . ?
C217 C283 H28B 109.0 . . ?
H28A C283 H28B 107.8 . . ?
O89 C315 C82 111.1(16) . . ?
O89 C315 H31C 109.4 . . ?
O89 C315 H31E 109.4 . . ?
C82 C315 H31C 109.4 . . ?
C82 C315 H31E 109.4 . . ?
H31C C315 H31E 108.0 . . ?
O5DA C450 N32 124.5(12) . . ?
O5DA C450 C43B 119.2(12) . . ?
N32 C450 C43B 116.4(13) . . ?
O1B C457 N0AA 127.2(12) . . ?
O1B C457 C25B 117.8(12) . . ?
N0AA C457 C25B 115.0(11) . . ?
O31 C459 N41 123.1(12) . . ?
O31 C459 C16B 120.2(11) . . ?
N41 C459 C16B 116.7(11) . . ?
O3CA C4 C3F 134(3) . . ?
O3CA C4 O4CA 109(3) . . ?
O4CA C4 C3F 107(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3BA C5AA C9G C45C 108(2) . . . . ?
O3K C6K C7K O4K 176.1(19) . . . . ?
O3K C6K C7K N1K -2(3) . . . . ?
O6K C9K C16C N2C -164.5(8) . . . . ?
O6K C9K C16C C17C 17.3(13) . . . . ?
O7K C10K C25C N3C -169.3(11) . . . . ?
O7K C10K C25C C26C 18.8(17) . . . . ?
O8K C11K C34C N4C -169.1(9) . . . . ?
O8K C11K C34C C35C 23.5(15) . . . . ?
O9K C12K C43C N5C -169.8(9) . . . . ?
O9K C12K C43C C44C 18.0(14) . . . . ?
O10K C13K C52C N6C -165.0(8) . . . . ?
O10K C13K C52C C53C 18.9(13) . . . . ?
O11K C14K C61C N5AA -167.7(11) . . . . ?
O11K C14K C61C C62C 8.6(17) . . . . ?
O12K C15K C70C N8C -175.5(9) . . . . ?
O12K C15K C70C C71C 9.3(14) . . . . ?
O13K C15K C70C N8C 2.9(11) . . . . ?
O13K C15K C70C C71C -172.3(6) . . . . ?
N1K C1C C2C C3C 173.3(9) . . . . ?
N1K C1C C6C C5C -173.7(8) . . . . ?
N1K C1C C6C N1C 6.3(8) . . . . ?
N2K C10C C11C C12C 172.8(7) . . . . ?
N2K C10C C15C C14C -173.6(6) . . . . ?
N2K C10C C15C N2C 6.4(6) . . . . ?
N3K C9K C16C N2C 15.2(11) . . . . ?
N3K C9K C16C C17C -163.0(7) . . . . ?
N3K C19C C20C C21C 172.0(8) . . . . ?
N3K C19C C24C C23C -172.7(7) . . . . ?
N3K C19C C24C N3C 7.3(7) . . . . ?
N4K C10K C25C N3C 6.7(15) . . . . ?
N4K C10K C25C C26C -165.2(9) . . . . ?
N4K C28C C29C C30C 164.0(9) . . . . ?
N4K C28C C33C C32C -166.3(7) . . . . ?
N4K C28C C33C N4C 13.7(7) . . . . ?
N5K C11K C34C N4C 5.0(13) . . . . ?
N5K C11K C34C C35C -162.4(8) . . . . ?
N5K C37C C38C C39C 168.0(7) . . . . ?
N5K C37C C42C C41C -169.6(6) . . . . ?
N5K C37C C42C N5C 10.4(6) . . . . ?
N6K C12K C43C N5C 11.9(11) . . . . ?
N6K C12K C43C C44C -160.3(7) . . . . ?
N6K C46C C47C C48C 174.4(7) . . . . ?
N6K C46C C51C C50C -175.1(6) . . . . ?
N6K C46C C51C N6C 4.9(6) . . . . ?
N7K C13K C52C N6C 14.5(11) . . . . ?
N7K C13K C52C C53C -161.7(7) . . . . ?
N7K C55C C56C C57C 176.9(7) . . . . ?
N7K C55C C60C C59C -177.2(6) . . . . ?
N7K C55C C60C N5AA 2.8(6) . . . . ?
N8K C14K C61C N5AA 17.1(13) . . . . ?
N8K C14K C61C C62C -166.6(7) . . . . ?
N8K C64C C65C C66C 175.7(7) . . . . ?
N8K C64C C69C C68C -176.3(6) . . . . ?
N8K C64C C69C N8C 3.7(6) . . . . ?
C1C N1K C7K O4K 3(3) . . . . ?
C1C N1K C7K C6K -178.8(16) . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C1C C6C N1C C7C 180.0 . . . . ?
C2C C1C C6C C5C 0.0 . . . . ?
C2C C1C C6C N1C 180.0 . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C3C C4C C5C C9C 180.0 . . . . ?
C4C C5C C6C C1C 0.0 . . . . ?
C4C C5C C6C N1C 180.0 . . . . ?
C4C C5C C9C C8C 180.0 . . . . ?
C4C C5C C9C C1G -0.1(8) . . . . ?
C5C C6C N1C C7C 0.0 . . . . ?
C6C C1C C2C C3C 0.0 . . . . ?
C6C C5C C9C C8C 0.0 . . . . ?
C6C C5C C9C C1G 179.9(8) . . . . ?
C6C N1C C7C C8C 0.0 . . . . ?
C6C N1C C7C C8K -178.6(8) . . . . ?
N1C C7C C8C C9C 0.0 . . . . ?
N1C C7C C8K O5K -164.1(10) . . . . ?
N1C C7C C8K N2K 19.2(12) . . . . ?
C7C C8C C9C C5C 0.0 . . . . ?
C7C C8C C9C C1G -179.9(7) . . . . ?
C8C C7C C8K O5K 17.4(17) . . . . ?
C8C C7C C8K N2K -159.4(8) . . . . ?
C9C C5C C6C C1C 180.0 . . . . ?
C9C C5C C6C N1C 0.0 . . . . ?
C3 C0AA C36C C32C -176.1(14) . . . . ?
C3 C0AA C36C C35C 4(3) . . . . ?
C4G C3G C18C C14C 88(2) . . . . ?
C4G C3G C18C C17C -91.9(19) . . . . ?
C5AA C9G C45C C41C 98(2) . . . . ?
C5AA C9G C45C C44C -76(2) . . . . ?
C5K O3K C6K C7K 157.7(19) . . . . ?
C6K O3K C5K C4K 60(3) . . . . ?
C7K N1K C1C C2C 11(2) . . . . ?
C7K N1K C1C C6C -175.6(16) . . . . ?
C8K N2K C10C C11C 8.8(13) . . . . ?
C8K N2K C10C C15C -178.1(9) . . . . ?
C8K C7C C8C C9C 178.5(9) . . . . ?
C9K N3K C19C C20C 5.6(13) . . . . ?
C9K N3K C19C C24C 177.9(9) . . . . ?
C9K C16C C17C C18C 178.1(8) . . . . ?
C10C N2K C8K O5K 7(2) . . . . ?
C10C N2K C8K C7C -176.5(8) . . . . ?
C10C C11C C12C C13C 0.0 . . . . ?
C10C C15C N2C C16C 180.0 . . . . ?
C11C C10C C15C C14C 0.0 . . . . ?
C11C C10C C15C N2C 180.0 . . . . ?
C11C C12C C13C C14C 0.0 . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C12C C13C C14C C18C 180.0 . . . . ?
C13C C14C C15C C10C 0.0 . . . . ?
C13C C14C C15C N2C 180.0 . . . . ?
C13C C14C C18C C3G 0.1(9) . . . . ?
C13C C14C C18C C17C 180.0 . . . . ?
C14C C15C N2C C16C 0.0 . . . . ?
C15C C10C C11C C12C 0.0 . . . . ?
C15C C14C C18C C3G -179.9(9) . . . . ?
C15C C14C C18C C17C 0.0 . . . . ?
C15C N2C C16C C9K -178.3(6) . . . . ?
C15C N2C C16C C17C 0.0 . . . . ?
N2C C16C C17C C18C 0.0 . . . . ?
C16C C17C C18C C3G 179.9(8) . . . . ?
C16C C17C C18C C14C 0.0 . . . . ?
C18C C3G C4G O63 45(3) . . . . ?
C18C C3G C4G O64 -152(3) . . . . ?
C18C C14C C15C C10C 180.0 . . . . ?
C18C C14C C15C N2C 0.0 . . . . ?
C10K N4K C28C C29C 11.7(16) . . . . ?
C10K N4K C28C C33C 176.9(11) . . . . ?
C10K C25C C26C C27C 171.5(9) . . . . ?
C11K N5K C37C C38C 9.7(14) . . . . ?
C11K N5K C37C C42C 178.5(10) . . . . ?
C11K C34C C35C C36C 166.6(9) . . . . ?
C12K N6K C46C C47C 8.7(12) . . . . ?
C12K N6K C46C C51C -176.6(8) . . . . ?
C12K C43C C44C C45C 171.9(7) . . . . ?
C13K N7K C55C C56C 11.2(13) . . . . ?
C13K N7K C55C C60C -171.8(9) . . . . ?
C13K C52C C53C C54C 176.0(7) . . . . ?
C14K N8K C64C C65C 10.2(14) . . . . ?
C14K N8K C64C C69C -173.8(10) . . . . ?
C14K C61C C62C C63C -176.1(9) . . . . ?
C15K C70C C71C C72C 175.0(7) . . . . ?
C19C N3K C9K O6K 6.5(18) . . . . ?
C19C N3K C9K C16C -173.1(9) . . . . ?
C19C C20C C21C C22C 0.0 . . . . ?
C19C C24C N3C C25C 180.0 . . . . ?
C20C C19C C24C C23C 0.0 . . . . ?
C20C C19C C24C N3C 180.0 . . . . ?
C20C C21C C22C C23C 0.0 . . . . ?
C21C C22C C23C C24C 0.0 . . . . ?
C21C C22C C23C C27C 180.0 . . . . ?
C22C C23C C24C C19C 0.0 . . . . ?
C22C C23C C24C N3C 180.0 . . . . ?
C22C C23C C27C C26C 180.0 . . . . ?
C23C C24C N3C C25C 0.0 . . . . ?
C24C C19C C20C C21C 0.0 . . . . ?
C24C C23C C27C C26C 0.0 . . . . ?
C24C N3C C25C C10K -172.4(8) . . . . ?
C24C N3C C25C C26C 0.0 . . . . ?
N3C C25C C26C C27C 0.0 . . . . ?
C25C C26C C27C C23C 0.0 . . . . ?
C27C C23C C24C C19C 180.0 . . . . ?
C27C C23C C24C N3C 0.0 . . . . ?
C28C N4K C10K O7K 1(2) . . . . ?
C28C N4K C10K C25C -174.9(10) . . . . ?
C28C C29C C30C C31C 0.0 . . . . ?
C28C C33C N4C C34C 180.0 . . . . ?
C29C C28C C33C C32C 0.0 . . . . ?
C29C C28C C33C N4C 180.0 . . . . ?
C29C C30C C31C C32C 0.0 . . . . ?
C30C C31C C32C C33C 0.0 . . . . ?
C30C C31C C32C C36C 180.0 . . . . ?
C31C C32C C33C C28C 0.0 . . . . ?
C31C C32C C33C N4C 180.0 . . . . ?
C31C C32C C36C C0AA -0.1(12) . . . . ?
C31C C32C C36C C35C 180.0 . . . . ?
C32C C33C N4C C34C 0.0 . . . . ?
C33C C28C C29C C30C 0.0 . . . . ?
C33C C32C C36C C0AA 179.9(12) . . . . ?
C33C C32C C36C C35C 0.0 . . . . ?
C33C N4C C34C C11K -168.2(7) . . . . ?
C33C N4C C34C C35C 0.0 . . . . ?
N4C C34C C35C C36C 0.0 . . . . ?
C34C C35C C36C C0AA -179.8(17) . . . . ?
C34C C35C C36C C32C 0.0 . . . . ?
C36C C0AA C3 O0AA -90(3) . . . . ?
C36C C0AA C3 O8G 114(3) . . . . ?
C36C C32C C33C C28C 180.0 . . . . ?
C36C C32C C33C N4C 0.0 . . . . ?
C37C N5K C11K O8K -2(2) . . . . ?
C37C N5K C11K C34C -175.7(9) . . . . ?
C37C C38C C39C C40C 0.0 . . . . ?
C37C C42C N5C C43C 180.0 . . . . ?
C38C C37C C42C C41C 0.0 . . . . ?
C38C C37C C42C N5C 180.0 . . . . ?
C38C C39C C40C C41C 0.0 . . . . ?
C39C C40C C41C C42C 0.0 . . . . ?
C39C C40C C41C C45C 180.0 . . . . ?
C40C C41C C42C C37C 0.0 . . . . ?
C40C C41C C42C N5C 180.0 . . . . ?
C40C C41C C45C C9G 5.9(9) . . . . ?
C40C C41C C45C C44C 180.0 . . . . ?
C41C C42C N5C C43C 0.0 . . . . ?
C42C C37C C38C C39C 0.0 . . . . ?
C42C C41C C45C C9G -174.1(9) . . . . ?
C42C C41C C45C C44C 0.0 . . . . ?
C42C N5C C43C C12K -172.5(7) . . . . ?
C42C N5C C43C C44C 0.0 . . . . ?
N5C C43C C44C C45C 0.0 . . . . ?
C43C C44C C45C C9G 174.6(9) . . . . ?
C43C C44C C45C C41C 0.0 . . . . ?
C45C C41C C42C C37C 180.0 . . . . ?
C45C C41C C42C N5C 0.0 . . . . ?
C46C N6K C12K O9K 2.8(19) . . . . ?
C46C N6K C12K C43C -179.2(8) . . . . ?
C46C C47C C48C C49C 0.0 . . . . ?
C46C C51C N6C C52C 180.0 . . . . ?
C47C C46C C51C C50C 0.0 . . . . ?
C47C C46C C51C N6C 180.0 . . . . ?
C47C C48C C49C C50C 0.0 . . . . ?
C48C C49C C50C C51C 0.0 . . . . ?
C48C C49C C50C C54C 180.0 . . . . ?
C49C C50C C51C C46C 0.0 . . . . ?
C49C C50C C51C N6C 180.0 . . . . ?
C49C C50C C54C C11G -4.0(11) . . . . ?
C49C C50C C54C C53C 180.0 . . . . ?
C50C C51C N6C C52C 0.0 . . . . ?
C51C C46C C47C C48C 0.0 . . . . ?
C51C C50C C54C C11G 176.0(11) . . . . ?
C51C C50C C54C C53C 0.0 . . . . ?
C51C N6C C52C C13K -176.4(6) . . . . ?
C51C N6C C52C C53C 0.0 . . . . ?
N6C C52C C53C C54C 0.0 . . . . ?
C52C C53C C54C C11G -176.2(11) . . . . ?
C52C C53C C54C C50C 0.0 . . . . ?
C54C C11G C62 O0CA -172(3) . . . . ?
C54C C11G C62 O12G -9(7) . . . . ?
C54C C50C C51C C46C 180.0 . . . . ?
C54C C50C C51C N6C 0.0 . . . . ?
C55C N7K C13K O10K 6.1(18) . . . . ?
C55C N7K C13K C52C -173.3(8) . . . . ?
C55C C56C C57C C58C 0.0 . . . . ?
C55C C60C N5AA C61C 180.0 . . . . ?
C56C C55C C60C C59C 0.0 . . . . ?
C56C C55C C60C N5AA 180.0 . . . . ?
C56C C57C C58C C59C 0.0 . . . . ?
C57C C58C C59C C60C 0.0 . . . . ?
C57C C58C C59C C63C 180.0 . . . . ?
C58C C59C C60C C55C 0.0 . . . . ?
C58C C59C C60C N5AA 180.0 . . . . ?
C58C C59C C63C C62C 180.0 . . . . ?
C58C C59C C63C C6 -9.2(10) . . . . ?
C59C C60C N5AA C61C 0.0 . . . . ?
C60C C55C C56C C57C 0.0 . . . . ?
C60C C59C C63C C62C 0.0 . . . . ?
C60C C59C C63C C6 170.8(10) . . . . ?
C60C N5AA C61C C14K 176.5(8) . . . . ?
C60C N5AA C61C C62C 0.0 . . . . ?
N5AA C61C C62C C63C 0.0 . . . . ?
C61C C62C C63C C59C 0.0 . . . . ?
C61C C62C C63C C6 -171.0(9) . . . . ?
C63C C59C C60C C55C 180.0 . . . . ?
C63C C59C C60C N5AA 0.0 . . . . ?
C62 C11G C54C C50C 78(3) . . . . ?
C62 C11G C54C C53C -106(2) . . . . ?
C64C N8K C14K O11K 9(2) . . . . ?
C64C N8K C14K C61C -175.9(9) . . . . ?
C64C C65C C66C C67C 0.0 . . . . ?
C64C C69C N8C C70C 180.0 . . . . ?
C65C C64C C69C C68C 0.0 . . . . ?
C65C C64C C69C N8C 180.0 . . . . ?
C65C C66C C67C C68C 0.0 . . . . ?
C66C C67C C68C C69C 0.0 . . . . ?
C66C C67C C68C C72C 180.0 . . . . ?
C67C C68C C69C C64C 0.0 . . . . ?
C67C C68C C69C N8C 180.0 . . . . ?
C67C C68C C72C C15G -1.9(13) . . . . ?
C67C C68C C72C C71C 180.0 . . . . ?
C68C C69C N8C C70C 0.0 . . . . ?
C69C C64C C65C C66C 0.0 . . . . ?
C69C C68C C72C C15G 178.1(13) . . . . ?
C69C C68C C72C C71C 0.0 . . . . ?
C69C N8C C70C C15K -175.4(7) . . . . ?
C69C N8C C70C C71C 0.0 . . . . ?
N8C C70C C71C C72C 0.0 . . . . ?
C70C C71C C72C C15G -178.3(12) . . . . ?
C70C C71C C72C C68C 0.0 . . . . ?
C72C C68C C69C C64C 180.0 . . . . ?
C72C C68C C69C N8C 0.0 . . . . ?
O2L C4L C5L O3L 69(2) . . . . ?
O3L C6L C7L O4L 177.9(12) . . . . ?
O3L C6L C7L N1L -5.4(17) . . . . ?
O6L C9L C16D N2D -168.8(8) . . . . ?
O6L C9L C16D C17D 14.6(13) . . . . ?
O7L C10L C25D N3D -171.3(7) . . . . ?
O7L C10L C25D C26D 15.6(11) . . . . ?
O8DA C2L C4AA O2L -179.9(18) . . . . ?
O8L C11L C34D N4D -168.0(8) . . . . ?
O8L C11L C34D C35D 17.8(14) . . . . ?
O9L C12L C43D N5D -164.8(7) . . . . ?
O9L C12L C43D C44D 20.2(12) . . . . ?
O10L C13L C52D N6D -169.4(8) . . . . ?
O10L C13L C52D C53D 16.4(12) . . . . ?
O11L C14L C61D N7D -166.5(7) . . . . ?
O11L C14L C61D C62D 18.6(12) . . . . ?
O12L C15L C70D N8D 7.8(14) . . . . ?
O12L C15L C70D C71D -173.8(9) . . . . ?
O13L C15L C70D N8D -172.0(6) . . . . ?
O13L C15L C70D C71D 6.4(11) . . . . ?
O16H C1AA C15H C72D 101(2) . . . . ?
O45 C1AA C15H C72D -82(3) . . . . ?
N1L C1D C2D C3D 174.2(6) . . . . ?
N1L C1D C6D C5D -174.7(6) . . . . ?
N1L C1D C6D N1D 5.3(6) . . . . ?
N2L C10D C11D C12D 165.6(7) . . . . ?
N2L C10D C15D C14D -167.8(6) . . . . ?
N2L C10D C15D N2D 12.2(6) . . . . ?
N3L C9L C16D N2D 13.4(11) . . . . ?
N3L C9L C16D C17D -163.1(7) . . . . ?
N3L C19D C20D C21D 170.1(6) . . . . ?
N3L C19D C24D C23D -171.0(6) . . . . ?
N3L C19D C24D N3D 9.0(6) . . . . ?
N4L C10L C25D N3D 8.5(9) . . . . ?
N4L C10L C25D C26D -164.7(6) . . . . ?
N4L C28D C29D C30D 168.2(6) . . . . ?
N4L C28D C33D C32D -169.2(6) . . . . ?
N4L C28D C33D N4D 10.8(6) . . . . ?
N5L C11L C34D N4D 12.7(11) . . . . ?
N5L C11L C34D C35D -161.5(7) . . . . ?
N5L C37D C38D C39D 170.8(6) . . . . ?
N5L C37D C42D C41D -171.9(5) . . . . ?
N5L C37D C42D N5D 8.1(5) . . . . ?
N6L C12L C43D N5D 15.5(9) . . . . ?
N6L C12L C43D C44D -159.6(6) . . . . ?
N6L C46D C47D C48D 171.0(6) . . . . ?
N6L C46D C51D C50D -172.0(5) . . . . ?
N6L C46D C51D N6D 8.0(5) . . . . ?
N7L C13L C52D N6D 10.5(10) . . . . ?
N7L C13L C52D C53D -163.7(6) . . . . ?
N7L C55D C56D C57D 171.4(6) . . . . ?
N7L C55D C60D C59D -172.6(5) . . . . ?
N7L C55D C60D N7D 7.4(5) . . . . ?
N8L C14L C61D N7D 12.6(10) . . . . ?
N8L C14L C61D C62D -162.4(6) . . . . ?
N8L C64D C65D C66D 176.4(6) . . . . ?
N8L C64D C69D C68D -176.7(5) . . . . ?
N8L C64D C69D N8D 3.3(5) . . . . ?
C1AA C15H C72D C68D 92.0(19) . . . . ?
C1AA C15H C72D C71D -96.6(18) . . . . ?
C1D N1L C7L O4L -1(2) . . . . ?
C1D N1L C7L C6L -177.8(10) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C1D C6D N1D C7D 180.0 . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
C2D C1D C6D N1D 180.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C3D C4D C5D C9D 180.0 . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
C4D C5D C6D N1D 180.0 . . . . ?
C4D C5D C9D C8D 180.0 . . . . ?
C4D C5D C9D C1H -2.7(8) . . . . ?
C5D C6D N1D C7D 0.0 . . . . ?
C5D C9D C1H C2H -160.4(11) . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
C6D C5D C9D C8D 0.0 . . . . ?
C6D C5D C9D C1H 177.3(8) . . . . ?
C6D N1D C7D C8D 0.0 . . . . ?
C6D N1D C7D C8L -176.0(6) . . . . ?
N1D C7D C8D C9D 0.0 . . . . ?
N1D C7D C8L O5L -163.6(8) . . . . ?
N1D C7D C8L N2L 21.1(11) . . . . ?
C7D C8D C9D C5D 0.0 . . . . ?
C7D C8D C9D C1H -177.3(8) . . . . ?
C8D C7D C8L O5L 20.7(13) . . . . ?
C8D C7D C8L N2L -154.6(7) . . . . ?
C8D C9D C1H C2H 16.9(16) . . . . ?
C9D C5D C6D C1D 180.0 . . . . ?
C9D C5D C6D N1D 0.0 . . . . ?
C9D C1H C2H O59 -60(2) . . . . ?
C9D C1H C2H O94 122.6(15) . . . . ?
C3AA O8DA C2L C4AA 175.4(16) . . . . ?
C4AA O2L C4L C5L -109(3) . . . . ?
C4H C3H C18D C14D 126.2(17) . . . . ?
C4H C3H C18D C17D -40(2) . . . . ?
C4L O2L C4AA C2L -90(3) . . . . ?
C5L O3L C6L C7L 158.4(13) . . . . ?
C6L O3L C5L C4L -169.8(14) . . . . ?
C7L N1L C1D C2D 14.6(14) . . . . ?
C7L N1L C1D C6D -170.9(10) . . . . ?
C8L N2L C10D C11D 7.7(13) . . . . ?
C8L N2L C10D C15D 174.3(9) . . . . ?
C8L C7D C8D C9D 175.5(7) . . . . ?
C9L N3L C19D C20D 4.6(12) . . . . ?
C9L N3L C19D C24D 175.2(8) . . . . ?
C9L C16D C17D C18D 176.4(7) . . . . ?
C10D N2L C8L O5L 6.9(18) . . . . ?
C10D N2L C8L C7D -178.2(8) . . . . ?
C10D C11D C12D C13D 0.0 . . . . ?
C10D C15D N2D C16D 180.0 . . . . ?
C11D C10D C15D C14D 0.0 . . . . ?
C11D C10D C15D N2D 180.0 . . . . ?
C11D C12D C13D C14D 0.0 . . . . ?
C12D C13D C14D C15D 0.0 . . . . ?
C12D C13D C14D C18D 180.0 . . . . ?
C13D C14D C15D C10D 0.0 . . . . ?
C13D C14D C15D N2D 180.0 . . . . ?
C13D C14D C18D C3H 15.1(10) . . . . ?
C13D C14D C18D C17D 180.0 . . . . ?
C14D C15D N2D C16D 0.0 . . . . ?
C15D C10D C11D C12D 0.0 . . . . ?
C15D C14D C18D C3H -164.9(10) . . . . ?
C15D C14D C18D C17D 0.0 . . . . ?
C15D N2D C16D C9L -176.7(6) . . . . ?
C15D N2D C16D C17D 0.0 . . . . ?
N2D C16D C17D C18D 0.0 . . . . ?
C16D C17D C18D C3H 167.1(8) . . . . ?
C16D C17D C18D C14D 0.0 . . . . ?
C18D C3H C4H O8CA -44(3) . . . . ?
C18D C3H C4H O52 137.7(18) . . . . ?
C18D C14D C15D C10D 180.0 . . . . ?
C18D C14D C15D N2D 0.0 . . . . ?
C10H C9H C45D C41D -176.1(15) . . . . ?
C10H C9H C45D C44D 5.3(19) . . . . ?
C10L N4L C28D C29D 11.7(11) . . . . ?
C10L N4L C28D C33D -179.7(7) . . . . ?
C10L C25D C26D C27D 172.8(6) . . . . ?
C11L N5L C37D C38D 6.7(12) . . . . ?
C11L N5L C37D C42D 178.0(8) . . . . ?
C11L C34D C35D C36D 173.9(7) . . . . ?
C12H C11H C54D C50D 174.5(13) . . . . ?
C12H C11H C54D C53D 1.6(19) . . . . ?
C12L N6L C46D C47D 6.9(11) . . . . ?
C12L N6L C46D C51D 178.4(7) . . . . ?
C12L C43D C44D C45D 174.8(6) . . . . ?
C13L N7L C55D C56D 14.9(11) . . . . ?
C13L N7L C55D C60D -173.1(8) . . . . ?
C13L C52D C53D C54D 174.0(6) . . . . ?
C14H C13H C63D C59D 173.1(14) . . . . ?
C14H C13H C63D C62D -2.5(18) . . . . ?
C14L N8L C64D C65D 7.5(11) . . . . ?
C14L N8L C64D C69D -176.0(7) . . . . ?
C14L C61D C62D C63D 174.7(6) . . . . ?
C15L C70D C71D C72D -178.3(7) . . . . ?
C19D N3L C9L O6L 6.2(17) . . . . ?
C19D N3L C9L C16D -176.3(7) . . . . ?
C19D C20D C21D C22D 0.0 . . . . ?
C19D C24D N3D C25D 180.0 . . . . ?
C20D C19D C24D C23D 0.0 . . . . ?
C20D C19D C24D N3D 180.0 . . . . ?
C20D C21D C22D C23D 0.0 . . . . ?
C21D C22D C23D C24D 0.0 . . . . ?
C21D C22D C23D C27D 180.0 . . . . ?
C22D C23D C24D C19D 0.0 . . . . ?
C22D C23D C24D N3D 180.0 . . . . ?
C22D C23D C27D C5H 9.7(11) . . . . ?
C22D C23D C27D C26D 180.0 . . . . ?
C23D C24D N3D C25D 0.0 . . . . ?
C24D C19D C20D C21D 0.0 . . . . ?
C24D C23D C27D C5H -170.3(11) . . . . ?
C24D C23D C27D C26D 0.0 . . . . ?
C24D N3D C25D C10L -173.5(5) . . . . ?
C24D N3D C25D C26D 0.0 . . . . ?
N3D C25D C26D C27D 0.0 . . . . ?
C25D C26D C27D C5H 171.4(9) . . . . ?
C25D C26D C27D C23D 0.0 . . . . ?
C27D C23D C24D C19D 180.0 . . . . ?
C27D C23D C24D N3D 0.0 . . . . ?
C28D N4L C10L O7L 2.9(15) . . . . ?
C28D N4L C10L C25D -176.8(7) . . . . ?
C28D C29D C30D C31D 0.0 . . . . ?
C28D C33D N4D C34D 180.0 . . . . ?
C29D C28D C33D C32D 0.0 . . . . ?
C29D C28D C33D N4D 180.0 . . . . ?
C29D C30D C31D C32D 0.0 . . . . ?
C30D C31D C32D C33D 0.0 . . . . ?
C30D C31D C32D C36D 180.0 . . . . ?
C31D C32D C33D C28D 0.0 . . . . ?
C31D C32D C33D N4D 180.0 . . . . ?
C31D C32D C36D C7H 11.2(14) . . . . ?
C31D C32D C36D C35D 180.0 . . . . ?
C32D C33D N4D C34D 0.0 . . . . ?
C33D C28D C29D C30D 0.0 . . . . ?
C33D C32D C36D C7H -168.8(14) . . . . ?
C33D C32D C36D C35D 0.0 . . . . ?
C33D N4D C34D C11L -174.5(6) . . . . ?
C33D N4D C34D C35D 0.0 . . . . ?
N4D C34D C35D C36D 0.0 . . . . ?
C34D C35D C36D C7H 170.4(12) . . . . ?
C34D C35D C36D C32D 0.0 . . . . ?
C36D C7H C89 O4BA -83(3) . . . . ?
C36D C7H C89 O67 89(3) . . . . ?
C36D C32D C33D C28D 180.0 . . . . ?
C36D C32D C33D N4D 0.0 . . . . ?
C37D N5L C11L O8L 4.1(18) . . . . ?
C37D N5L C11L C34D -176.6(7) . . . . ?
C37D C38D C39D C40D 0.0 . . . . ?
C37D C42D N5D C43D 180.0 . . . . ?
C38D C37D C42D C41D 0.0 . . . . ?
C38D C37D C42D N5D 180.0 . . . . ?
C38D C39D C40D C41D 0.0 . . . . ?
C39D C40D C41D C42D 0.0 . . . . ?
C39D C40D C41D C45D 180.0 . . . . ?
C40D C41D C42D C37D 0.0 . . . . ?
C40D C41D C42D N5D 180.0 . . . . ?
C40D C41D C45D C9H 1.5(8) . . . . ?
C40D C41D C45D C44D 180.0 . . . . ?
C41D C42D N5D C43D 0.0 . . . . ?
C42D C37D C38D C39D 0.0 . . . . ?
C42D C41D C45D C9H -178.5(8) . . . . ?
C42D C41D C45D C44D 0.0 . . . . ?
C42D N5D C43D C12L -175.4(5) . . . . ?
C42D N5D C43D C44D 0.0 . . . . ?
N5D C43D C44D C45D 0.0 . . . . ?
C43D C44D C45D C9H 178.7(7) . . . . ?
C43D C44D C45D C41D 0.0 . . . . ?
C45D C9H C10H O0BA 84(2) . . . . ?
C45D C9H C10H O7DA -100.9(17) . . . . ?
C45D C41D C42D C37D 180.0 . . . . ?
C45D C41D C42D N5D 0.0 . . . . ?
C46D N6L C12L O9L 2.8(16) . . . . ?
C46D N6L C12L C43D -177.5(7) . . . . ?
C46D C47D C48D C49D 0.0 . . . . ?
C46D C51D N6D C52D 180.0 . . . . ?
C47D C46D C51D C50D 0.0 . . . . ?
C47D C46D C51D N6D 180.0 . . . . ?
C47D C48D C49D C50D 0.0 . . . . ?
C48D C49D C50D C51D 0.0 . . . . ?
C48D C49D C50D C54D 180.0 . . . . ?
C49D C50D C51D C46D 0.0 . . . . ?
C49D C50D C51D N6D 180.0 . . . . ?
C49D C50D C54D C11H 7.4(10) . . . . ?
C49D C50D C54D C53D 180.0 . . . . ?
C50D C51D N6D C52D 0.0 . . . . ?
C51D C46D C47D C48D 0.0 . . . . ?
C51D C50D C54D C11H -172.6(10) . . . . ?
C51D C50D C54D C53D 0.0 . . . . ?
C51D N6D C52D C13L -174.4(6) . . . . ?
C51D N6D C52D C53D 0.0 . . . . ?
N6D C52D C53D C54D 0.0 . . . . ?
C52D C53D C54D C11H 173.2(9) . . . . ?
C52D C53D C54D C50D 0.0 . . . . ?
C54D C11H C12H O2BA 82.1(17) . . . . ?
C54D C11H C12H O49 -111.4(16) . . . . ?
C54D C50D C51D C46D 180.0 . . . . ?
C54D C50D C51D N6D 0.0 . . . . ?
C55D N7L C13L O10L 0.4(17) . . . . ?
C55D N7L C13L C52D -179.6(7) . . . . ?
C55D C56D C57D C58D 0.0 . . . . ?
C55D C60D N7D C61D 180.0 . . . . ?
C56D C55D C60D C59D 0.0 . . . . ?
C56D C55D C60D N7D 180.0 . . . . ?
C56D C57D C58D C59D 0.0 . . . . ?
C57D C58D C59D C60D 0.0 . . . . ?
C57D C58D C59D C63D 180.0 . . . . ?
C58D C59D C60D C55D 0.0 . . . . ?
C58D C59D C60D N7D 180.0 . . . . ?
C58D C59D C63D C13H 4.6(9) . . . . ?
C58D C59D C63D C62D 180.0 . . . . ?
C59D C60D N7D C61D 0.0 . . . . ?
C60D C55D C56D C57D 0.0 . . . . ?
C60D C59D C63D C13H -175.4(9) . . . . ?
C60D C59D C63D C62D 0.0 . . . . ?
C60D N7D C61D C14L -175.2(6) . . . . ?
C60D N7D C61D C62D 0.0 . . . . ?
N7D C61D C62D C63D 0.0 . . . . ?
C61D C62D C63D C13H 175.8(8) . . . . ?
C61D C62D C63D C59D 0.0 . . . . ?
C63D C13H C14H O3DA 123.1(16) . . . . ?
C63D C13H C14H O55 -61(2) . . . . ?
C63D C59D C60D C55D 180.0 . . . . ?
C63D C59D C60D N7D 0.0 . . . . ?
C64D N8L C14L O11L 8.6(16) . . . . ?
C64D N8L C14L C61D -170.4(7) . . . . ?
C64D C65D C66D C67D 0.0 . . . . ?
C64D C69D N8D C70D 180.0 . . . . ?
C65D C64D C69D C68D 0.0 . . . . ?
C65D C64D C69D N8D 180.0 . . . . ?
C65D C66D C67D C68D 0.0 . . . . ?
C66D C67D C68D C69D 0.0 . . . . ?
C66D C67D C68D C72D 180.0 . . . . ?
C67D C68D C69D C64D 0.0 . . . . ?
C67D C68D C69D N8D 180.0 . . . . ?
C67D C68D C72D C15H -9.0(9) . . . . ?
C67D C68D C72D C71D 180.0 . . . . ?
C68D C69D N8D C70D 0.0 . . . . ?
C69D C64D C65D C66D 0.0 . . . . ?
C69D C68D C72D C15H 171.0(9) . . . . ?
C69D C68D C72D C71D 0.0 . . . . ?
C69D N8D C70D C15L 178.5(6) . . . . ?
C69D N8D C70D C71D 0.0 . . . . ?
N8D C70D C71D C72D 0.0 . . . . ?
C70D C71D C72D C15H -171.9(8) . . . . ?
C70D C71D C72D C68D 0.0 . . . . ?
C72D C68D C69D C64D 180.0 . . . . ?
C72D C68D C69D N8D 0.0 . . . . ?
C89 C7H C36D C32D -104.3(17) . . . . ?
C89 C7H C36D C35D 86(2) . . . . ?
O2I C4I C5I O3I -74(2) . . . . ?
O3I C6I C7I O4I 174(2) . . . . ?
O3I C6I C7I N1I -3(4) . . . . ?
O6I C9I C16A N2A 160.7(9) . . . . ?
O6I C9I C16A C17A -24.8(13) . . . . ?
O7I C10I C25A N3A 166.6(7) . . . . ?
O7I C10I C25A C26A -19.4(11) . . . . ?
O8I C11I C34A N4A 168.9(8) . . . . ?
O8I C11I C34A C35A -18.5(12) . . . . ?
O9I C12I C43A N5A 172.5(7) . . . . ?
O9I C12I C43A C44A -17.0(12) . . . . ?
O10I C13I C52A N6A 167.8(7) . . . . ?
O10I C13I C52A C53A -19.3(11) . . . . ?
O11I C14I C61A N7A 172.4(7) . . . . ?
O11I C14I C61A C62A -10.4(12) . . . . ?
O12I C15I C70A N8A 176.5(7) . . . . ?
O12I C15I C70A C71A -9.4(11) . . . . ?
O13I C15I C70A N8A -4.6(10) . . . . ?
O13I C15I C70A C71A 169.5(6) . . . . ?
N1I C1A C2A C3A -174.5(7) . . . . ?
N1I C1A C6A C5A 175.2(6) . . . . ?
N1I C1A C6A N1A -4.8(6) . . . . ?
N2I C10A C11A C12A -171.5(8) . . . . ?
N2I C10A C15A C14A 172.6(7) . . . . ?
N2I C10A C15A N2A -7.4(7) . . . . ?
N3I C9I C16A N2A -14.3(11) . . . . ?
N3I C9I C16A C17A 160.2(7) . . . . ?
N3I C19A C20A C21A -173.6(6) . . . . ?
N3I C19A C24A C23A 174.2(6) . . . . ?
N3I C19A C24A N3A -5.8(6) . . . . ?
N4I C10I C25A N3A -9.5(10) . . . . ?
N4I C10I C25A C26A 164.5(6) . . . . ?
N4I C28A C29A C30A -172.1(6) . . . . ?
N4I C28A C33A C32A 172.8(5) . . . . ?
N4I C28A C33A N4A -7.2(5) . . . . ?
N5I C11I C34A N4A -11.5(10) . . . . ?
N5I C11I C34A C35A 161.1(6) . . . . ?
N5I C37A C38A C39A -169.1(6) . . . . ?
N5I C37A C42A C41A 170.1(6) . . . . ?
N5I C37A C42A N5A -9.9(6) . . . . ?
N6I C12I C43A N5A -9.9(9) . . . . ?
N6I C12I C43A C44A 160.6(6) . . . . ?
N6I C46A C47A C48A -173.3(6) . . . . ?
N6I C46A C51A C50A 174.0(5) . . . . ?
N6I C46A C51A N6A -6.0(5) . . . . ?
N7I C13I C52A N6A -12.8(10) . . . . ?
N7I C13I C52A C53A 160.1(7) . . . . ?
N7I C55A C56A C57A -177.0(6) . . . . ?
N7I C55A C60A C59A 177.2(6) . . . . ?
N7I C55A C60A N7A -2.8(6) . . . . ?
N8I C14I C61A N7A -6.9(11) . . . . ?
N8I C14I C61A C62A 170.4(7) . . . . ?
N8I C64A C65A C66A -179.6(6) . . . . ?
N8I C64A C69A C68A 179.6(5) . . . . ?
N8I C64A C69A N8A -0.4(5) . . . . ?
C1A N1I C7I O4I -1(3) . . . . ?
C1A N1I C7I C6I 176.1(17) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C6A N1A C7A 180.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C1A C6A N1A 180.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A C9A 180.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C4A C5A C6A N1A 180.0 . . . . ?
C4A C5A C9A C8A 180.0 . . . . ?
C4A C5A C9A C1E -2.2(9) . . . . ?
C5A C6A N1A C7A 0.0 . . . . ?
C5A C9A C1E C2E -73.2(17) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C6A C5A C9A C8A 0.0 . . . . ?
C6A C5A C9A C1E 177.8(9) . . . . ?
C6A N1A C7A C8A 0.0 . . . . ?
C6A N1A C7A C8I 174.9(7) . . . . ?
N1A C7A C8A C9A 0.0 . . . . ?
N1A C7A C8I O5I 160.8(9) . . . . ?
N1A C7A C8I N2I -17.7(12) . . . . ?
C7A C8A C9A C5A 0.0 . . . . ?
C7A C8A C9A C1E -177.9(8) . . . . ?
C8A C7A C8I O5I -24.5(14) . . . . ?
C8A C7A C8I N2I 156.9(8) . . . . ?
C8A C9A C1E C2E 104.7(15) . . . . ?
C9A C5A C6A C1A 180.0 . . . . ?
C9A C5A C6A N1A 0.0 . . . . ?
C9A C1E C2E O1A -48(2) . . . . ?
C9A C1E C2E O338 149(2) . . . . ?
C4E C3E C18A C14A -68.8(16) . . . . ?
C4E C3E C18A C17A 109.4(14) . . . . ?
C5I O3I C6I C7I -156(2) . . . . ?
C6E C5E C27A C23A -168.4(11) . . . . ?
C6E C5E C27A C26A 13.1(16) . . . . ?
C6I O3I C5I C4I -170(2) . . . . ?
C7I N1I C1A C2A -8.5(19) . . . . ?
C7I N1I C1A C6A 176.7(16) . . . . ?
C8E C7E C36A C32A -76.4(13) . . . . ?
C8E C7E C36A C35A 105.7(11) . . . . ?
C8I N2I C10A C11A -7.8(15) . . . . ?
C8I N2I C10A C15A -179.8(10) . . . . ?
C8I C7A C8A C9A -174.5(7) . . . . ?
C9I N3I C19A C20A -8.8(13) . . . . ?
C9I N3I C19A C24A 177.3(9) . . . . ?
C9I C16A C17A C18A -174.2(7) . . . . ?
C10A N2I C8I O5I 0(2) . . . . ?
C10A N2I C8I C7A 178.8(9) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C10A C15A N2A C16A 180.0 . . . . ?
C11A C10A C15A C14A 0.0 . . . . ?
C11A C10A C15A N2A 180.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C12A C13A C14A C18A 180.0 . . . . ?
C13A C14A C15A C10A 0.0 . . . . ?
C13A C14A C15A N2A 180.0 . . . . ?
C13A C14A C18A C3E -1.9(8) . . . . ?
C13A C14A C18A C17A 180.0 . . . . ?
C14A C15A N2A C16A 0.0 . . . . ?
C15A C10A C11A C12A 0.0 . . . . ?
C15A C14A C18A C3E 178.1(8) . . . . ?
C15A C14A C18A C17A 0.0 . . . . ?
C15A N2A C16A C9I 174.8(7) . . . . ?
C15A N2A C16A C17A 0.0 . . . . ?
N2A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C3E -178.2(8) . . . . ?
C16A C17A C18A C14A 0.0 . . . . ?
C18A C3E C4E O93 143.4(19) . . . . ?
C18A C3E C4E O13 -5(3) . . . . ?
C18A C14A C15A C10A 180.0 . . . . ?
C18A C14A C15A N2A 0.0 . . . . ?
C10I N4I C28A C29A -13.3(11) . . . . ?
C10I N4I C28A C33A 174.3(8) . . . . ?
C10I C25A C26A C27A -173.8(6) . . . . ?
C11 C9E C45A C41A -90.5(16) . . . . ?
C11 C9E C45A C44A 84.1(16) . . . . ?
C11I N5I C37A C38A -11.9(12) . . . . ?
C11I N5I C37A C42A 178.5(8) . . . . ?
C11I C34A C35A C36A -172.2(7) . . . . ?
C12E C11E C54A C50A -76.0(13) . . . . ?
C12E C11E C54A C53A 103.2(11) . . . . ?
C12I N6I C46A C47A -9.2(11) . . . . ?
C12I N6I C46A C51A 177.2(7) . . . . ?
C12I C43A C44A C45A -170.1(6) . . . . ?
C13I N7I C55A C56A -6.0(12) . . . . ?
C13I N7I C55A C60A 176.9(8) . . . . ?
C13I C52A C53A C54A -172.6(6) . . . . ?
C14E C13E C63A C59A 69.1(14) . . . . ?
C14E C13E C63A C62A -111.5(12) . . . . ?
C14I N8I C64A C65A -16.8(11) . . . . ?
C14I N8I C64A C69A 163.5(8) . . . . ?
C14I C61A C62A C63A -177.2(7) . . . . ?
C15I C70A C71A C72A -173.8(6) . . . . ?
C19A N3I C9I O6I 1.9(17) . . . . ?
C19A N3I C9I C16A 176.8(8) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C19A C24A N3A C25A 180.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C20A C19A C24A N3A 180.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C21A C22A C23A C27A 180.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C22A C23A C24A N3A 180.0 . . . . ?
C22A C23A C27A C5E 1.5(9) . . . . ?
C22A C23A C27A C26A 180.0 . . . . ?
C23A C24A N3A C25A 0.0 . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C24A C23A C27A C5E -178.5(9) . . . . ?
C24A C23A C27A C26A 0.0 . . . . ?
C24A N3A C25A C10I 174.4(5) . . . . ?
C24A N3A C25A C26A 0.0 . . . . ?
N3A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C5E 178.6(8) . . . . ?
C25A C26A C27A C23A 0.0 . . . . ?
C27A C5E C6E O6AA 79(2) . . . . ?
C27A C5E C6E O21 -93.9(18) . . . . ?
C27A C23A C24A C19A 180.0 . . . . ?
C27A C23A C24A N3A 0.0 . . . . ?
C28A N4I C10I O7I 1.7(16) . . . . ?
C28A N4I C10I C25A 177.7(7) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C28A C33A N4A C34A 180.0 . . . . ?
C29A C28A C33A C32A 0.0 . . . . ?
C29A C28A C33A N4A 180.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C30A C31A C32A C36A 180.0 . . . . ?
C31A C32A C33A C28A 0.0 . . . . ?
C31A C32A C33A N4A 180.0 . . . . ?
C31A C32A C36A C7E 2.2(9) . . . . ?
C31A C32A C36A C35A 180.0 . . . . ?
C32A C33A N4A C34A 0.0 . . . . ?
C33A C28A C29A C30A 0.0 . . . . ?
C33A C32A C36A C7E -177.8(9) . . . . ?
C33A C32A C36A C35A 0.0 . . . . ?
C33A N4A C34A C11I 173.1(6) . . . . ?
C33A N4A C34A C35A 0.0 . . . . ?
N4A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C7E 178.0(8) . . . . ?
C34A C35A C36A C32A 0.0 . . . . ?
C36A C32A C33A C28A 180.0 . . . . ?
C36A C32A C33A N4A 0.0 . . . . ?
C37A N5I C11I O8I -0.6(17) . . . . ?
C37A N5I C11I C34A 179.7(7) . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C37A C42A N5A C43A 180.0 . . . . ?
C38A C37A C42A C41A 0.0 . . . . ?
C38A C37A C42A N5A 180.0 . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C39A C40A C41A C45A 180.0 . . . . ?
C40A C41A C42A C37A 0.0 . . . . ?
C40A C41A C42A N5A 180.0 . . . . ?
C40A C41A C45A C9E -5.7(8) . . . . ?
C40A C41A C45A C44A 180.0 . . . . ?
C41A C42A N5A C43A 0.0 . . . . ?
C42A C37A C38A C39A 0.0 . . . . ?
C42A C41A C45A C9E 174.3(8) . . . . ?
C42A C41A C45A C44A 0.0 . . . . ?
C42A N5A C43A C12I 171.0(6) . . . . ?
C42A N5A C43A C44A 0.0 . . . . ?
N5A C43A C44A C45A 0.0 . . . . ?
C43A C44A C45A C9E -175.0(7) . . . . ?
C43A C44A C45A C41A 0.0 . . . . ?
C45A C9E C11 O7BA 56.5(18) . . . . ?
C45A C9E C11 O9BA -111.9(16) . . . . ?
C45A C41A C42A C37A 180.0 . . . . ?
C45A C41A C42A N5A 0.0 . . . . ?
C46A N6I C12I O9I -4.8(15) . . . . ?
C46A N6I C12I C43A 177.7(7) . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C46A C51A N6A C52A 180.0 . . . . ?
C47A C46A C51A C50A 0.0 . . . . ?
C47A C46A C51A N6A 180.0 . . . . ?
C47A C48A C49A C50A 0.0 . . . . ?
C48A C49A C50A C51A 0.0 . . . . ?
C48A C49A C50A C54A 180.0 . . . . ?
C49A C50A C51A C46A 0.0 . . . . ?
C49A C50A C51A N6A 180.0 . . . . ?
C49A C50A C54A C11E -0.9(7) . . . . ?
C49A C50A C54A C53A 180.0 . . . . ?
C50A C51A N6A C52A 0.0 . . . . ?
C51A C46A C47A C48A 0.0 . . . . ?
C51A C50A C54A C11E 179.1(7) . . . . ?
C51A C50A C54A C53A 0.0 . . . . ?
C51A N6A C52A C13I 173.3(6) . . . . ?
C51A N6A C52A C53A 0.0 . . . . ?
N6A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C11E -179.2(6) . . . . ?
C52A C53A C54A C50A 0.0 . . . . ?
C54A C11E C12E O2DA -164.3(14) . . . . ?
C54A C11E C12E O9A 10(2) . . . . ?
C54A C50A C51A C46A 180.0 . . . . ?
C54A C50A C51A N6A 0.0 . . . . ?
C55A N7I C13I O10I -8.6(17) . . . . ?
C55A N7I C13I C52A 172.1(7) . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?
C55A C60A N7A C61A 180.0 . . . . ?
C56A C55A C60A C59A 0.0 . . . . ?
C56A C55A C60A N7A 180.0 . . . . ?
C56A C57A C58A C59A 0.0 . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
C57A C58A C59A C63A 180.0 . . . . ?
C58A C59A C60A C55A 0.0 . . . . ?
C58A C59A C60A N7A 180.0 . . . . ?
C58A C59A C63A C13E -0.6(9) . . . . ?
C58A C59A C63A C62A 180.0 . . . . ?
C59A C60A N7A C61A 0.0 . . . . ?
C60A C55A C56A C57A 0.0 . . . . ?
C60A C59A C63A C13E 179.4(9) . . . . ?
C60A C59A C63A C62A 0.0 . . . . ?
C60A N7A C61A C14I 177.4(6) . . . . ?
C60A N7A C61A C62A 0.0 . . . . ?
N7A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C13E -179.4(8) . . . . ?
C61A C62A C63A C59A 0.0 . . . . ?
C63A C13E C14E O22 27(2) . . . . ?
C63A C13E C14E O24 -167(2) . . . . ?
C63A C59A C60A C55A 180.0 . . . . ?
C63A C59A C60A N7A 0.0 . . . . ?
C64A N8I C14I O11I 0.9(17) . . . . ?
C64A N8I C14I C61A -179.9(7) . . . . ?
C64A C65A C66A C67A 0.0 . . . . ?
C64A C69A N8A C70A 180.0 . . . . ?
C65A C64A C69A C68A 0.0 . . . . ?
C65A C64A C69A N8A 180.0 . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C66A C67A C68A C69A 0.0 . . . . ?
C66A C67A C68A C72A 180.0 . . . . ?
C67A C68A C69A C64A 0.0 . . . . ?
C67A C68A C69A N8A 180.0 . . . . ?
C67A C68A C72A C15E 4.6(12) . . . . ?
C67A C68A C72A C71A 180.0 . . . . ?
C68A C69A N8A C70A 0.0 . . . . ?
C69A C64A C65A C66A 0.0 . . . . ?
C69A C68A C72A C15E -175.4(12) . . . . ?
C69A C68A C72A C71A 0.0 . . . . ?
C69A N8A C70A C15I 174.4(5) . . . . ?
C69A N8A C70A C71A 0.0 . . . . ?
N8A C70A C71A C72A 0.0 . . . . ?
C70A C71A C72A C15E 175.6(11) . . . . ?
C70A C71A C72A C68A 0.0 . . . . ?
C72A C15E C279 O16E -125(2) . . . . ?
C72A C15E C279 O19 55(4) . . . . ?
C72A C68A C69A C64A 180.0 . . . . ?
C72A C68A C69A N8A 0.0 . . . . ?
C279 C15E C72A C68A 169.8(16) . . . . ?
C279 C15E C72A C71A -6(2) . . . . ?
O1CA C43 C70B N8B -2.0(12) . . . . ?
O1CA C43 C70B C71B 175.3(8) . . . . ?
O6 C7 C11F C54B -72(2) . . . . ?
O7 C43 C70B N8B 175.7(5) . . . . ?
O7 C43 C70B C71B -7.0(9) . . . . ?
O12 C1 C52B N6B 169.6(7) . . . . ?
O12 C1 C52B C53B -16.7(12) . . . . ?
O26 C20 C61B N7B 165.9(7) . . . . ?
O26 C20 C61B C62B -17.0(11) . . . . ?
O71 C217 C283 O89 175.0(14) . . . . ?
O327 C7 C11F C54B 114(3) . . . . ?
N0AA C28B C29B C30B -170.5(6) . . . . ?
N0AA C28B C33B C32B 171.7(6) . . . . ?
N0AA C28B C33B N4B -8.3(6) . . . . ?
N10 C10B C11B C12B -171.9(7) . . . . ?
N10 C10B C15B C14B 173.0(6) . . . . ?
N10 C10B C15B N2B -7.0(6) . . . . ?
N27 C20 C61B N7B -14.5(10) . . . . ?
N27 C20 C61B C62B 162.6(6) . . . . ?
N27 C64B C65B C66B -173.7(6) . . . . ?
N27 C64B C69B C68B 174.3(5) . . . . ?
N27 C64B C69B N8B -5.7(5) . . . . ?
N29 C1 C52B N6B -7.0(10) . . . . ?
N29 C1 C52B C53B 166.6(6) . . . . ?
N29 C55B C56B C57B -173.1(6) . . . . ?
N29 C55B C60B C59B 173.9(5) . . . . ?
N29 C55B C60B N7B -6.1(5) . . . . ?
N32 C46B C47B C48B -171.4(6) . . . . ?
N32 C46B C51B C50B 172.4(5) . . . . ?
N32 C46B C51B N6B -7.6(5) . . . . ?
N35 C37B C38B C39B -170.8(6) . . . . ?
N35 C37B C42B C41B 171.7(6) . . . . ?
N35 C37B C42B N5B -8.3(6) . . . . ?
N41 C19B C20B C21B -168.9(6) . . . . ?
N41 C19B C24B C23B 170.3(5) . . . . ?
N41 C19B C24B N3B -9.7(5) . . . . ?
N46 C1B C2B C3B -172.0(6) . . . . ?
N46 C1B C6B C5B 172.9(6) . . . . ?
N46 C1B C6B N1B -7.1(6) . . . . ?
N46 C217 C283 O89 -4(2) . . . . ?
C1 N29 C55B C56B -15.9(11) . . . . ?
C1 N29 C55B C60B 170.7(8) . . . . ?
C1 C52B C53B C54B -173.3(6) . . . . ?
C1B N46 C217 O71 0(2) . . . . ?
C1B N46 C217 C283 179.3(11) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C6B N1B C7B 180.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C1B C6B N1B 180.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C5B C9B 180.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C4B C5B C6B N1B 180.0 . . . . ?
C4B C5B C9B C8B 180.0 . . . . ?
C4B C5B C9B C1F -5.6(8) . . . . ?
C5B C6B N1B C7B 0.0 . . . . ?
C5B C9B C1F C2F -83.5(13) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C6B C5B C9B C8B 0.0 . . . . ?
C6B C5B C9B C1F 174.4(8) . . . . ?
C6B N1B C7B C8B 0.0 . . . . ?
C6B N1B C7B C189 175.5(6) . . . . ?
N1B C7B C8B C9B 0.0 . . . . ?
N1B C7B C189 O97 165.8(8) . . . . ?
N1B C7B C189 N10 -15.9(11) . . . . ?
C7B C8B C9B C5B 0.0 . . . . ?
C7B C8B C9B C1F -175.1(7) . . . . ?
C8B C7B C189 O97 -18.9(13) . . . . ?
C8B C7B C189 N10 159.3(7) . . . . ?
C8B C9B C1F C2F 91.2(13) . . . . ?
C9B C5B C6B C1B 180.0 . . . . ?
C9B C5B C6B N1B 0.0 . . . . ?
C9B C1F C2F O43 82.1(19) . . . . ?
C9B C1F C2F O44 -90.7(15) . . . . ?
C7 C11F C54B C50B -166(2) . . . . ?
C7 C11F C54B C53B 9(3) . . . . ?
C7AA C9F C45B C41B -122(2) . . . . ?
C7AA C9F C45B C44B 56(2) . . . . ?
C8F C7F C36B C32B 130(2) . . . . ?
C8F C7F C36B C35B -62(3) . . . . ?
C10B N10 C189 O97 -4(2) . . . . ?
C10B N10 C189 C7B 178.4(8) . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C10B C15B N2B C16B 180.0 . . . . ?
C11B C10B C15B C14B 0.0 . . . . ?
C11B C10B C15B N2B 180.0 . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C12B C13B C14B C18B 180.0 . . . . ?
C13B C14B C15B C10B 0.0 . . . . ?
C13B C14B C15B N2B 180.0 . . . . ?
C13B C14B C18B C3F -1.5(9) . . . . ?
C13B C14B C18B C17B 180.0 . . . . ?
C14B C15B N2B C16B 0.0 . . . . ?
C15B C10B C11B C12B 0.0 . . . . ?
C15B C14B C18B C3F 178.5(9) . . . . ?
C15B C14B C18B C17B 0.0 . . . . ?
C15B N2B C16B C17B 0.0 . . . . ?
C15B N2B C16B C459 176.5(6) . . . . ?
N2B C16B C17B C18B 0.0 . . . . ?
N2B C16B C459 O31 162.0(8) . . . . ?
N2B C16B C459 N41 -18.6(10) . . . . ?
C16B C17B C18B C3F -178.7(8) . . . . ?
C16B C17B C18B C14B 0.0 . . . . ?
C17B C16B C459 O31 -21.7(12) . . . . ?
C17B C16B C459 N41 157.7(6) . . . . ?
C18B C3F C4 O3CA -47(6) . . . . ?
C18B C3F C4 O4CA 93(3) . . . . ?
C18B C14B C15B C10B 180.0 . . . . ?
C18B C14B C15B N2B 0.0 . . . . ?
C14F C13F C63B C59B -88.6(13) . . . . ?
C14F C13F C63B C62B 92.3(13) . . . . ?
C16F C15F C72B C68B 74.6(17) . . . . ?
C16F C15F C72B C71B -107.1(15) . . . . ?
C19B N41 C459 O31 -2.8(16) . . . . ?
C19B N41 C459 C16B 177.8(7) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C19B C24B N3B C25B 180.0 . . . . ?
C20B C19B C24B C23B 0.0 . . . . ?
C20B C19B C24B N3B 180.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C21B C22B C23B C27B 180.0 . . . . ?
C22B C23B C24B C19B 0.0 . . . . ?
C22B C23B C24B N3B 180.0 . . . . ?
C22B C23B C27B C5F -2.7(11) . . . . ?
C22B C23B C27B C26B 180.0 . . . . ?
C23B C24B N3B C25B 0.0 . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
C24B C23B C27B C5F 177.3(11) . . . . ?
C24B C23B C27B C26B 0.0 . . . . ?
C24B N3B C25B C26B 0.0 . . . . ?
C24B N3B C25B C457 171.3(5) . . . . ?
N3B C25B C26B C27B 0.0 . . . . ?
N3B C25B C457 O1B 170.9(7) . . . . ?
N3B C25B C457 N0AA -7.5(9) . . . . ?
C25B C26B C27B C5F -177.8(9) . . . . ?
C25B C26B C27B C23B 0.0 . . . . ?
C26B C25B C457 O1B -18.3(11) . . . . ?
C26B C25B C457 N0AA 163.3(6) . . . . ?
C27B C23B C24B C19B 180.0 . . . . ?
C27B C23B C24B N3B 0.0 . . . . ?
C20 N27 C64B C65B -4.7(10) . . . . ?
C20 N27 C64B C69B -178.7(7) . . . . ?
C20 C61B C62B C63B -176.9(6) . . . . ?
C28B N0AA C457 O1B -2.6(17) . . . . ?
C28B N0AA C457 C25B 175.6(7) . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C28B C33B N4B C34B 180.0 . . . . ?
C29B C28B C33B C32B 0.0 . . . . ?
C29B C28B C33B N4B 180.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C30B C31B C32B C36B 180.0 . . . . ?
C31B C32B C33B C28B 0.0 . . . . ?
C31B C32B C33B N4B 180.0 . . . . ?
C31B C32B C36B C7F -13.3(13) . . . . ?
C31B C32B C36B C35B 180.0 . . . . ?
C32B C33B N4B C34B 0.0 . . . . ?
C33B C28B C29B C30B 0.0 . . . . ?
C33B C32B C36B C7F 166.7(13) . . . . ?
C33B C32B C36B C35B 0.0 . . . . ?
C33B N4B C34B C35B 0.0 . . . . ?
C33B N4B C34B C190 172.0(6) . . . . ?
N4B C34B C35B C36B 0.0 . . . . ?
N4B C34B C190 O6BA 168.9(8) . . . . ?
N4B C34B C190 N35 -9.4(11) . . . . ?
C34B C35B C36B C7F -168.4(10) . . . . ?
C34B C35B C36B C32B 0.0 . . . . ?
C35B C34B C190 O6BA -19.4(13) . . . . ?
C35B C34B C190 N35 162.4(7) . . . . ?
C36B C7F C8F O6DA 157(2) . . . . ?
C36B C7F C8F O40 -22(4) . . . . ?
C36B C32B C33B C28B 180.0 . . . . ?
C36B C32B C33B N4B 0.0 . . . . ?
C37B N35 C190 O6BA -1.7(18) . . . . ?
C37B N35 C190 C34B 176.5(7) . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C37B C42B N5B C43B 180.0 . . . . ?
C38B C37B C42B C41B 0.0 . . . . ?
C38B C37B C42B N5B 180.0 . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C39B C40B C41B C42B 0.0 . . . . ?
C39B C40B C41B C45B 180.0 . . . . ?
C40B C41B C42B C37B 0.0 . . . . ?
C40B C41B C42B N5B 180.0 . . . . ?
C40B C41B C45B C9F -2.4(10) . . . . ?
C40B C41B C45B C44B 180.0 . . . . ?
C41B C42B N5B C43B 0.0 . . . . ?
C42B C37B C38B C39B 0.0 . . . . ?
C42B C41B C45B C9F 177.6(10) . . . . ?
C42B C41B C45B C44B 0.0 . . . . ?
C42B N5B C43B C44B 0.0 . . . . ?
C42B N5B C43B C450 178.9(6) . . . . ?
N5B C43B C44B C45B 0.0 . . . . ?
N5B C43B C450 O5DA 164.5(8) . . . . ?
N5B C43B C450 N32 -15.5(10) . . . . ?
C43B C44B C45B C9F -178.0(8) . . . . ?
C43B C44B C45B C41B 0.0 . . . . ?
C44B C43B C450 O5DA -16.6(13) . . . . ?
C44B C43B C450 N32 163.3(6) . . . . ?
C45B C41B C42B C37B 180.0 . . . . ?
C45B C41B C42B N5B 0.0 . . . . ?
C43 C70B C71B C72B -177.1(6) . . . . ?
C46B N32 C450 O5DA -1.8(17) . . . . ?
C46B N32 C450 C43B 178.3(7) . . . . ?
C46B C47B C48B C49B 0.0 . . . . ?
C46B C51B N6B C52B 180.0 . . . . ?
C47B C46B C51B C50B 0.0 . . . . ?
C47B C46B C51B N6B 180.0 . . . . ?
C47B C48B C49B C50B 0.0 . . . . ?
C48B C49B C50B C51B 0.0 . . . . ?
C48B C49B C50B C54B 180.0 . . . . ?
C49B C50B C51B C46B 0.0 . . . . ?
C49B C50B C51B N6B 180.0 . . . . ?
C49B C50B C54B C11F -5.6(8) . . . . ?
C49B C50B C54B C53B 180.0 . . . . ?
C50B C51B N6B C52B 0.0 . . . . ?
C51B C46B C47B C48B 0.0 . . . . ?
C51B C50B C54B C11F 174.4(8) . . . . ?
C51B C50B C54B C53B 0.0 . . . . ?
C51B N6B C52B C1 174.1(5) . . . . ?
C51B N6B C52B C53B 0.0 . . . . ?
N6B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B C11F -174.6(8) . . . . ?
C52B C53B C54B C50B 0.0 . . . . ?
C54B C50B C51B C46B 180.0 . . . . ?
C54B C50B C51B N6B 0.0 . . . . ?
C55B N29 C1 O12 -1.8(16) . . . . ?
C55B N29 C1 C52B 174.5(7) . . . . ?
C55B C56B C57B C58B 0.0 . . . . ?
C55B C60B N7B C61B 180.0 . . . . ?
C56B C55B C60B C59B 0.0 . . . . ?
C56B C55B C60B N7B 180.0 . . . . ?
C56B C57B C58B C59B 0.0 . . . . ?
C57B C58B C59B C60B 0.0 . . . . ?
C57B C58B C59B C63B 180.0 . . . . ?
C58B C59B C60B C55B 0.0 . . . . ?
C58B C59B C60B N7B 180.0 . . . . ?
C58B C59B C63B C13F 1.0(7) . . . . ?
C58B C59B C63B C62B 180.0 . . . . ?
C59B C60B N7B C61B 0.0 . . . . ?
C60B C55B C56B C57B 0.0 . . . . ?
C60B C59B C63B C13F -179.0(7) . . . . ?
C60B C59B C63B C62B 0.0 . . . . ?
C60B N7B C61B C20 177.2(6) . . . . ?
C60B N7B C61B C62B 0.0 . . . . ?
N7B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C13F 179.1(6) . . . . ?
C61B C62B C63B C59B 0.0 . . . . ?
C63B C13F C14F O29 -94.5(18) . . . . ?
C63B C13F C14F O34 85.0(15) . . . . ?
C63B C59B C60B C55B 180.0 . . . . ?
C63B C59B C60B N7B 0.0 . . . . ?
C64B N27 C20 O26 -10.8(16) . . . . ?
C64B N27 C20 C61B 169.6(7) . . . . ?
C64B C65B C66B C67B 0.0 . . . . ?
C64B C69B N8B C70B 180.0 . . . . ?
C65B C64B C69B C68B 0.0 . . . . ?
C65B C64B C69B N8B 180.0 . . . . ?
C65B C66B C67B C68B 0.0 . . . . ?
C66B C67B C68B C69B 0.0 . . . . ?
C66B C67B C68B C72B 180.0 . . . . ?
C67B C68B C69B C64B 0.0 . . . . ?
C67B C68B C69B N8B 180.0 . . . . ?
C67B C68B C72B C15F -1.8(10) . . . . ?
C67B C68B C72B C71B 180.0 . . . . ?
C68B C69B N8B C70B 0.0 . . . . ?
C69B C64B C65B C66B 0.0 . . . . ?
C69B C68B C72B C15F 178.2(10) . . . . ?
C69B C68B C72B C71B 0.0 . . . . ?
C69B N8B C70B C43 177.4(5) . . . . ?
C69B N8B C70B C71B 0.0 . . . . ?
N8B C70B C71B C72B 0.0 . . . . ?
C70B C71B C72B C15F -178.4(9) . . . . ?
C70B C71B C72B C68B 0.0 . . . . ?
C72B C15F C16F O5AA -128(3) . . . . ?
C72B C15F C16F O87 68(3) . . . . ?
C72B C68B C69B C64B 180.0 . . . . ?
C72B C68B C69B N8B 0.0 . . . . ?
C189 N10 C10B C11B -9.8(13) . . . . ?
C189 N10 C10B C15B 177.7(9) . . . . ?
C189 C7B C8B C9B -175.0(7) . . . . ?
C190 N35 C37B C38B -11.9(12) . . . . ?
C190 N35 C37B C42B 176.9(8) . . . . ?
C190 C34B C35B C36B -171.4(7) . . . . ?
C217 N46 C1B C2B -12.2(12) . . . . ?
C217 N46 C1B C6B 175.3(8) . . . . ?
C283 O89 C315 C82 -178.5(16) . . . . ?
C315 O89 C283 C217 -157.2(15) . . . . ?
C450 N32 C46B C47B -9.4(11) . . . . ?
C450 N32 C46B C51B 178.7(8) . . . . ?
C450 C43B C44B C45B -178.8(7) . . . . ?
C457 N0AA C28B C29B -10.3(12) . . . . ?
C457 N0AA C28B C33B 178.6(8) . . . . ?
C457 C25B C26B C27B -170.3(6) . . . . ?
C459 N41 C19B C20B -6.0(12) . . . . ?
C459 N41 C19B C24B -175.6(8) . . . . ?
C459 C16B C17B C18B -176.1(7) . . . . ?
C6AA C15G C72C C68C -49(3) . . . . ?
C6AA C15G C72C C71C 129.2(19) . . . . ?
O4AA C4K C5K O3K -74(3) . . . . ?
C4 C3F C18B C14B -112(2) . . . . ?
C4 C3F C18B C17B 67(2) . . . . ?
O8 C82 C315 O89 165(2) . . . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Hanging drop vapor diffusion'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_h104_sq
_database_code_depnum_ccdc_archive 'CCDC 1525770'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_audit_creation_date             2017-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C205.5 H135.5 Ca6 N32 O78, 3.5(O), 0.25(Ca O4)'
_chemical_formula_sum            'C205.50 H135.50 Ca6.25 N32 O82.50'
_chemical_formula_weight         4623.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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'
Ca Ca 0.3010 0.4790 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0110 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0190 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   34.859(7)
_cell_length_b                   29.286(6)
_cell_length_c                   51.432(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     52506(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    27211
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.284
_cell_measurement_theta_min      26.284
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       orthorhombic
_exptl_crystal_F_000             19020
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            313219
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.284
_diffrn_reflns_theta_max         26.284
_diffrn_reflns_theta_min         1.226
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'DECTRIS PILATUS 6M'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8856
_diffrn_source                   'SOLEIL, Proxima1'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25357
_reflns_number_total             27211
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (W. Kabsch, 2010)'
_computing_data_collection       'MXCUBE SOLEIL Proxima1'
_computing_data_reduction        'XDS (W. Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.841
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.00082(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   2.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2720
_refine_ls_number_reflns         27211
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.1568
_refine_ls_restrained_S_all      2.889
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5004
_refine_ls_wR_factor_ref         0.5118
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3DA-C3A
 1.398 with sigma of 0.02
 C7-O3DA
 1.45 with sigma of 0.02
 C9D-C10D
 1.54 with sigma of 0.02
 C64C-C25D
 1.54 with sigma of 0.02
 C22H-C21H
 1.54 with sigma of 0.02
 C9H-C10H
 1.54 with sigma of 0.02
 C14H-C13H
 1.54 with sigma of 0.02
 O7D-C6D
 1.24 with sigma of 0.03
 O12D-C10D
 1.24 with sigma of 0.03
 C64G-C25H
 1.54 with sigma of 0.02
 C30H-C29H
 1.54 with sigma of 0.02
 C5H-C14G
 1.54 with sigma of 0.02
 C2H-C1H
 1.54 with sigma of 0.02
 C18H-C17H
 1.54 with sigma of 0.02
 O28D-C26D
 1.43 with sigma of 0.02
3. Rigid bond restraints
 O23H, O24H, C21H, C22H
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2E, O5E, O8E, N1F, C1F, C3E, C4E, C6E, C7E, C9E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N77G, C71G, C72G, C73G, C74G, C75G, C76G, C78G, C79G, C80G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O27H, O28H, C25H, C26H
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N57G, C51G, C52G, C53G, C54G, C55G, C56G, C58G, C59G, C60G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O8F, N8F, C8F
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N47G, C41G, C42G, C43G, C44G, C45G, C46G, C48G, C49G, C50G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N37G, C31G, C32G, C33G, C34G, C35G, C36G, C38G, C39G, C40G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5B, C5B, C38C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2E, O5E, O8E, N1F, C1E, C1F, C3E, C4E, C6E, C7E, C9E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5A, O8A, N1B, C1B, C3A, C4A, C6A, C7A, C9A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29D, C74C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O11D, O12D, C9D, C10D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C34C \\sim C13D \\sim C14D \\sim O16D \\sim O15D: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(O28D) \\sim Ueq, Uanis(O27D) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 O5A, C3A, C4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Ca00(0.5) Ca0A(0.5) O38W(0.5) O1TZ(0.5) O39W(0.5) O92W(0.5)
 H60G(0.5) Ca16(0.25) O71W(0.25) O2(0.25) O0AA(0.25) C3(0.5) O4(0.25) O7(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C1D(H1DA,H1DB), C1H(H1HA,H1HB), C3A(H3AA,H3AB), C3E(H3EA,H3EB), C4A(H4AA,
 H4AB), C4E(H4EA,H4EB), C5D(H5DA,H5DB), C5H(H5HA,H5HB), C6A(H6AA,H6AB),
 C6E(H6EA,H6EB), C7A(H7AA,H7AB), C7E(H7EA,H7EB), C9A(H9AA,H9AB), C9D(H9DA,H9DB),
  C9E(H9EA,H9EB), C9H(H9HA,H9HB), C13D(H13A,H13B), C13H(H13D,H13E), C17D(H17A,
 H17B), C17H(H17C,H17D), C21D(H21A,H21B), C21H(H21C,H21D), C25D(H25A,H25B),
 C25H(H25C,H25D), C29H(H29A,H29B)
7.b Aromatic/amide H refined with riding coordinates:
 N1B(H1B), N1F(H1F), N2B(H2B), N2F(H2F), N3B(H3B), N3F(H3F), N4B(H4B),
 N4F(H4F), N5B(H5B), N5F(H5F), N6B(H6B), N6F(H6F), N7B(H7B), N7F(H7F), N8B(H8B),
  N8F(H8F), C2C(H2C), C3C(H3C), C9C(H9C), C10C(H10C), C2G(H2G), C3G(H3G),
 C9G(H9G), C10G(H10G), C12C(H12C), C13C(H13C), C19C(H19C), C20C(H20C),
 C12G(H12G), C13G(H13G), C19G(H19G), C20G(H20G), C22C(H22C), C23C(H23C),
 C29C(H29C), C30C(H30C), C22G(H22G), C23G(H23G), C29G(H29G), C30G(H30G),
 C32C(H32C), C33C(H33C), C39C(H39C), C40C(H40C), C32G(H32G), C33G(H33G),
 C39G(H39G), C40G(H40G), C42C(H42C), C43C(H43C), C49C(H49C), C50C(H50C),
 C42G(H42G), C43G(H43G), C49G(H49G), C50G(H50G), C52C(H52C), C53C(H53C),
 C59C(H59C), C60C(H60C), C52G(H52G), C53G(H53G), C59G(H59G), C60G(H60G),
 C62C(H62C), C63C(H63C), C69C(H69C), C70C(H70C), C62G(H62G), C63G(H63G),
 C69G(H69G), C70G(H70G), C72C(H72C), C73C(H73C), C79C(H79C), C80C(H80C),
 C72G(H72G), C73G(H73G), C79G(H79G), C80G(H80G)
7.c Naphthalene refined as free rotating group:
 C1C(C2C,C3C,C4C,C5C,C6C,N7C,C8C,C9C,C10C), C1G(C2G,C3G,C4G,C5G,C6G,N7G,C8G,
 C9G,C10G), C11C(C12C,C13C,C14C,C15C,C16C,N17C,C18C,C19C,C20C), C21C(C22C,C23C,
 C24C,C25C,C26C,N27C,C28C,C29C,C30C), C21G(C22G,C23G,C24G,C25G,C26G,N27G,C28G,
 C29G,C30G), C31C(C32C,C33C,C34C,C35C,C36C,N37C,C38C,C39C,C40C), C41C(C42C,C43C,
 C44C,C45C,C46C,N47C,C48C,C49C,C50C), C51C(C52C,C53C,C54C,C55C,C56C,N57C,C58C,
 C59C,C60C), C61C(C62C,C63C,C64C,C65C,C66C,N67C,C68C,C69C,C70C), C71C(C72C,C73C,
 C74C,C75C,C76C,N77C,C78C,C79C,C80C)
7.d Idealised Me refined as rotating group:
 C1E(H1EA,H1EB,H1EC), C7(H7A,H7C,H7D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca00 Ca 0.53540(9) 0.97053(10) 0.52462(6) 0.0644(8) Uani 0.5 1 d . . P . .
Ca0A Ca 0.2948(3) 0.77414(19) 0.33722(17) 0.194(4) Uani 0.5 1 d . . P . .
Ca01 Ca 0.02178(4) 0.47415(5) 0.22164(3) 0.0586(5) Uani 1 1 d . . . . .
Ca1A Ca 0.16411(12) 0.73157(8) 0.63234(5) 0.1692(17) Uani 1 1 d . . . . .
Ca02 Ca 0.10324(4) 1.10493(5) 0.38385(3) 0.0684(5) Uani 1 1 d . . . . .
Ca03 Ca 0.04392(4) 0.39511(6) 0.28306(3) 0.0689(5) Uani 1 1 d . . . . .
O3 O 0.5402(9) 0.3091(10) 0.3722(6) 0.347(12) Uiso 1 1 d . . . . .
Ca04 Ca 0.23227(6) 0.70604(5) 0.40216(4) 0.0829(6) Uani 1 1 d . . . . .
O00U O -0.03124(14) 0.42425(18) 0.21786(10) 0.0715(14) Uani 1 1 d . . . . .
O1B O 0.1882(3) 0.8063(2) 0.62337(13) 0.113(3) Uani 1 1 d . . . . .
O1F O 0.1902(2) 0.4107(3) 0.15199(14) 0.110(2) Uani 1 1 d . . . . .
O2B O 0.24854(16) 1.07135(17) 0.58812(10) 0.0689(13) Uani 1 1 d . . . . .
O2BA O 0.09258(16) 0.51460(19) 0.28493(12) 0.0837(16) Uani 1 1 d . . . . .
O2E O 0.4242(3) 0.3734(3) 0.1059(2) 0.162(4) Uani 1 1 d . U . . .
O2F O 0.31781(16) 0.64047(19) 0.18957(10) 0.0705(13) Uani 1 1 d . . . . .
O3B O 0.3047(3) 0.8067(2) 0.55365(11) 0.112(2) Uani 1 1 d . . . . .
O3D O 0.0259(2) 0.9645(3) 0.64135(14) 0.119(2) Uani 1 1 d . . . . .
O3DA O 0.4550(5) 0.9073(8) 0.6404(4) 0.296(12) Uani 1 1 d D . . . .
O3F O 0.31226(12) 0.36253(16) 0.20844(8) 0.0532(11) Uani 1 1 d . . . . .
O3H O 0.0989(2) 0.6071(2) 0.22131(14) 0.0987(19) Uani 1 1 d . . . . .
O4B O 0.13850(18) 1.00474(19) 0.53491(10) 0.0781(15) Uani 1 1 d . . . . .
O4D O 0.0534(3) 1.0288(4) 0.63363(15) 0.126(3) Uani 1 1 d . . . . .
O4F O 0.21541(13) 0.60880(16) 0.24801(9) 0.0585(12) Uani 1 1 d . . . . .
O4H O 0.1048(5) 0.6775(3) 0.2029(3) 0.232(8) Uani 1 1 d . . . . .
O5A O 0.3777(2) 0.8927(3) 0.62365(14) 0.115(2) Uani 1 1 d . U . . .
O5AA O 0.1514(2) 0.6624(2) 0.65986(14) 0.108(2) Uani 1 1 d . . . . .
O5B O 0.35707(19) 0.92874(18) 0.49052(11) 0.0759(14) Uani 1 1 d . . . . .
O5E O 0.3722(2) 0.4199(3) 0.13742(13) 0.110(2) Uani 1 1 d . U . . .
O5F O 0.39311(12) 0.43068(16) 0.27375(9) 0.0554(11) Uani 1 1 d . . . . .
O6B O 0.12942(18) 0.85425(17) 0.48390(10) 0.0723(14) Uani 1 1 d . . . . .
O6F O 0.16315(13) 0.48155(15) 0.29525(8) 0.0548(11) Uani 1 1 d . . . . .
O7B O 0.28442(13) 1.05389(15) 0.44147(8) 0.0541(11) Uani 1 1 d . . . . .
O7D O 0.4249(3) 1.0449(3) 0.51519(17) 0.130(3) Uani 1 1 d D . . . .
O7F O 0.37558(12) 0.58030(14) 0.34190(8) 0.0494(10) Uani 1 1 d . . . . .
O7H O 0.50794(14) 0.4597(2) 0.23192(9) 0.0704(14) Uani 1 1 d . . . . .
O8A O 0.2777(2) 0.86408(19) 0.62165(11) 0.0873(16) Uani 1 1 d . U . . .
O8B O 0.22957(17) 0.78258(17) 0.41372(9) 0.0725(14) Uani 1 1 d . . . . .
O8D O 0.4747(3) 1.0053(6) 0.5227(2) 0.201(6) Uani 1 1 d . . . . .
O8E O 0.29085(16) 0.42964(16) 0.15624(10) 0.0708(13) Uani 1 1 d . U . . .
O8F O 0.23927(12) 0.35562(14) 0.35185(8) 0.0495(10) Uani 1 1 d . U . . .
O8H O 0.48383(14) 0.5224(2) 0.24840(11) 0.0789(15) Uani 1 1 d . . . . .
O9B O 0.13960(13) 1.03892(15) 0.39380(8) 0.0552(11) Uani 1 1 d . . . . .
O9F O 0.23662(15) 0.63187(15) 0.39091(10) 0.0654(13) Uani 1 1 d . . . . .
O10 O 0.4444(4) 0.6794(10) 0.3014(4) 0.318(14) Uani 1 1 d . . . . .
O10B O 0.19463(12) 0.99891(12) 0.39474(7) 0.0425(10) Uani 1 1 d . . . . .
O10F O 0.27876(14) 0.57729(13) 0.38663(8) 0.0459(11) Uani 1 1 d . . . . .
O11D O 0.1150(4) 0.7625(4) 0.6039(3) 0.203(5) Uani 1 1 d . U . . .
O11H O 0.10597(12) 0.37803(17) 0.25949(10) 0.0675(13) Uani 1 1 d . . . . .
O12D O 0.0607(5) 0.7796(5) 0.5846(3) 0.223(6) Uani 1 1 d D U . . .
O12H O 0.06418(15) 0.41902(18) 0.23914(10) 0.0714(14) Uani 1 1 d . . . . .
O15D O 0.3151(3) 1.1506(2) 0.55569(14) 0.107(2) Uani 1 1 d . U . . .
O16 O 0.1204(5) 0.7648(5) 0.6611(3) 0.218(5) Uiso 1 1 d . . . . .
O16D O 0.3544(3) 1.1635(3) 0.5238(2) 0.137(3) Uani 1 1 d . U . . .
O16H O 0.3913(4) 0.6948(4) 0.3131(3) 0.170(5) Uani 1 1 d . . . . .
O18W O 0.3613(2) 0.7791(2) 0.30639(16) 0.120(2) Uani 1 1 d . . . . .
O19D O 0.3302(3) 0.6897(2) 0.43897(17) 0.126(3) Uani 1 1 d . . . . .
O19H O 0.2107(2) 0.26763(17) 0.23647(14) 0.0940(19) Uani 1 1 d . . . . .
O19W O 0.2907(2) 0.71978(18) 0.37942(11) 0.0889(17) Uani 1 1 d . . . . .
O20D O 0.2662(2) 0.6936(2) 0.43877(13) 0.0943(18) Uani 1 1 d . . . . .
O20H O 0.2693(3) 0.2520(2) 0.22608(17) 0.119(3) Uani 1 1 d . . . . .
O23D O 0.0358(3) 1.0698(6) 0.43480(19) 0.209(7) Uani 1 1 d . . . . .
O23H O 0.1417(3) 0.7097(5) 0.3453(3) 0.225(7) Uani 1 1 d . U . . .
O23W O -0.00551(16) 0.3858(2) 0.31467(12) 0.0907(17) Uani 1 1 d . . . . .
O24D O 0.0893(2) 1.1001(3) 0.42785(15) 0.117(3) Uani 1 1 d . . . . .
O24H O 0.1962(3) 0.7191(2) 0.36578(16) 0.143(3) Uani 1 1 d . U . . .
O24W O 0.0768(2) 0.3444(3) 0.31237(16) 0.127(3) Uani 1 1 d . . . . .
O27D O 0.4363(4) 0.8677(6) 0.4481(3) 0.272(11) Uani 1 1 d . U . . .
O27H O 0.4587(4) 0.3475(3) 0.3083(2) 0.178(5) Uani 1 1 d . U . . .
O28D O 0.4404(4) 0.8212(5) 0.4155(3) 0.208(6) Uani 1 1 d D U . . .
O28H O 0.4405(6) 0.2922(4) 0.3319(3) 0.266(10) Uani 1 1 d . U . . .
O28W O 0.04090(14) 0.43935(19) 0.18210(10) 0.0734(14) Uani 1 1 d . . . . .
O29W O 0.00109(18) 0.52792(19) 0.19103(11) 0.0870(17) Uani 1 1 d . . . . .
O30W O 0.06892(14) 0.52649(19) 0.23422(12) 0.0821(16) Uani 1 1 d . . . . .
O31H O 0.02970(18) 0.4358(3) 0.35192(12) 0.100(2) Uani 1 1 d . . . . .
O32H O 0.06076(15) 0.4488(2) 0.31494(12) 0.0888(17) Uani 1 1 d . . . . .
O34W O 0.1726(2) 0.6926(2) 0.4233(3) 0.155(4) Uani 1 1 d . . . . .
O36W O 0.0803(6) 1.1799(7) 0.3985(3) 0.288(12) Uani 1 1 d . . . . .
O37W O 0.16367(15) 1.13999(15) 0.39397(10) 0.0674(13) Uani 1 1 d . . . . .
O38W O 0.0952(5) 1.1734(4) 0.3647(4) 0.134(6) Uani 0.5 1 d . . P A -1
O1TZ O 0.3795(5) 0.7566(9) 0.3698(4) 0.171(8) Uani 0.5 1 d . . P B -1
O39W O 0.0635(5) 1.1415(10) 0.3521(5) 0.207(14) Uani 0.5 1 d . . P A .
O40W O 0.04472(19) 1.0616(3) 0.38475(14) 0.122(3) Uani 1 1 d . . . . .
O59W O 0.1503(3) 0.6680(3) 0.60265(14) 0.156(4) Uani 1 1 d . . . . .
O60W O 0.2272(3) 0.7099(2) 0.61898(15) 0.144(4) Uani 1 1 d . . . . .
O84W O 0.5035(7) 0.9197(6) 0.5105(3) 0.283(11) Uani 1 1 d . . . . .
O85W O 0.5310(3) 0.9643(6) 0.5726(3) 0.215(6) Uani 1 1 d . . . . .
O86W O 0.5821(4) 0.9093(10) 0.5343(5) 0.38(2) Uani 1 1 d . . . . .
O87W O 0.5683(3) 1.0509(7) 0.5231(2) 0.235(8) Uani 1 1 d . . . . .
O92W O 0.2180(4) 0.7309(5) 0.6708(3) 0.108(4) Uiso 0.5 1 d . . P C .
N1B N 0.2049(3) 0.8789(2) 0.61262(14) 0.085(2) Uani 1 1 d . U . . .
H1B H 0.224267 0.896838 0.610626 0.102 Uiso 1 1 calc R . . . .
N1F N 0.22421(17) 0.4732(2) 0.16410(11) 0.0625(15) Uani 1 1 d . U . . .
H1F H 0.247319 0.482639 0.166383 0.075 Uiso 1 1 calc R . . . .
N2B N 0.26751(19) 0.9989(2) 0.57803(10) 0.0627(16) Uani 1 1 d . . . . .
H2B H 0.259319 0.971255 0.577057 0.075 Uiso 1 1 calc R . . . .
N2F N 0.31948(17) 0.56319(18) 0.19596(10) 0.0520(14) Uani 1 1 d . . . . .
H2F H 0.304868 0.539684 0.197490 0.062 Uiso 1 1 calc R . . . .
N3B N 0.2557(3) 0.8575(2) 0.55011(11) 0.0734(19) Uani 1 1 d . . . . .
H3B H 0.252046 0.886365 0.548201 0.088 Uiso 1 1 calc R . . . .
N3F N 0.28107(13) 0.42695(17) 0.22217(9) 0.0395(12) Uani 1 1 d . . . . .
H3F H 0.285771 0.453788 0.228161 0.047 Uiso 1 1 calc R . . . .
N4B N 0.20159(17) 0.98721(17) 0.52578(10) 0.0502(13) Uani 1 1 d . . . . .
H4B H 0.216607 0.964099 0.524100 0.060 Uiso 1 1 calc R . . . .
N4F N 0.26823(15) 0.56447(17) 0.25324(9) 0.0454(13) Uani 1 1 d . . . . .
H4F H 0.274619 0.536136 0.253985 0.054 Uiso 1 1 calc R . . . .
N5B N 0.29573(18) 0.9044(2) 0.49086(10) 0.0602(15) Uani 1 1 d . U . . .
H5B H 0.272547 0.914010 0.492566 0.072 Uiso 1 1 calc R . . . .
N5F N 0.32900(14) 0.43998(16) 0.27970(9) 0.0378(12) Uani 1 1 d . . . . .
H5F H 0.312480 0.461346 0.282184 0.045 Uiso 1 1 calc R . . . .
N6B N 0.17043(18) 0.91307(18) 0.47482(10) 0.0561(14) Uani 1 1 d . . . . .
H6B H 0.194334 0.919116 0.472548 0.067 Uiso 1 1 calc R . . . .
N6F N 0.22183(13) 0.51118(16) 0.30454(9) 0.0394(12) Uani 1 1 d . . . . .
H6F H 0.245411 0.503295 0.306556 0.047 Uiso 1 1 calc R . . . .
N7B N 0.27172(15) 0.97718(17) 0.43716(9) 0.0437(12) Uani 1 1 d . . . . .
H7B H 0.253285 0.957729 0.438100 0.052 Uiso 1 1 calc R . . . .
N7F N 0.34235(13) 0.51466(16) 0.33361(9) 0.0392(12) Uani 1 1 d . . . . .
H7F H 0.319800 0.505365 0.329374 0.047 Uiso 1 1 calc R . . . .
N8B N 0.20227(17) 0.85346(17) 0.41710(9) 0.0502(14) Uani 1 1 d . . . . .
H8B H 0.208088 0.881985 0.417586 0.060 Uiso 1 1 calc R . . . .
N8F N 0.24043(14) 0.43279(15) 0.35857(9) 0.0388(12) Uani 1 1 d . U . . .
H8F H 0.255802 0.454766 0.362366 0.047 Uiso 1 1 calc R . . . .
N17G N 0.33820(14) 0.47783(19) 0.20744(9) 0.0449(13) Uani 1 1 d . . . . .
N37G N 0.33367(13) 0.52746(16) 0.26700(8) 0.0387(11) Uani 1 1 d . U . . .
N47G N 0.25517(14) 0.43331(15) 0.28973(8) 0.0362(11) Uani 1 1 d . U . . .
N57G N 0.28010(14) 0.56165(15) 0.32135(8) 0.0372(11) Uani 1 1 d . U . . .
N67G N 0.31512(13) 0.43323(15) 0.34539(8) 0.0334(11) Uani 1 1 d . . . . .
N77G N 0.22114(13) 0.51745(15) 0.37188(8) 0.0361(11) Uani 1 1 d . U . . .
C1B C 0.2126(4) 0.8348(3) 0.62001(16) 0.091(3) Uani 1 1 d . U . . .
C1C C 0.16707(15) 0.89821(10) 0.60785(9) 0.086(3) Uani 1 1 d . . . . .
C2C C 0.13199(18) 0.87666(14) 0.61167(10) 0.115(4) Uani 1 1 d G . . . .
H2C H 0.131160 0.845488 0.615089 0.138 Uiso 1 1 calc R . . . .
C3C C 0.09817(15) 0.9017(2) 0.61039(10) 0.111(4) Uani 1 1 d G . . . .
H3C H 0.074700 0.887261 0.612944 0.133 Uiso 1 1 calc R . . . .
C4C C 0.09941(10) 0.9483(2) 0.60528(9) 0.090(3) Uani 1 1 d G . . . .
C5C C 0.13449(10) 0.96982(14) 0.60146(6) 0.087(3) Uani 1 1 d G . . . .
C6C C 0.16832(11) 0.94480(10) 0.60274(5) 0.067(2) Uani 1 1 d G . . . .
N7C N 0.20339(10) 0.96635(12) 0.59892(7) 0.0701(17) Uani 1 1 d G . . . .
C8C C 0.20464(12) 1.01293(12) 0.59381(8) 0.062(2) Uani 1 1 d G . . . .
C9C C 0.17081(14) 1.03796(10) 0.59253(8) 0.066(2) Uani 1 1 d G . . . .
H9C H 0.171649 1.069130 0.589108 0.080 Uiso 1 1 calc R . . . .
C10C C 0.13574(12) 1.01641(14) 0.59635(8) 0.086(3) Uani 1 1 d G . . . .
H10C H 0.113106 1.033154 0.595488 0.103 Uiso 1 1 calc R . . . .
C1D C 0.0586(3) 0.9715(5) 0.60093(19) 0.129(5) Uani 1 1 d . . . . .
H1DA H 0.060696 0.996419 0.588561 0.154 Uiso 1 1 calc R . . . .
H1DB H 0.040449 0.949382 0.594220 0.154 Uiso 1 1 calc R . . . .
C1E C 0.4501(6) 0.3321(7) 0.0978(7) 0.31(2) Uani 1 1 d . U . . .
H1EA H 0.475160 0.335746 0.105190 0.464 Uiso 1 1 calc GR . . . .
H1EB H 0.452074 0.331068 0.079168 0.464 Uiso 1 1 calc GR . . . .
H1EC H 0.438853 0.304230 0.103972 0.464 Uiso 1 1 calc GR . . . .
C1F C 0.2212(3) 0.4292(3) 0.15634(14) 0.075(2) Uani 1 1 d . U . . .
C1G C 0.19465(11) 0.50704(12) 0.16922(7) 0.066(2) Uani 1 1 d . . . . .
C2G C 0.15563(12) 0.50003(16) 0.16537(8) 0.087(3) Uani 1 1 d G . . . .
H2G H 0.146562 0.471075 0.161201 0.105 Uiso 1 1 calc R . . . .
C3G C 0.13014(9) 0.5363(2) 0.16776(9) 0.080(2) Uani 1 1 d G . . . .
H3G H 0.104033 0.531606 0.165187 0.096 Uiso 1 1 calc R . . . .
C4G C 0.14369(8) 0.57957(17) 0.17399(9) 0.092(3) Uani 1 1 d G . . . .
C5G C 0.18272(8) 0.58658(13) 0.17784(6) 0.070(2) Uani 1 1 d G . . . .
C6G C 0.20820(8) 0.55032(11) 0.17545(5) 0.068(2) Uani 1 1 d G . . . .
N7G N 0.24723(8) 0.55733(13) 0.17930(7) 0.0629(17) Uani 1 1 d G . . . .
C8G C 0.26077(9) 0.60060(14) 0.18553(7) 0.066(2) Uani 1 1 d G . . . .
C9G C 0.23529(13) 0.63687(12) 0.18792(8) 0.083(3) Uani 1 1 d G . . . .
H9G H 0.244357 0.665824 0.192091 0.100 Uiso 1 1 calc R . . . .
C10G C 0.19627(12) 0.62986(12) 0.18407(9) 0.082(3) Uani 1 1 d G . . . .
H10G H 0.179218 0.654126 0.185672 0.099 Uiso 1 1 calc R . . . .
C1H C 0.1124(3) 0.6177(4) 0.1744(2) 0.106(3) Uani 1 1 d D . . . .
H1HA H 0.121221 0.643365 0.164115 0.127 Uiso 1 1 calc R . . . .
H1HB H 0.089176 0.606043 0.166471 0.127 Uiso 1 1 calc R . . . .
C2B C 0.2410(2) 1.0292(3) 0.58657(14) 0.067(2) Uani 1 1 d . . . . .
C2D C 0.0450(3) 0.9898(5) 0.6279(2) 0.093(3) Uani 1 1 d . . . . .
C2F C 0.3007(2) 0.6040(3) 0.19064(13) 0.066(2) Uani 1 1 d . . . . .
C2H C 0.1033(3) 0.6341(5) 0.2017(3) 0.126(5) Uani 1 1 d D . . . .
C3A C 0.4430(5) 0.9268(7) 0.6176(4) 0.173(6) Uani 1 1 d D U . . .
H3AA H 0.444824 0.906043 0.602960 0.208 Uiso 1 1 calc R . . . .
H3AB H 0.456507 0.954952 0.613731 0.208 Uiso 1 1 calc R . . . .
C3B C 0.2923(4) 0.8458(3) 0.55236(13) 0.085(3) Uani 1 1 d . . . . .
C3E C 0.4375(4) 0.3937(4) 0.1276(3) 0.145(5) Uani 1 1 d . U . . .
H3EA H 0.463542 0.404404 0.124805 0.173 Uiso 1 1 calc R . . . .
H3EB H 0.437779 0.372072 0.141897 0.173 Uiso 1 1 calc R . . . .
C3F C 0.31181(17) 0.4044(2) 0.21359(11) 0.0404(15) Uani 1 1 d . . . . .
C4A C 0.3992(4) 0.9357(5) 0.6263(3) 0.139(4) Uani 1 1 d . U . . .
H4AA H 0.398446 0.946011 0.644254 0.167 Uiso 1 1 calc R . . . .
H4AB H 0.387787 0.959100 0.615483 0.167 Uiso 1 1 calc R . . . .
C4B C 0.1646(3) 0.9771(3) 0.53290(14) 0.069(2) Uani 1 1 d . . . . .
C4E C 0.4120(3) 0.4328(4) 0.1339(2) 0.101(3) Uani 1 1 d . U . . .
H4EA H 0.421145 0.447236 0.149702 0.121 Uiso 1 1 calc R . . . .
H4EB H 0.413653 0.455062 0.120004 0.121 Uiso 1 1 calc R . . . .
C4F C 0.23136(17) 0.5715(2) 0.24744(11) 0.0381(14) Uani 1 1 d . . . . .
C5B C 0.3236(3) 0.9372(2) 0.49335(12) 0.0580(17) Uani 1 1 d . U . . .
C5D C 0.4299(3) 1.0066(5) 0.55704(19) 0.115(4) Uani 1 1 d . . . . .
H5DA H 0.439245 1.029703 0.568984 0.138 Uiso 1 1 calc R . . . .
H5DB H 0.441745 0.977815 0.561844 0.138 Uiso 1 1 calc R . . . .
C5F C 0.3650(2) 0.4547(2) 0.27550(11) 0.0432(15) Uani 1 1 d . . . . .
C5H C 0.4784(2) 0.5118(4) 0.20218(16) 0.082(2) Uani 1 1 d D . . . .
H5HA H 0.493977 0.537425 0.196624 0.098 Uiso 1 1 calc R . . . .
H5HB H 0.482643 0.486864 0.190105 0.098 Uiso 1 1 calc R . . . .
C6A C 0.3378(3) 0.8992(3) 0.62553(15) 0.082(2) Uani 1 1 d . U . . .
H6AA H 0.329615 0.920019 0.611961 0.099 Uiso 1 1 calc R . . . .
H6AB H 0.331926 0.913211 0.642147 0.099 Uiso 1 1 calc R . . . .
C6B C 0.1626(3) 0.8691(3) 0.48009(13) 0.063(2) Uani 1 1 d . . . . .
C6D C 0.4428(4) 1.0192(6) 0.5293(3) 0.132(5) Uani 1 1 d D . . . .
C6E C 0.3469(3) 0.4601(5) 0.13780(19) 0.111(3) Uani 1 1 d . U . . .
H6EA H 0.350504 0.475687 0.154251 0.133 Uiso 1 1 calc R . . . .
H6EB H 0.355181 0.480740 0.124174 0.133 Uiso 1 1 calc R . . . .
C6F C 0.19811(18) 0.4773(2) 0.29731(10) 0.0395(15) Uani 1 1 d . . . . .
C6H C 0.49071(19) 0.4971(3) 0.22916(15) 0.064(2) Uani 1 1 d . . . . .
C7 C 0.4955(8) 0.9146(14) 0.6469(8) 0.340(19) Uiso 1 1 d D . . . .
H7A H 0.510399 0.889187 0.640712 0.509 Uiso 1 1 calc GR . . . .
H7C H 0.498302 0.917154 0.665375 0.509 Uiso 1 1 calc GR . . . .
H7D H 0.504359 0.942117 0.638726 0.509 Uiso 1 1 calc GR . . . .
C7A C 0.3166(3) 0.8576(3) 0.62324(16) 0.088(2) Uani 1 1 d . U . . .
H7AA H 0.325192 0.841441 0.607829 0.106 Uiso 1 1 calc R . . . .
H7AB H 0.322144 0.838470 0.638174 0.106 Uiso 1 1 calc R . . . .
C7B C 0.26244(19) 1.0203(2) 0.44312(11) 0.0451(16) Uani 1 1 d . . . . .
C7E C 0.3058(3) 0.4516(4) 0.13440(19) 0.102(3) Uani 1 1 d . U . . .
H7EA H 0.292569 0.480399 0.131777 0.123 Uiso 1 1 calc R . . . .
H7EB H 0.301744 0.432820 0.119127 0.123 Uiso 1 1 calc R . . . .
C7F C 0.34688(19) 0.5613(2) 0.33488(11) 0.0416(15) Uani 1 1 d . . . . .
C8B C 0.2335(2) 0.8240(2) 0.41572(11) 0.0560(19) Uani 1 1 d . . . . .
C8F C 0.25762(19) 0.39118(19) 0.35337(11) 0.0413(15) Uani 1 1 d . U . . .
C9A C 0.2550(4) 0.8244(3) 0.62227(18) 0.099(3) Uani 1 1 d . U . . .
H9AA H 0.259681 0.808334 0.638441 0.118 Uiso 1 1 calc R . . . .
H9AB H 0.262547 0.804533 0.608094 0.118 Uiso 1 1 calc R . . . .
C9B C 0.15695(19) 1.0031(2) 0.39761(11) 0.0444(16) Uani 1 1 d . . . . .
C9D C 0.1104(4) 0.7622(4) 0.5558(3) 0.141(5) Uani 1 1 d D U . . .
H9DA H 0.092309 0.774079 0.543210 0.170 Uiso 1 1 calc R . . . .
H9DB H 0.114710 0.730089 0.552140 0.170 Uiso 1 1 calc R . . . .
C9E C 0.2579(3) 0.4019(3) 0.15356(14) 0.077(2) Uani 1 1 d . U . . .
H9EA H 0.258465 0.378124 0.166683 0.092 Uiso 1 1 calc R . . . .
H9EB H 0.258325 0.387300 0.136634 0.092 Uiso 1 1 calc R . . . .
C9F C 0.2449(2) 0.5921(2) 0.38596(11) 0.0413(15) Uani 1 1 d . . . . .
C9H C 0.11910(19) 0.3959(3) 0.21475(13) 0.0613(19) Uani 1 1 d D . . . .
H9HA H 0.109399 0.418248 0.202489 0.074 Uiso 1 1 calc R . . . .
H9HB H 0.115830 0.365923 0.207022 0.074 Uiso 1 1 calc R . . . .
C10D C 0.0948(7) 0.7680(5) 0.5832(4) 0.180(6) Uani 1 1 d D U . . .
C10H C 0.09527(18) 0.3984(2) 0.23954(13) 0.0480(16) Uani 1 1 d D . . . .
C11C C 0.30663(10) 1.00458(11) 0.57035(7) 0.0590(18) Uani 1 1 d . . . . .
C12C C 0.32834(13) 1.04424(10) 0.57229(8) 0.068(2) Uani 1 1 d G . . . .
H12C H 0.316655 1.071603 0.576924 0.082 Uiso 1 1 calc R . . . .
C13C C 0.36752(13) 1.04300(13) 0.56731(9) 0.084(2) Uani 1 1 d G . . . .
H13C H 0.382045 1.069539 0.568611 0.101 Uiso 1 1 calc R . . . .
C14C C 0.38498(10) 1.00210(15) 0.56038(8) 0.081(2) Uani 1 1 d G . . . .
C15C C 0.36327(9) 0.96244(12) 0.55844(6) 0.076(2) Uani 1 1 d G . . . .
C16C C 0.32409(9) 0.96368(10) 0.56342(5) 0.0597(18) Uani 1 1 d G . . . .
N17C N 0.30237(11) 0.92402(11) 0.56148(7) 0.0669(17) Uani 1 1 d G . . . .
C18C C 0.31984(16) 0.88312(10) 0.55455(7) 0.085(3) Uani 1 1 d G . . . .
C19C C 0.35902(16) 0.88188(12) 0.54957(8) 0.098(3) Uani 1 1 d G . . . .
H19C H 0.370700 0.854517 0.544939 0.118 Uiso 1 1 calc R . . . .
C20C C 0.38073(12) 0.92154(15) 0.55152(8) 0.091(3) Uani 1 1 d G . . . .
H20C H 0.406943 0.920713 0.548183 0.109 Uiso 1 1 calc R . . . .
C11G C 0.35882(19) 0.5547(2) 0.19921(11) 0.0511(17) Uani 1 1 d . . . . .
C12G C 0.3871(2) 0.5857(3) 0.19699(13) 0.069(2) Uani 1 1 d . . . . .
H12G H 0.381569 0.616435 0.194367 0.083 Uiso 1 1 calc R . . . .
C13D C 0.2869(3) 1.1534(3) 0.5146(3) 0.114(4) Uani 1 1 d . U . . .
H13A H 0.295797 1.156471 0.496836 0.136 Uiso 1 1 calc R . . . .
H13B H 0.270653 1.179484 0.518403 0.136 Uiso 1 1 calc R . . . .
C13G C 0.4257(2) 0.5703(3) 0.19875(14) 0.075(3) Uani 1 1 d . . . . .
H13G H 0.444964 0.592256 0.198038 0.090 Uiso 1 1 calc R . . . .
C13H C 0.3994(3) 0.6783(3) 0.2699(2) 0.102(3) Uani 1 1 d D . . . .
H13D H 0.392641 0.708669 0.263913 0.123 Uiso 1 1 calc R . . . .
H13E H 0.419596 0.667112 0.258663 0.123 Uiso 1 1 calc R . . . .
C14D C 0.3220(5) 1.1547(3) 0.5330(4) 0.127(4) Uani 1 1 d . U . . .
C14G C 0.4367(2) 0.5253(3) 0.20143(13) 0.0614(19) Uani 1 1 d D . . . .
C14H C 0.4155(5) 0.6828(6) 0.2965(3) 0.138(6) Uani 1 1 d D . . . .
C15G C 0.40712(19) 0.4934(2) 0.20459(11) 0.0522(17) Uani 1 1 d . . . . .
C16G C 0.36772(18) 0.5071(2) 0.20439(11) 0.0463(16) Uani 1 1 d . . . . .
C17D C 0.2996(4) 0.7095(3) 0.47809(17) 0.097(3) Uani 1 1 d . . . . .
H17A H 0.323637 0.698818 0.485408 0.116 Uiso 1 1 calc R . . . .
H17B H 0.278815 0.694925 0.487448 0.116 Uiso 1 1 calc R . . . .
C17H C 0.2552(3) 0.2646(2) 0.27116(16) 0.081(2) Uani 1 1 d D . . . .
H17C H 0.272496 0.239547 0.275109 0.097 Uiso 1 1 calc R . . . .
H17D H 0.232873 0.261753 0.282294 0.097 Uiso 1 1 calc R . . . .
C18D C 0.2976(4) 0.6965(2) 0.44967(19) 0.089(3) Uani 1 1 d . . . . .
C18G C 0.34580(16) 0.4346(2) 0.21068(11) 0.0383(14) Uani 1 1 d . . . . .
C18H C 0.2427(3) 0.2617(2) 0.24230(19) 0.080(3) Uani 1 1 d D . . . .
C19G C 0.38428(18) 0.4167(2) 0.21030(12) 0.0511(16) Uani 1 1 d . . . . .
H19G H 0.388553 0.385429 0.211672 0.061 Uiso 1 1 calc R . . . .
C20G C 0.41376(19) 0.4455(3) 0.20794(12) 0.0554(17) Uani 1 1 d . . . . .
H20G H 0.438748 0.434413 0.208483 0.066 Uiso 1 1 calc R . . . .
C21C C 0.22113(14) 0.83115(13) 0.55027(8) 0.087(3) Uani 1 1 d . . . . .
C22C C 0.21860(19) 0.78465(12) 0.55539(9) 0.104(4) Uani 1 1 d G . . . .
H22C H 0.240817 0.767429 0.557435 0.125 Uiso 1 1 calc R . . . .
C23C C 0.1829(2) 0.76388(10) 0.55747(10) 0.159(7) Uani 1 1 d G . . . .
H23C H 0.181191 0.732769 0.560903 0.191 Uiso 1 1 calc R . . . .
C24C C 0.14968(18) 0.78962(12) 0.55442(10) 0.117(4) Uani 1 1 d G . . . .
C25C C 0.15220(13) 0.83612(11) 0.54929(7) 0.096(3) Uani 1 1 d G . . . .
C26C C 0.18793(12) 0.85689(9) 0.54722(5) 0.080(3) Uani 1 1 d G . . . .
N27C N 0.19045(12) 0.90339(10) 0.54209(7) 0.076(2) Uani 1 1 d G . . . .
C28C C 0.15726(14) 0.92913(11) 0.53904(8) 0.068(2) Uani 1 1 d G . . . .
C29C C 0.12153(13) 0.90837(16) 0.54112(9) 0.088(3) Uani 1 1 d G . . . .
H29C H 0.099318 0.925587 0.539076 0.106 Uiso 1 1 calc R . . . .
C30C C 0.11900(12) 0.86186(17) 0.54624(9) 0.106(4) Uani 1 1 d G . . . .
H30C H 0.095103 0.847970 0.547635 0.128 Uiso 1 1 calc R . . . .
C21D C 0.0812(3) 1.0768(3) 0.47089(15) 0.084(3) Uani 1 1 d . . . . .
H21A H 0.094771 1.102644 0.478293 0.101 Uiso 1 1 calc R . . . .
H21B H 0.058415 1.071365 0.481248 0.101 Uiso 1 1 calc R . . . .
C21G C 0.24152(6) 0.41385(8) 0.22304(6) 0.0416(15) Uani 1 1 d . . . . .
C22G C 0.22564(9) 0.37198(7) 0.21624(7) 0.0486(16) Uani 1 1 d G . . . .
H22G H 0.241500 0.347071 0.213036 0.058 Uiso 1 1 calc R . . . .
C23G C 0.18607(9) 0.36734(8) 0.21424(7) 0.0479(15) Uani 1 1 d G . . . .
H23G H 0.175449 0.339323 0.209693 0.058 Uiso 1 1 calc R . . . .
C24G C 0.16237(7) 0.40457(9) 0.21904(7) 0.0508(17) Uani 1 1 d G . . . .
C25G C 0.17824(5) 0.44644(7) 0.22584(4) 0.0386(14) Uani 1 1 d G . . . .
C26G C 0.21782(5) 0.45108(7) 0.22784(4) 0.0362(14) Uani 1 1 d G . . . .
N27G N 0.23369(6) 0.49295(8) 0.23464(6) 0.0404(12) Uani 1 1 d G . . . .
C28G C 0.20999(8) 0.53018(7) 0.23943(6) 0.0428(15) Uani 1 1 d G . . . .
C29G C 0.17042(8) 0.52554(8) 0.23743(6) 0.0486(17) Uani 1 1 d G . . . .
H29G H 0.154561 0.550446 0.240640 0.058 Uiso 1 1 calc R . . . .
C30G C 0.15454(6) 0.48367(9) 0.23063(6) 0.0457(15) Uani 1 1 d G . . . .
H30G H 0.128066 0.480562 0.229293 0.055 Uiso 1 1 calc R . . . .
C21H C 0.1993(2) 0.7032(3) 0.32224(16) 0.072(2) Uani 1 1 d D U . . .
H21C H 0.223972 0.718592 0.322808 0.087 Uiso 1 1 calc R . . . .
H21D H 0.184636 0.716166 0.308009 0.087 Uiso 1 1 calc R . . . .
C22D C 0.0696(4) 1.0878(4) 0.4426(3) 0.116(4) Uani 1 1 d . . . . .
C22H C 0.1781(3) 0.7112(3) 0.3477(2) 0.091(3) Uani 1 1 d D U . . .
C25D C 0.4146(3) 0.8934(4) 0.4073(3) 0.111(4) Uani 1 1 d D . . . .
H25A H 0.410066 0.877913 0.390873 0.133 Uiso 1 1 calc R . . . .
H25B H 0.432100 0.918511 0.403954 0.133 Uiso 1 1 calc R . . . .
C25H C 0.4460(3) 0.3656(4) 0.3506(3) 0.112(3) Uani 1 1 d D U . . .
H25C H 0.437417 0.348668 0.365724 0.134 Uiso 1 1 calc R . . . .
H25D H 0.471307 0.377633 0.354447 0.134 Uiso 1 1 calc R . . . .
C26D C 0.4314(3) 0.8639(5) 0.4240(3) 0.129(4) Uani 1 1 d D . . . .
C26H C 0.4491(4) 0.3326(4) 0.3274(3) 0.130(4) Uani 1 1 d . U . . .
C29D C 0.0374(4) 0.8351(6) 0.4246(4) 0.174(7) Uani 1 1 d . U . . .
C29H C 0.08230(19) 0.4891(3) 0.35336(18) 0.080(2) Uani 1 1 d D . . . .
H29A H 0.081607 0.518211 0.344357 0.096 Uiso 1 1 calc R . . . .
H29B H 0.072515 0.494023 0.370788 0.096 Uiso 1 1 calc R . . . .
C30H C 0.0556(2) 0.4556(3) 0.33920(18) 0.083(2) Uani 1 1 d D . . . .
C31C C 0.21842(9) 1.03013(11) 0.52084(7) 0.062(2) Uani 1 1 d . . . . .
C32C C 0.20228(11) 1.07237(13) 0.52652(8) 0.070(2) Uani 1 1 d G . . . .
H32C H 0.176734 1.074261 0.531626 0.084 Uiso 1 1 calc R . . . .
C33C C 0.22431(13) 1.11177(10) 0.52457(8) 0.080(3) Uani 1 1 d G . . . .
H33C H 0.213515 1.140034 0.528370 0.096 Uiso 1 1 calc R . . . .
C34C C 0.26249(13) 1.10894(8) 0.51694(8) 0.088(3) Uani 1 1 d G U . . .
C35C C 0.27863(10) 1.06671(8) 0.51126(6) 0.0594(19) Uani 1 1 d G . . . .
C36C C 0.25660(9) 1.02730(8) 0.51321(5) 0.061(2) Uani 1 1 d G . . . .
N37C N 0.27274(10) 0.98506(8) 0.50753(6) 0.0590(16) Uani 1 1 d G . . . .
C38C C 0.31092(10) 0.98223(11) 0.49990(7) 0.0573(18) Uani 1 1 d G U . . .
C39C C 0.33295(9) 1.02163(13) 0.49795(8) 0.068(2) Uani 1 1 d G . . . .
H39C H 0.358498 1.019738 0.492844 0.081 Uiso 1 1 calc R . . . .
C40C C 0.31681(10) 1.06387(11) 0.50363(8) 0.073(2) Uani 1 1 d G . . . .
H40C H 0.331559 1.090237 0.502324 0.088 Uiso 1 1 calc R . . . .
C31G C 0.29798(19) 0.5944(2) 0.25827(10) 0.0460(14) Uani 1 1 d . U . . .
C32G C 0.2960(2) 0.6426(2) 0.25675(12) 0.0538(16) Uani 1 1 d . U . . .
H32G H 0.272835 0.657122 0.253358 0.065 Uiso 1 1 calc R . . . .
C33G C 0.3292(2) 0.6678(2) 0.26039(17) 0.070(2) Uani 1 1 d . U . . .
H33G H 0.327673 0.699327 0.258796 0.084 Uiso 1 1 calc R . . . .
C34G C 0.3654(2) 0.6485(3) 0.26639(16) 0.0681(19) Uani 1 1 d . U . . .
C35G C 0.36799(19) 0.5997(2) 0.26792(13) 0.0546(16) Uani 1 1 d . U . . .
C36G C 0.33389(18) 0.5728(2) 0.26459(11) 0.0421(13) Uani 1 1 d . U . . .
C38G C 0.36658(17) 0.5065(2) 0.27241(10) 0.0402(14) Uani 1 1 d . U . . .
C39G C 0.40193(19) 0.5297(2) 0.27462(13) 0.0521(16) Uani 1 1 d . U . . .
H39G H 0.424728 0.513794 0.277066 0.063 Uiso 1 1 calc R . . . .
C40G C 0.4016(2) 0.5769(3) 0.27304(15) 0.0648(18) Uani 1 1 d . U . . .
H40G H 0.424252 0.593242 0.275436 0.078 Uiso 1 1 calc R . . . .
C41C C 0.29949(9) 0.85715(10) 0.48592(7) 0.065(2) Uani 1 1 d . . . . .
C42C C 0.33329(9) 0.83197(14) 0.48550(8) 0.074(2) Uani 1 1 d G . . . .
H42C H 0.356836 0.846757 0.486694 0.088 Uiso 1 1 calc R . . . .
C43C C 0.33190(10) 0.78470(14) 0.48329(8) 0.073(2) Uani 1 1 d G . . . .
H43C H 0.354512 0.767852 0.483006 0.088 Uiso 1 1 calc R . . . .
C44C C 0.29671(12) 0.76260(10) 0.48150(7) 0.091(3) Uani 1 1 d G . . . .
C45C C 0.26291(10) 0.78777(8) 0.48192(5) 0.0587(18) Uani 1 1 d G . . . .
C46C C 0.26430(9) 0.83505(8) 0.48413(5) 0.060(2) Uani 1 1 d G . . . .
N47C N 0.23051(9) 0.86022(9) 0.48454(7) 0.0567(15) Uani 1 1 d G . . . .
C48C C 0.19532(9) 0.83813(12) 0.48275(7) 0.064(2) Uani 1 1 d G . . . .
C49C C 0.19392(10) 0.79085(12) 0.48054(7) 0.072(2) Uani 1 1 d G . . . .
H49C H 0.170379 0.776067 0.479347 0.087 Uiso 1 1 calc R . . . .
C50C C 0.22772(12) 0.76567(9) 0.48013(7) 0.080(3) Uani 1 1 d G . . . .
H50C H 0.226788 0.734045 0.478647 0.096 Uiso 1 1 calc R . . . .
C41G C 0.31407(17) 0.39637(19) 0.28071(11) 0.0398(14) Uani 1 1 d . U . . .
C42G C 0.3345(2) 0.3561(2) 0.27694(12) 0.0548(16) Uani 1 1 d . U . . .
H42G H 0.361095 0.356859 0.275235 0.066 Uiso 1 1 calc R . . . .
C43G C 0.3147(3) 0.3140(2) 0.27571(14) 0.0677(19) Uani 1 1 d . U . . .
H43G H 0.328824 0.287148 0.274226 0.081 Uiso 1 1 calc R . . . .
C44G C 0.2758(2) 0.3112(2) 0.27662(12) 0.0590(17) Uani 1 1 d . U . . .
C45G C 0.2544(2) 0.3508(2) 0.28171(12) 0.0484(15) Uani 1 1 d . U . . .
C46G C 0.27434(18) 0.3929(2) 0.28415(10) 0.0412(14) Uani 1 1 d . U . . .
C48G C 0.21752(18) 0.4324(2) 0.29184(10) 0.0406(14) Uani 1 1 d . U . . .
C49G C 0.19556(19) 0.3925(2) 0.28903(12) 0.0519(16) Uani 1 1 d . U . . .
H49G H 0.168959 0.393149 0.290312 0.062 Uiso 1 1 calc R . . . .
C50G C 0.2147(2) 0.3525(2) 0.28433(12) 0.0545(16) Uani 1 1 d . U . . .
H50G H 0.200709 0.325623 0.282843 0.065 Uiso 1 1 calc R . . . .
C51C C 0.14535(9) 0.95128(9) 0.47241(7) 0.0563(18) Uani 1 1 d . . . . .
C52C C 0.10671(9) 0.95335(13) 0.47898(7) 0.070(2) Uani 1 1 d G . . . .
H52C H 0.093679 0.926889 0.483668 0.084 Uiso 1 1 calc R . . . .
C53C C 0.08754(8) 0.99496(15) 0.47854(8) 0.074(2) Uani 1 1 d G . . . .
H53C H 0.061689 0.996344 0.482933 0.089 Uiso 1 1 calc R . . . .
C54C C 0.10701(8) 1.03451(12) 0.47153(8) 0.077(2) Uani 1 1 d G . . . .
C55C C 0.14565(7) 1.03244(9) 0.46496(5) 0.0529(17) Uani 1 1 d G . . . .
C56C C 0.16482(7) 0.99083(8) 0.46540(4) 0.0493(16) Uani 1 1 d G . . . .
N57C N 0.20346(7) 0.98876(9) 0.45883(6) 0.0473(13) Uani 1 1 d G . . . .
C58C C 0.22293(7) 1.02831(11) 0.45182(6) 0.0409(15) Uani 1 1 d G . . . .
C59C C 0.20377(10) 1.06992(9) 0.45138(7) 0.0580(18) Uani 1 1 d G . . . .
H59C H 0.216796 1.096378 0.446686 0.070 Uiso 1 1 calc R . . . .
C60C C 0.16513(10) 1.07199(8) 0.45795(7) 0.0607(18) Uani 1 1 d G . . . .
H60C H 0.152305 1.099829 0.457651 0.073 Uiso 1 1 calc R . . . .
C51G C 0.21416(16) 0.5567(2) 0.30924(10) 0.0390(13) Uani 1 1 d . U . . .
C52G C 0.1794(2) 0.5769(3) 0.30678(13) 0.0576(16) Uani 1 1 d . U . . .
H52G H 0.157907 0.559483 0.302821 0.069 Uiso 1 1 calc R . . . .
C53G C 0.1759(2) 0.6251(3) 0.31027(14) 0.0633(18) Uani 1 1 d . U . . .
H53G H 0.152071 0.638556 0.307493 0.076 Uiso 1 1 calc R . . . .
C54G C 0.2055(2) 0.6522(2) 0.31742(12) 0.0538(16) Uani 1 1 d . U . . .
C55G C 0.24232(19) 0.6319(2) 0.32061(11) 0.0478(14) Uani 1 1 d . U . . .
C56G C 0.24648(17) 0.5836(2) 0.31748(10) 0.0376(13) Uani 1 1 d . U . . .
C58G C 0.31013(17) 0.58641(19) 0.32835(11) 0.0398(14) Uani 1 1 d . U . . .
C59G C 0.3100(2) 0.6338(2) 0.33050(12) 0.0501(15) Uani 1 1 d . U . . .
H59G H 0.332305 0.649784 0.334509 0.060 Uiso 1 1 calc R . . . .
C60G C 0.2761(2) 0.6561(2) 0.32654(13) 0.0540(15) Uani 1 1 d . U . . .
H60G H 0.275351 0.687775 0.327784 0.065 Uiso 0.5 1 calc R . P . .
C61C C 0.30760(9) 0.95926(8) 0.42954(7) 0.0433(15) Uani 1 1 d . . . . .
C62C C 0.34237(11) 0.98250(10) 0.42972(8) 0.0638(19) Uani 1 1 d G . . . .
H62C H 0.343022 1.013436 0.433774 0.077 Uiso 1 1 calc R . . . .
C63C C 0.37615(9) 0.95950(14) 0.42385(9) 0.080(2) Uani 1 1 d G . . . .
H63C H 0.399414 0.975046 0.423975 0.096 Uiso 1 1 calc R . . . .
C64C C 0.37517(7) 0.91325(14) 0.41780(9) 0.089(3) Uani 1 1 d DG . . . .
C65C C 0.34041(7) 0.89001(10) 0.41762(6) 0.070(2) Uani 1 1 d G . . . .
C66C C 0.30662(7) 0.91301(8) 0.42349(4) 0.0479(16) Uani 1 1 d G . . . .
N67C N 0.27186(7) 0.88977(9) 0.42331(6) 0.0511(14) Uani 1 1 d G . . . .
C68C C 0.27088(10) 0.84353(9) 0.41725(7) 0.0474(16) Uani 1 1 d G . . . .
C69C C 0.30466(12) 0.82053(8) 0.41138(8) 0.068(2) Uani 1 1 d G . . . .
H69C H 0.304006 0.789589 0.407334 0.082 Uiso 1 1 calc R . . . .
C70C C 0.33943(10) 0.84377(10) 0.41157(8) 0.072(2) Uani 1 1 d G . . . .
H70C H 0.362033 0.828378 0.407637 0.087 Uiso 1 1 calc R . . . .
C61G C 0.36934(17) 0.48033(19) 0.33826(11) 0.0377(14) Uani 1 1 d . . . . .
C62G C 0.40868(18) 0.4862(2) 0.33772(12) 0.0518(17) Uani 1 1 d . . . . .
H62G H 0.419135 0.514881 0.334511 0.062 Uiso 1 1 calc R . . . .
C63G C 0.43248(19) 0.4489(3) 0.34201(13) 0.0582(18) Uani 1 1 d . . . . .
H63G H 0.458861 0.453607 0.342076 0.070 Uiso 1 1 calc R . . . .
C64G C 0.4190(2) 0.4050(3) 0.34619(15) 0.068(2) Uani 1 1 d D . . . .
C65G C 0.3784(2) 0.3983(2) 0.34621(12) 0.0507(17) Uani 1 1 d . . . . .
C66G C 0.35414(18) 0.4362(2) 0.34357(11) 0.0431(15) Uani 1 1 d . . . . .
C68G C 0.29977(17) 0.39264(19) 0.35035(10) 0.0366(14) Uani 1 1 d . . . . .
C69G C 0.3210(2) 0.3534(2) 0.35308(11) 0.0491(17) Uani 1 1 d . . . . .
H69G H 0.308926 0.325545 0.356154 0.059 Uiso 1 1 calc R . . . .
C70G C 0.3603(2) 0.3557(2) 0.35121(12) 0.0533(17) Uani 1 1 d . . . . .
H70G H 0.374995 0.329497 0.353222 0.064 Uiso 1 1 calc R . . . .
C71C C 0.16280(10) 0.84418(9) 0.41782(7) 0.0531(17) Uani 1 1 d . . . . .
C72C C 0.14530(14) 0.80261(8) 0.42324(9) 0.080(2) Uani 1 1 d G . . . .
H72C H 0.160143 0.776490 0.425379 0.096 Uiso 1 1 calc R . . . .
C73C C 0.10562(14) 0.80008(10) 0.42547(10) 0.103(3) Uani 1 1 d G . . . .
H73C H 0.093911 0.772260 0.429096 0.124 Uiso 1 1 calc R . . . .
C74C C 0.08343(11) 0.83911(13) 0.42228(10) 0.111(3) Uani 1 1 d G U . . .
C75C C 0.10093(8) 0.88069(11) 0.41686(7) 0.071(2) Uani 1 1 d G . . . .
C76C C 0.14061(7) 0.88322(8) 0.41463(5) 0.0518(17) Uani 1 1 d G . . . .
N77C N 0.15811(8) 0.92480(9) 0.40921(6) 0.0454(13) Uani 1 1 d G . . . .
C78C C 0.13593(10) 0.96383(8) 0.40602(7) 0.0575(18) Uani 1 1 d G . . . .
C79C C 0.09625(10) 0.96130(11) 0.40825(9) 0.066(2) Uani 1 1 d G . . . .
H79C H 0.081405 0.987421 0.406114 0.080 Uiso 1 1 calc R . . . .
C80C C 0.07875(7) 0.91973(13) 0.41367(9) 0.085(3) Uani 1 1 d G . . . .
H80C H 0.052199 0.918034 0.415158 0.102 Uiso 1 1 calc R . . . .
C71G C 0.20124(17) 0.44390(19) 0.35846(11) 0.0396(14) Uani 1 1 d . U . . .
C72G C 0.17179(18) 0.4139(2) 0.35185(13) 0.0511(15) Uani 1 1 d . U . . .
H72G H 0.177419 0.383325 0.348670 0.061 Uiso 1 1 calc R . . . .
C73G C 0.13396(18) 0.4291(2) 0.34994(13) 0.0558(17) Uani 1 1 d . U . . .
H73G H 0.114837 0.408798 0.344913 0.067 Uiso 1 1 calc R . . . .
C74G C 0.12462(19) 0.4731(3) 0.35530(13) 0.0574(16) Uani 1 1 d . U . . .
C75G C 0.15272(18) 0.5043(2) 0.36300(12) 0.0486(14) Uani 1 1 d . U . . .
C76G C 0.19214(16) 0.4897(2) 0.36468(11) 0.0408(13) Uani 1 1 d . U . . .
C78G C 0.21272(17) 0.56076(19) 0.37850(11) 0.0399(14) Uani 1 1 d . U . . .
C79G C 0.17523(19) 0.5772(2) 0.37696(11) 0.0476(15) Uani 1 1 d . U . . .
H79G H 0.170330 0.607589 0.381134 0.057 Uiso 1 1 calc R . . . .
C80G C 0.1461(2) 0.5502(3) 0.36960(13) 0.0615(17) Uani 1 1 d . U . . .
H80G H 0.121374 0.561986 0.368847 0.074 Uiso 1 1 calc R . . . .
Ca16 Ca 0.4518(2) 0.7143(3) 0.4702(3) 0.127(4) Uani 0.25 1 d . . P . .
O71W O 0.4462(8) 0.7956(10) 0.4774(6) 0.108(8) Uiso 0.25 1 d . U P . .
O11W O 0.1743(2) 0.6900(3) 0.2494(2) 0.130(3) Uani 1 1 d . . . . .
O2 O 0.5039(6) 0.6936(7) 0.4981(4) 0.075(5) Uiso 0.25 1 d . U P . .
O0AA O 0.3989(7) 0.7346(8) 0.4378(5) 0.094(7) Uiso 0.25 1 d . . P . .
C3 C 0.0114(16) 0.7966(19) 0.4044(11) 0.229(19) Uiso 0.5 1 d . . P . .
O4 O 0.3909(8) 0.6932(10) 0.4798(6) 0.111(8) Uiso 0.25 1 d . . P . .
O7 O 0.1931(6) 0.7504(7) 0.6690(4) 0.146(6) Uiso 0.5 1 d . . P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca00 Ca00 3.935(6) 5_676 ?
Ca00 O7D 2.512(9) 5_676 ?
Ca00 O8D 2.350(12) . ?
Ca00 O8D 2.558(11) 5_676 ?
Ca00 O84W 1.99(2) . ?
Ca00 O85W 2.480(15) . ?
Ca00 O86W 2.473(17) . ?
Ca00 O87W 2.618(19) . ?
Ca00 C6D 2.893(14) 5_676 ?
Ca0A O8F 2.770(7) 8_665 ?
Ca0A O18W 2.813(11) . ?
Ca0A O19W 2.695(9) . ?
Ca01 Ca03 3.991(2) . ?
Ca01 O00U 2.364(5) . ?
Ca01 O7H 2.473(5) 6_556 ?
Ca01 O8H 2.474(6) 6_556 ?
Ca01 O12H 2.367(5) . ?
Ca01 O28W 2.371(5) . ?
Ca01 O29W 2.341(5) . ?
Ca01 O30W 2.338(5) . ?
Ca01 C6H 2.834(8) 6_556 ?
Ca1A O1B 2.389(7) . ?
Ca1A O5AA 2.510(7) . ?
Ca1A O11D 2.43(2) . ?
Ca1A O16 2.337(16) . ?
Ca1A O59W 2.455(7) . ?
Ca1A O60W 2.389(12) . ?
Ca1A O92W 2.728(16) . ?
Ca1A O7 2.21(2) . ?
Ca02 O7F 2.392(5) 8_665 ?
Ca02 O9B 2.368(4) . ?
Ca02 O24D 2.318(8) . ?
Ca02 O36W 2.455(14) . ?
Ca02 O37W 2.400(5) . ?
Ca02 O38W 2.250(14) . ?
Ca02 O39W 2.394(16) . ?
Ca02 O40W 2.403(8) . ?
Ca03 O7H 2.396(6) 6_556 ?
Ca03 O11H 2.530(5) . ?
Ca03 O12H 2.468(5) . ?
Ca03 O23W 2.385(6) . ?
Ca03 O24W 2.407(7) . ?
Ca03 O32H 2.347(7) . ?
Ca03 C10H 2.868(6) . ?
Ca04 O8B 2.321(5) . ?
Ca04 O9F 2.253(5) . ?
Ca04 O19W 2.384(7) . ?
Ca04 O20D 2.254(8) . ?
Ca04 O24H 2.286(9) . ?
Ca04 O34W 2.378(9) . ?
O1B C1B 1.203(11) . ?
O1F C1F 1.231(10) . ?
O2B C2B 1.264(9) . ?
O2E C1E 1.57(2) . ?
O2E C3E 1.346(16) . ?
O2F C2F 1.225(10) . ?
O3B C3B 1.224(11) . ?
O3D C2D 1.214(13) . ?
O3DA C3A 1.372(17) . ?
O3DA C7 1.467(19) . ?
O3F C3F 1.256(7) . ?
O3H C2H 1.292(16) . ?
O4B C4B 1.222(10) . ?
O4D C2D 1.213(13) . ?
O4F C4F 1.225(7) . ?
O4H C2H 1.274(17) . ?
O5A C4A 1.472(17) . ?
O5A C6A 1.409(13) . ?
O5B C5B 1.203(9) . ?
O5E C4E 1.449(12) . ?
O5E C6E 1.471(15) . ?
O5F C5F 1.211(7) . ?
O6B C6B 1.252(9) . ?
O6F C6F 1.230(7) . ?
O7B C7B 1.249(8) . ?
O7D Ca00 2.512(9) 5_676 ?
O7D C6D 1.217(13) . ?
O7F Ca02 2.392(5) 8_655 ?
O7F C7F 1.201(7) . ?
O7H Ca01 2.473(5) 6_656 ?
O7H Ca03 2.396(6) 6_656 ?
O7H C6H 1.259(9) . ?
O8A C7A 1.373(12) . ?
O8A C9A 1.404(11) . ?
O8B C8B 1.226(8) . ?
O8D Ca00 2.559(11) 5_676 ?
O8D C6D 1.233(16) . ?
O8E C7E 1.395(11) . ?
O8E C9E 1.413(10) . ?
O8F Ca0A 2.770(7) 8_655 ?
O8F C8F 1.225(7) . ?
O8H Ca01 2.474(6) 6_656 ?
O8H C6H 1.259(10) . ?
O9B C9B 1.227(8) . ?
O9F C9F 1.227(8) . ?
O10 C14H 1.044(17) . ?
O10B C9B 1.327(8) . ?
O10F C9F 1.258(8) . ?
O11D C10D 1.29(2) . ?
O11H C10H 1.243(8) . ?
O12D C10D 1.24(2) . ?
O12H C10H 1.242(8) . ?
O15D C14D 1.197(17) . ?
O16D C14D 1.250(16) . ?
O16H C14H 1.25(2) . ?
O19D C18D 1.278(14) . ?
O19H C18H 1.170(11) . ?
O20D C18D 1.231(13) . ?
O20H C18H 1.280(13) . ?
O23D C22D 1.353(18) . ?
O23H C22H 1.276(13) . ?
O24D C22D 1.089(13) . ?
O24H C22H 1.147(12) . ?
O27D C26D 1.259(17) . ?
O27H C26H 1.127(14) . ?
O28D C26D 1.362(14) . ?
O28H C26H 1.242(17) . ?
O31H C30H 1.257(10) . ?
O32H C30H 1.277(10) . ?
O36W O38W 1.83(3) . ?
O38W O39W 1.59(3) . ?
O92W O7 1.04(2) . ?
N1B H1B 0.8600 . ?
N1B C1B 1.374(12) . ?
N1B C1C 1.456(10) . ?
N1F H1F 0.8600 . ?
N1F C1F 1.352(11) . ?
N1F C1G 1.454(8) . ?
N2B H2B 0.8600 . ?
N2B C2B 1.354(10) . ?
N2B C11C 1.429(7) . ?
N2F H2F 0.8600 . ?
N2F C2F 1.390(10) . ?
N2F C11G 1.404(9) . ?
N3B H3B 0.8600 . ?
N3B C3B 1.328(13) . ?
N3B C21C 1.431(9) . ?
N3F H3F 0.8600 . ?
N3F C3F 1.334(8) . ?
N3F C21G 1.432(5) . ?
N4B H4B 0.8600 . ?
N4B C4B 1.371(11) . ?
N4B C31C 1.410(6) . ?
N4F H4F 0.8600 . ?
N4F C4F 1.336(8) . ?
N4F C31G 1.382(8) . ?
N5B H5B 0.8600 . ?
N5B C5B 1.371(10) . ?
N5B C41C 1.413(7) . ?
N5F H5F 0.8600 . ?
N5F C5F 1.343(8) . ?
N5F C41G 1.380(8) . ?
N6B H6B 0.8600 . ?
N6B C6B 1.344(10) . ?
N6B C51C 1.426(7) . ?
N6F H6F 0.8600 . ?
N6F C6F 1.343(8) . ?
N6F C51G 1.381(8) . ?
N7B H7B 0.8600 . ?
N7B C7B 1.340(8) . ?
N7B C61C 1.412(6) . ?
N7F H7F 0.8600 . ?
N7F C7F 1.376(8) . ?
N7F C61G 1.397(8) . ?
N8B H8B 0.8600 . ?
N8B C8B 1.392(10) . ?
N8B C71C 1.403(7) . ?
N8F H8F 0.8600 . ?
N8F C8F 1.384(8) . ?
N8F C71G 1.404(8) . ?
N17G C16G 1.348(8) . ?
N17G C18G 1.305(8) . ?
N37G C36G 1.335(8) . ?
N37G C38G 1.330(8) . ?
N47G C46G 1.389(8) . ?
N47G C48G 1.317(8) . ?
N57G C56G 1.351(8) . ?
N57G C58G 1.323(8) . ?
N67G C66G 1.366(8) . ?
N67G C68G 1.328(7) . ?
N77G C76G 1.349(8) . ?
N77G C78G 1.345(7) . ?
C1B C9A 1.514(16) . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C2C H2C 0.9300 . ?
C2C C3C 1.3900 . ?
C3C H3C 0.9300 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C4C C1D 1.593(14) . ?
C5C C6C 1.3900 . ?
C5C C10C 1.3900 . ?
C6C N7C 1.3900 . ?
N7C C8C 1.3900 . ?
C8C C9C 1.3900 . ?
C8C C2B 1.405(9) . ?
C9C H9C 0.9300 . ?
C9C C10C 1.3900 . ?
C10C H10C 0.9300 . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C1D C2D 1.559(15) . ?
C1E H1EA 0.9600 . ?
C1E H1EB 0.9600 . ?
C1E H1EC 0.9600 . ?
C1F C9E 1.515(13) . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3900 . ?
C2G H2G 0.9300 . ?
C2G C3G 1.3900 . ?
C3G H3G 0.9300 . ?
C3G C4G 1.3900 . ?
C4G C5G 1.3900 . ?
C4G C1H 1.560(10) . ?
C5G C6G 1.3900 . ?
C5G C10G 1.3900 . ?
C6G N7G 1.3900 . ?
N7G C8G 1.3900 . ?
C8G C9G 1.3900 . ?
C8G C2F 1.419(9) . ?
C9G H9G 0.9300 . ?
C9G C10G 1.3900 . ?
C10G H10G 0.9300 . ?
C1H H1HA 0.9700 . ?
C1H H1HB 0.9700 . ?
C1H C2H 1.517(13) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.61(2) . ?
C3B C18C 1.459(11) . ?
C3E H3EA 0.9700 . ?
C3E H3EB 0.9700 . ?
C3E C4E 1.485(17) . ?
C3F C18G 1.485(9) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4B C28C 1.464(8) . ?
C4E H4EA 0.9700 . ?
C4E H4EB 0.9700 . ?
C4F C28G 1.481(6) . ?
C5B C38C 1.430(8) . ?
C5D H5DA 0.9700 . ?
C5D H5DB 0.9700 . ?
C5D C6D 1.539(17) . ?
C5D C14C 1.582(11) . ?
C5F C38G 1.526(9) . ?
C5H H5HA 0.9700 . ?
C5H H5HB 0.9700 . ?
C5H C6H 1.515(12) . ?
C5H C14G 1.507(10) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C7A 1.429(14) . ?
C6B C48C 1.463(9) . ?
C6D Ca00 2.893(14) 5_676 ?
C6E H6EA 0.9700 . ?
C6E H6EB 0.9700 . ?
C6E C7E 1.464(15) . ?
C6F C48G 1.507(9) . ?
C6H Ca01 2.834(8) 6_656 ?
C7 H7A 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7D 0.9600 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7B C58C 1.467(7) . ?
C7E H7EA 0.9700 . ?
C7E H7EB 0.9700 . ?
C7F C58G 1.516(9) . ?
C8B C68C 1.424(9) . ?
C8F C68G 1.478(9) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9B C78C 1.431(7) . ?
C9D H9DA 0.9700 . ?
C9D H9DB 0.9700 . ?
C9D C10D 1.516(16) . ?
C9D C24C 1.590(11) . ?
C9E H9EA 0.9700 . ?
C9E H9EB 0.9700 . ?
C9F C78G 1.499(9) . ?
C9H H9HA 0.9700 . ?
C9H H9HB 0.9700 . ?
C9H C10H 1.523(9) . ?
C9H C24G 1.545(7) . ?
C11C C12C 1.3900 . ?
C11C C16C 1.3900 . ?
C12C H12C 0.9300 . ?
C12C C13C 1.3900 . ?
C13C H13C 0.9300 . ?
C13C C14C 1.3900 . ?
C14C C15C 1.3900 . ?
C15C C16C 1.3900 . ?
C15C C20C 1.3900 . ?
C16C N17C 1.3900 . ?
N17C C18C 1.3900 . ?
C18C C19C 1.3900 . ?
C19C H19C 0.9300 . ?
C19C C20C 1.3900 . ?
C20C H20C 0.9300 . ?
C11G C12G 1.345(10) . ?
C11G C16G 1.455(10) . ?
C12G H12G 0.9300 . ?
C12G C13G 1.421(12) . ?
C13D H13A 0.9700 . ?
C13D H13B 0.9700 . ?
C13D C14D 1.547(19) . ?
C13D C34C 1.561(10) . ?
C13G H13G 0.9300 . ?
C13G C14G 1.380(12) . ?
C13H H13D 0.9700 . ?
C13H H13E 0.9700 . ?
C13H C14H 1.483(15) . ?
C13H C34G 1.482(13) . ?
C14G C15G 1.401(10) . ?
C15G C16G 1.430(10) . ?
C15G C20G 1.433(10) . ?
C17D H17A 0.9700 . ?
C17D H17B 0.9700 . ?
C17D C18D 1.512(14) . ?
C17D C44C 1.567(8) . ?
C17H H17C 0.9700 . ?
C17H H17D 0.9700 . ?
C17H C18H 1.549(11) . ?
C17H C44G 1.570(11) . ?
C18G C19G 1.440(9) . ?
C19G H19G 0.9300 . ?
C19G C20G 1.335(10) . ?
C20G H20G 0.9300 . ?
C21C C22C 1.3900 . ?
C21C C26C 1.3900 . ?
C22C H22C 0.9300 . ?
C22C C23C 1.3900 . ?
C23C H23C 0.9300 . ?
C23C C24C 1.3900 . ?
C24C C25C 1.3900 . ?
C25C C26C 1.3900 . ?
C25C C30C 1.3900 . ?
C26C N27C 1.3900 . ?
N27C C28C 1.3900 . ?
C28C C29C 1.3900 . ?
C29C H29C 0.9300 . ?
C29C C30C 1.3900 . ?
C30C H30C 0.9300 . ?
C21D H21A 0.9700 . ?
C21D H21B 0.9700 . ?
C21D C22D 1.542(16) . ?
C21D C54C 1.531(8) . ?
C21G C22G 1.3900 . ?
C21G C26G 1.3900 . ?
C22G H22G 0.9300 . ?
C22G C23G 1.3900 . ?
C23G H23G 0.9300 . ?
C23G C24G 1.3900 . ?
C24G C25G 1.3900 . ?
C25G C26G 1.3900 . ?
C25G C30G 1.3900 . ?
C26G N27G 1.3900 . ?
N27G C28G 1.3900 . ?
C28G C29G 1.3900 . ?
C29G H29G 0.9300 . ?
C29G C30G 1.3900 . ?
C30G H30G 0.9300 . ?
C21H H21C 0.9700 . ?
C21H H21D 0.9700 . ?
C21H C22H 1.522(12) . ?
C21H C54G 1.530(11) . ?
C25D H25A 0.9700 . ?
C25D H25B 0.9700 . ?
C25D C26D 1.350(18) . ?
C25D C64C 1.589(9) . ?
C25H H25C 0.9700 . ?
C25H H25D 0.9700 . ?
C25H C26H 1.539(19) . ?
C25H C64G 1.505(10) . ?
C29D C74C 1.614(14) . ?
C29D C3 1.78(6) . ?
C29H H29A 0.9700 . ?
C29H H29B 0.9700 . ?
C29H C30H 1.536(11) . ?
C29H C74G 1.551(11) . ?
C31C C32C 1.3900 . ?
C31C C36C 1.3900 . ?
C32C H32C 0.9300 . ?
C32C C33C 1.3900 . ?
C33C H33C 0.9300 . ?
C33C C34C 1.3900 . ?
C34C C35C 1.3900 . ?
C35C C36C 1.3900 . ?
C35C C40C 1.3900 . ?
C36C N37C 1.3900 . ?
N37C C38C 1.3900 . ?
C38C C39C 1.3900 . ?
C39C H39C 0.9300 . ?
C39C C40C 1.3900 . ?
C40C H40C 0.9300 . ?
C31G C32G 1.416(9) . ?
C31G C36G 1.439(9) . ?
C32G H32G 0.9300 . ?
C32G C33G 1.385(11) . ?
C33G H33G 0.9300 . ?
C33G C34G 1.416(12) . ?
C34G C35G 1.434(10) . ?
C35G C36G 1.436(9) . ?
C35G C40G 1.375(11) . ?
C38G C39G 1.412(9) . ?
C39G H39G 0.9300 . ?
C39G C40G 1.385(10) . ?
C40G H40G 0.9300 . ?
C41C C42C 1.3900 . ?
C41C C46C 1.3900 . ?
C42C H42C 0.9300 . ?
C42C C43C 1.3900 . ?
C43C H43C 0.9300 . ?
C43C C44C 1.3900 . ?
C44C C45C 1.3900 . ?
C45C C46C 1.3900 . ?
C45C C50C 1.3900 . ?
C46C N47C 1.3900 . ?
N47C C48C 1.3900 . ?
C48C C49C 1.3900 . ?
C49C H49C 0.9300 . ?
C49C C50C 1.3900 . ?
C50C H50C 0.9300 . ?
C41G C42G 1.392(9) . ?
C41G C46G 1.400(9) . ?
C42G H42G 0.9300 . ?
C42G C43G 1.416(11) . ?
C43G H43G 0.9300 . ?
C43G C44G 1.358(11) . ?
C44G C45G 1.402(11) . ?
C45G C46G 1.421(9) . ?
C45G C50G 1.392(10) . ?
C48G C49G 1.405(9) . ?
C49G H49G 0.9300 . ?
C49G C50G 1.368(10) . ?
C50G H50G 0.9300 . ?
C51C C52C 1.3900 . ?
C51C C56C 1.3900 . ?
C52C H52C 0.9300 . ?
C52C C53C 1.3900 . ?
C53C H53C 0.9300 . ?
C53C C54C 1.3900 . ?
C54C C55C 1.3900 . ?
C55C C56C 1.3900 . ?
C55C C60C 1.3900 . ?
C56C N57C 1.3900 . ?
N57C C58C 1.3900 . ?
C58C C59C 1.3900 . ?
C59C H59C 0.9300 . ?
C59C C60C 1.3900 . ?
C60C H60C 0.9300 . ?
C51G C52G 1.354(9) . ?
C51G C56G 1.438(9) . ?
C52G H52G 0.9300 . ?
C52G C53G 1.428(11) . ?
C53G H53G 0.9300 . ?
C53G C54G 1.352(11) . ?
C54G C55G 1.424(10) . ?
C55G C56G 1.432(9) . ?
C55G C60G 1.409(10) . ?
C58G C59G 1.393(9) . ?
C59G H59G 0.9300 . ?
C59G C60G 1.364(10) . ?
C60G H60G 0.9300 . ?
C61C C62C 1.3900 . ?
C61C C66C 1.3900 . ?
C62C H62C 0.9300 . ?
C62C C63C 1.3900 . ?
C63C H63C 0.9300 . ?
C63C C64C 1.3900 . ?
C64C C65C 1.3900 . ?
C65C C66C 1.3900 . ?
C65C C70C 1.3900 . ?
C66C N67C 1.3900 . ?
N67C C68C 1.3900 . ?
C68C C69C 1.3900 . ?
C69C H69C 0.9300 . ?
C69C C70C 1.3900 . ?
C70C H70C 0.9300 . ?
C61G C62G 1.383(9) . ?
C61G C66G 1.423(9) . ?
C62G H62G 0.9300 . ?
C62G C63G 1.391(10) . ?
C63G H63G 0.9300 . ?
C63G C64G 1.384(11) . ?
C64G C65G 1.431(11) . ?
C65G C66G 1.402(9) . ?
C65G C70G 1.419(10) . ?
C68G C69G 1.375(9) . ?
C69G H69G 0.9300 . ?
C69G C70G 1.375(10) . ?
C70G H70G 0.9300 . ?
C71C C72C 1.3900 . ?
C71C C76C 1.3900 . ?
C72C H72C 0.9300 . ?
C72C C73C 1.3900 . ?
C73C H73C 0.9300 . ?
C73C C74C 1.3900 . ?
C74C C75C 1.3900 . ?
C75C C76C 1.3900 . ?
C75C C80C 1.3900 . ?
C76C N77C 1.3900 . ?
N77C C78C 1.3900 . ?
C78C C79C 1.3900 . ?
C79C H79C 0.9300 . ?
C79C C80C 1.3900 . ?
C80C H80C 0.9300 . ?
C71G C72G 1.394(9) . ?
C71G C76G 1.416(9) . ?
C72G H72G 0.9300 . ?
C72G C73G 1.396(10) . ?
C73G H73G 0.9300 . ?
C73G C74G 1.358(10) . ?
C74G C75G 1.397(10) . ?
C75G C76G 1.442(9) . ?
C75G C80G 1.405(10) . ?
C78G C79G 1.395(9) . ?
C79G H79G 0.9300 . ?
C79G C80G 1.341(10) . ?
C80G H80G 0.9300 . ?
Ca16 O71W 2.42(3) . ?
Ca16 O2 2.39(2) . ?
Ca16 O0AA 2.56(3) . ?
Ca16 O4 2.27(3) . ?

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
_geom_angle_publ_flag
O7D Ca00 Ca00 84.2(3) 5_676 5_676 ?
O7D Ca00 O8D 49.5(3) 5_676 5_676 ?
O7D Ca00 O87W 84.0(3) 5_676 . ?
O7D Ca00 C6D 24.8(3) 5_676 5_676 ?
O8D Ca00 Ca00 38.6(3) . 5_676 ?
O8D Ca00 Ca00 34.9(3) 5_676 5_676 ?
O8D Ca00 O7D 122.6(4) . 5_676 ?
O8D Ca00 O8D 73.5(4) . 5_676 ?
O8D Ca00 O85W 91.0(4) . . ?
O8D Ca00 O86W 156.3(6) . . ?
O8D Ca00 O87W 90.2(5) . . ?
O8D Ca00 O87W 77.5(5) 5_676 . ?
O8D Ca00 C6D 98.7(4) . 5_676 ?
O8D Ca00 C6D 25.2(3) 5_676 5_676 ?
O84W Ca00 Ca00 75.2(4) . 5_676 ?
O84W Ca00 O7D 82.9(6) . 5_676 ?
O84W Ca00 O8D 77.5(6) . 5_676 ?
O84W Ca00 O8D 78.8(6) . . ?
O84W Ca00 O85W 105.8(7) . . ?
O84W Ca00 O86W 84.2(9) . . ?
O84W Ca00 O87W 154.7(6) . . ?
O84W Ca00 C6D 82.8(6) . 5_676 ?
O85W Ca00 Ca00 129.4(3) . 5_676 ?
O85W Ca00 O7D 146.3(4) . 5_676 ?
O85W Ca00 O8D 163.4(5) . 5_676 ?
O85W Ca00 O87W 97.0(5) . . ?
O85W Ca00 C6D 168.2(4) . 5_676 ?
O86W Ca00 Ca00 149.4(8) . 5_676 ?
O86W Ca00 O7D 70.8(5) . 5_676 ?
O86W Ca00 O8D 118.9(7) . 5_676 ?
O86W Ca00 O85W 77.7(7) . . ?
O86W Ca00 O87W 111.7(7) . . ?
O86W Ca00 C6D 95.5(6) . 5_676 ?
O87W Ca00 Ca00 82.0(3) . 5_676 ?
O87W Ca00 C6D 76.3(4) . 5_676 ?
C6D Ca00 Ca00 60.1(3) 5_676 5_676 ?
O8F Ca0A O18W 117.5(3) 8_665 . ?
O19W Ca0A O8F 105.5(3) . 8_665 ?
O19W Ca0A O18W 121.9(4) . . ?
O00U Ca01 Ca03 81.82(14) . . ?
O00U Ca01 O7H 79.69(17) . 6_556 ?
O00U Ca01 O8H 89.23(19) . 6_556 ?
O00U Ca01 O12H 95.61(19) . . ?
O00U Ca01 O28W 83.31(19) . . ?
O00U Ca01 C6H 85.5(2) . 6_556 ?
O7H Ca01 Ca03 34.32(15) 6_556 . ?
O7H Ca01 O8H 52.6(2) 6_556 6_556 ?
O7H Ca01 C6H 26.3(2) 6_556 6_556 ?
O8H Ca01 Ca03 86.67(15) 6_556 . ?
O8H Ca01 C6H 26.3(2) 6_556 6_556 ?
O12H Ca01 Ca03 35.19(12) . . ?
O12H Ca01 O7H 68.76(19) . 6_556 ?
O12H Ca01 O8H 119.13(19) . 6_556 ?
O12H Ca01 C6H 93.5(2) . 6_556 ?
O28W Ca01 Ca03 112.04(13) . . ?
O28W Ca01 O7H 144.1(2) . 6_556 ?
O28W Ca01 O8H 158.48(18) . 6_556 ?
O28W Ca01 O12H 81.79(18) . . ?
O28W Ca01 C6H 167.4(2) . 6_556 ?
O29W Ca01 Ca03 169.14(15) . . ?
O29W Ca01 O00U 96.9(2) . . ?
O29W Ca01 O7H 134.8(2) . 6_556 ?
O29W Ca01 O8H 82.5(2) . 6_556 ?
O29W Ca01 O12H 155.10(19) . . ?
O29W Ca01 O28W 78.38(19) . . ?
O29W Ca01 C6H 108.9(2) . 6_556 ?
O30W Ca01 Ca03 91.45(15) . . ?
O30W Ca01 O00U 167.8(2) . . ?
O30W Ca01 O7H 89.0(2) . 6_556 ?
O30W Ca01 O8H 80.1(2) . 6_556 ?
O30W Ca01 O12H 84.44(19) . . ?
O30W Ca01 O28W 108.8(2) . . ?
O30W Ca01 O29W 87.8(2) . . ?
O30W Ca01 C6H 82.3(2) . 6_556 ?
C6H Ca01 Ca03 60.33(19) 6_556 . ?
O1B Ca1A O5AA 155.5(3) . . ?
O1B Ca1A O11D 77.9(3) . . ?
O1B Ca1A O59W 130.0(3) . . ?
O1B Ca1A O92W 84.5(4) . . ?
O5AA Ca1A O92W 73.0(4) . . ?
O11D Ca1A O5AA 121.0(3) . . ?
O11D Ca1A O59W 76.7(4) . . ?
O11D Ca1A O92W 157.7(4) . . ?
O16 Ca1A O1B 88.3(4) . . ?
O16 Ca1A O5AA 82.1(4) . . ?
O16 Ca1A O11D 76.5(5) . . ?
O16 Ca1A O59W 125.6(5) . . ?
O16 Ca1A O60W 153.2(5) . . ?
O16 Ca1A O92W 89.6(5) . . ?
O59W Ca1A O5AA 72.8(3) . . ?
O59W Ca1A O92W 125.5(5) . . ?
O60W Ca1A O1B 82.1(3) . . ?
O60W Ca1A O5AA 96.4(3) . . ?
O60W Ca1A O11D 125.1(3) . . ?
O60W Ca1A O59W 78.5(3) . . ?
O60W Ca1A O92W 64.7(4) . . ?
O7 Ca1A O1B 77.0(6) . . ?
O7 Ca1A O5AA 78.5(6) . . ?
O7 Ca1A O11D 138.0(6) . . ?
O7 Ca1A O16 69.7(7) . . ?
O7 Ca1A O59W 144.1(7) . . ?
O7 Ca1A O60W 83.7(6) . . ?
O7 Ca1A O92W 21.2(6) . . ?
O7F Ca02 O36W 130.4(5) 8_665 . ?
O7F Ca02 O37W 93.08(17) 8_665 . ?
O7F Ca02 O39W 72.5(6) 8_665 . ?
O7F Ca02 O40W 96.9(2) 8_665 . ?
O9B Ca02 O7F 77.50(15) . 8_665 ?
O9B Ca02 O36W 146.9(4) . . ?
O9B Ca02 O37W 80.37(16) . . ?
O9B Ca02 O39W 145.3(8) . . ?
O9B Ca02 O40W 91.1(2) . . ?
O24D Ca02 O7F 157.9(2) . 8_665 ?
O24D Ca02 O9B 81.5(2) . . ?
O24D Ca02 O36W 71.7(5) . . ?
O24D Ca02 O37W 89.9(3) . . ?
O24D Ca02 O39W 124.8(5) . . ?
O24D Ca02 O40W 76.8(3) . . ?
O37W Ca02 O36W 80.6(6) . . ?
O38W Ca02 O7F 85.0(5) . 8_665 ?
O38W Ca02 O9B 152.7(5) . . ?
O38W Ca02 O24D 117.0(6) . . ?
O38W Ca02 O36W 45.4(7) . . ?
O38W Ca02 O37W 79.8(5) . . ?
O38W Ca02 O39W 39.8(8) . . ?
O38W Ca02 O40W 111.9(5) . . ?
O39W Ca02 O36W 67.7(9) . . ?
O39W Ca02 O37W 117.7(7) . . ?
O40W Ca02 O36W 100.9(6) . . ?
O40W Ca02 O37W 165.2(2) . . ?
O40W Ca02 O39W 76.0(7) . . ?
O7H Ca03 Ca01 35.58(12) 6_556 . ?
O7H Ca03 O11H 116.71(17) 6_556 . ?
O7H Ca03 O12H 68.39(17) 6_556 . ?
O7H Ca03 O24W 159.6(3) 6_556 . ?
O7H Ca03 C10H 92.85(18) 6_556 . ?
O11H Ca03 Ca01 84.31(12) . . ?
O11H Ca03 C10H 25.67(17) . . ?
O12H Ca03 Ca01 33.54(12) . . ?
O12H Ca03 O11H 51.15(16) . . ?
O12H Ca03 C10H 25.53(17) . . ?
O23W Ca03 Ca01 117.78(17) . . ?
O23W Ca03 O7H 86.0(2) . 6_556 ?
O23W Ca03 O11H 157.2(2) . . ?
O23W Ca03 O12H 149.7(2) . . ?
O23W Ca03 O24W 81.2(2) . . ?
O23W Ca03 C10H 170.8(2) . . ?
O24W Ca03 Ca01 161.04(19) . . ?
O24W Ca03 O11H 76.8(2) . . ?
O24W Ca03 O12H 127.8(2) . . ?
O24W Ca03 C10H 102.3(2) . . ?
O32H Ca03 Ca01 102.27(17) . . ?
O32H Ca03 O7H 80.0(2) . 6_556 ?
O32H Ca03 O11H 104.69(19) . . ?
O32H Ca03 O12H 112.2(2) . . ?
O32H Ca03 O23W 77.3(2) . . ?
O32H Ca03 O24W 81.8(3) . . ?
O32H Ca03 C10H 111.53(19) . . ?
C10H Ca03 Ca01 58.92(14) . . ?
O8B Ca04 O19W 89.8(2) . . ?
O8B Ca04 O34W 90.4(2) . . ?
O9F Ca04 O8B 178.5(2) . . ?
O9F Ca04 O19W 88.82(19) . . ?
O9F Ca04 O20D 91.3(2) . . ?
O9F Ca04 O24H 89.3(2) . . ?
O9F Ca04 O34W 90.9(2) . . ?
O19W Ca04 O34W 177.8(4) . . ?
O20D Ca04 O8B 87.9(2) . . ?
O20D Ca04 O19W 89.3(3) . . ?
O20D Ca04 O24H 178.3(4) . . ?
O20D Ca04 O34W 92.9(4) . . ?
O24H Ca04 O8B 91.5(2) . . ?
O24H Ca04 O19W 92.3(3) . . ?
O24H Ca04 O34W 85.5(4) . . ?
C1B O1B Ca1A 155.8(8) . . ?
C3E O2E C1E 111.2(15) . . ?
C3A O3DA C7 115(3) . . ?
C6A O5A C4A 112.4(9) . . ?
C4E O5E C6E 111.6(8) . . ?
C6D O7D Ca00 95.4(9) . 5_676 ?
C7F O7F Ca02 131.9(4) . 8_655 ?
Ca03 O7H Ca01 110.1(2) 6_656 6_656 ?
C6H O7H Ca01 93.0(4) . 6_656 ?
C6H O7H Ca03 154.3(5) . 6_656 ?
C7A O8A C9A 116.1(8) . . ?
C8B O8B Ca04 166.7(5) . . ?
Ca00 O8D Ca00 106.5(4) . 5_676 ?
C6D O8D Ca00 160.7(9) . . ?
C6D O8D Ca00 92.7(8) . 5_676 ?
C7E O8E C9E 119.4(7) . . ?
C8F O8F Ca0A 166.9(4) . 8_655 ?
C6H O8H Ca01 93.0(5) . 6_656 ?
C9B O9B Ca02 175.4(4) . . ?
C9F O9F Ca04 169.9(5) . . ?
C10D O11D Ca1A 158.6(12) . . ?
C10H O11H Ca03 92.5(4) . . ?
Ca01 O12H Ca03 111.3(2) . . ?
C10H O12H Ca01 152.1(4) . . ?
C10H O12H Ca03 95.5(4) . . ?
Ca04 O19W Ca0A 122.7(3) . . ?
C18D O20D Ca04 146.6(7) . . ?
C22D O24D Ca02 146.6(10) . . ?
C22H O24H Ca04 158.7(7) . . ?
C30H O32H Ca03 138.8(6) . . ?
O38W O36W Ca02 61.4(5) . . ?
O36W O38W Ca02 73.2(9) . . ?
O39W O38W Ca02 75.0(8) . . ?
O39W O38W O36W 104.6(16) . . ?
O38W O39W Ca02 65.2(8) . . ?
O7 O92W Ca1A 50.0(14) . . ?
C1B N1B H1B 117.0 . . ?
C1B N1B C1C 126.0(7) . . ?
C1C N1B H1B 117.0 . . ?
C1F N1F H1F 114.8 . . ?
C1F N1F C1G 130.5(6) . . ?
C1G N1F H1F 114.8 . . ?
C2B N2B H2B 114.2 . . ?
C2B N2B C11C 131.6(6) . . ?
C11C N2B H2B 114.2 . . ?
C2F N2F H2F 115.3 . . ?
C2F N2F C11G 129.5(6) . . ?
C11G N2F H2F 115.3 . . ?
C3B N3B H3B 114.0 . . ?
C3B N3B C21C 132.1(6) . . ?
C21C N3B H3B 114.0 . . ?
C3F N3F H3F 114.7 . . ?
C3F N3F C21G 130.7(5) . . ?
C21G N3F H3F 114.7 . . ?
C4B N4B H4B 115.5 . . ?
C4B N4B C31C 129.1(5) . . ?
C31C N4B H4B 115.5 . . ?
C4F N4F H4F 114.1 . . ?
C4F N4F C31G 131.7(5) . . ?
C31G N4F H4F 114.1 . . ?
C5B N5B H5B 115.2 . . ?
C5B N5B C41C 129.6(6) . . ?
C41C N5B H5B 115.2 . . ?
C5F N5F H5F 114.5 . . ?
C5F N5F C41G 130.9(5) . . ?
C41G N5F H5F 114.5 . . ?
C6B N6B H6B 114.9 . . ?
C6B N6B C51C 130.2(6) . . ?
C51C N6B H6B 114.9 . . ?
C6F N6F H6F 115.0 . . ?
C6F N6F C51G 129.9(5) . . ?
C51G N6F H6F 115.1 . . ?
C7B N7B H7B 115.6 . . ?
C7B N7B C61C 128.9(5) . . ?
C61C N7B H7B 115.6 . . ?
C7F N7F H7F 115.5 . . ?
C7F N7F C61G 128.9(5) . . ?
C61G N7F H7F 115.5 . . ?
C8B N8B H8B 114.8 . . ?
C8B N8B C71C 130.5(5) . . ?
C71C N8B H8B 114.8 . . ?
C8F N8F H8F 115.7 . . ?
C8F N8F C71G 128.6(5) . . ?
C71G N8F H8F 115.7 . . ?
C18G N17G C16G 118.5(5) . . ?
C38G N37G C36G 118.3(5) . . ?
C48G N47G C46G 118.6(5) . . ?
C58G N57G C56G 117.8(5) . . ?
C68G N67G C66G 118.1(5) . . ?
C78G N77G C76G 118.3(5) . . ?
O1B C1B N1B 123.8(11) . . ?
O1B C1B C9A 122.6(9) . . ?
N1B C1B C9A 113.5(8) . . ?
C2C C1C N1B 126.7(3) . . ?
C2C C1C C6C 120.0 . . ?
C6C C1C N1B 112.6(3) . . ?
C1C C2C H2C 120.0 . . ?
C1C C2C C3C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C4C C3C C2C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C3C C4C C1D 114.7(6) . . ?
C5C C4C C3C 120.0 . . ?
C5C C4C C1D 124.8(6) . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C C10C 120.0 . . ?
C6C C5C C10C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C5C C6C N7C 120.0 . . ?
N7C C6C C1C 120.0 . . ?
C8C N7C C6C 120.0 . . ?
N7C C8C C2B 114.3(4) . . ?
C9C C8C N7C 120.0 . . ?
C9C C8C C2B 125.0(4) . . ?
C8C C9C H9C 120.0 . . ?
C8C C9C C10C 120.0 . . ?
C10C C9C H9C 120.0 . . ?
C5C C10C H10C 120.0 . . ?
C9C C10C C5C 120.0 . . ?
C9C C10C H10C 120.0 . . ?
C4C C1D H1DA 110.3 . . ?
C4C C1D H1DB 110.3 . . ?
H1DA C1D H1DB 108.6 . . ?
C2D C1D C4C 107.1(8) . . ?
C2D C1D H1DA 110.3 . . ?
C2D C1D H1DB 110.3 . . ?
O2E C1E H1EA 109.5 . . ?
O2E C1E H1EB 109.5 . . ?
O2E C1E H1EC 109.4 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
O1F C1F N1F 122.7(9) . . ?
O1F C1F C9E 119.5(9) . . ?
N1F C1F C9E 117.8(7) . . ?
C2G C1G N1F 124.5(3) . . ?
C2G C1G C6G 120.0 . . ?
C6G C1G N1F 115.0(3) . . ?
C1G C2G H2G 120.0 . . ?
C3G C2G C1G 120.0 . . ?
C3G C2G H2G 120.0 . . ?
C2G C3G H3G 120.0 . . ?
C4G C3G C2G 120.0 . . ?
C4G C3G H3G 120.0 . . ?
C3G C4G C5G 120.0 . . ?
C3G C4G C1H 114.7(5) . . ?
C5G C4G C1H 125.2(5) . . ?
C4G C5G C10G 120.0 . . ?
C6G C5G C4G 120.0 . . ?
C6G C5G C10G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C5G C6G N7G 120.0 . . ?
N7G C6G C1G 120.0 . . ?
C8G N7G C6G 120.0 . . ?
N7G C8G C2F 116.1(4) . . ?
C9G C8G N7G 120.0 . . ?
C9G C8G C2F 123.8(4) . . ?
C8G C9G H9G 120.0 . . ?
C8G C9G C10G 120.0 . . ?
C10G C9G H9G 120.0 . . ?
C5G C10G H10G 120.0 . . ?
C9G C10G C5G 120.0 . . ?
C9G C10G H10G 120.0 . . ?
C4G C1H H1HA 109.0 . . ?
C4G C1H H1HB 109.0 . . ?
H1HA C1H H1HB 107.8 . . ?
C2H C1H C4G 112.8(7) . . ?
C2H C1H H1HA 109.0 . . ?
C2H C1H H1HB 109.0 . . ?
O2B C2B N2B 121.3(7) . . ?
O2B C2B C8C 120.1(7) . . ?
N2B C2B C8C 118.6(7) . . ?
O3D C2D O4D 124.4(10) . . ?
O3D C2D C1D 117.7(12) . . ?
O4D C2D C1D 117.8(11) . . ?
O2F C2F N2F 121.9(8) . . ?
O2F C2F C8G 122.0(7) . . ?
N2F C2F C8G 116.0(8) . . ?
O3H C2H C1H 123.5(11) . . ?
O4H C2H O3H 125.5(11) . . ?
O4H C2H C1H 110.6(14) . . ?
O3DA C3A H3AA 112.4 . . ?
O3DA C3A H3AB 112.4 . . ?
O3DA C3A C4A 96.7(13) . . ?
H3AA C3A H3AB 110.0 . . ?
C4A C3A H3AA 112.4 . . ?
C4A C3A H3AB 112.4 . . ?
O3B C3B N3B 125.7(10) . . ?
O3B C3B C18C 117.8(11) . . ?
N3B C3B C18C 116.4(8) . . ?
O2E C3E H3EA 110.0 . . ?
O2E C3E H3EB 110.1 . . ?
O2E C3E C4E 108.2(10) . . ?
H3EA C3E H3EB 108.4 . . ?
C4E C3E H3EA 110.0 . . ?
C4E C3E H3EB 110.1 . . ?
O3F C3F N3F 124.3(6) . . ?
O3F C3F C18G 123.3(5) . . ?
N3F C3F C18G 112.4(6) . . ?
O5A C4A C3A 108.5(13) . . ?
O5A C4A H4AA 110.0 . . ?
O5A C4A H4AB 110.0 . . ?
C3A C4A H4AA 110.0 . . ?
C3A C4A H4AB 110.0 . . ?
H4AA C4A H4AB 108.4 . . ?
O4B C4B N4B 125.5(7) . . ?
O4B C4B C28C 119.1(8) . . ?
N4B C4B C28C 115.4(7) . . ?
O5E C4E C3E 113.6(9) . . ?
O5E C4E H4EA 108.8 . . ?
O5E C4E H4EB 108.8 . . ?
C3E C4E H4EA 108.8 . . ?
C3E C4E H4EB 108.9 . . ?
H4EA C4E H4EB 107.7 . . ?
O4F C4F N4F 124.7(6) . . ?
O4F C4F C28G 120.5(5) . . ?
N4F C4F C28G 114.8(5) . . ?
O5B C5B N5B 122.1(7) . . ?
O5B C5B C38C 121.2(7) . . ?
N5B C5B C38C 116.7(7) . . ?
H5DA C5D H5DB 107.6 . . ?
C6D C5D H5DA 108.7 . . ?
C6D C5D H5DB 108.7 . . ?
C6D C5D C14C 114.2(8) . . ?
C14C C5D H5DA 108.7 . . ?
C14C C5D H5DB 108.7 . . ?
O5F C5F N5F 125.6(6) . . ?
O5F C5F C38G 122.7(6) . . ?
N5F C5F C38G 111.8(5) . . ?
H5HA C5H H5HB 107.9 . . ?
C6H C5H H5HA 109.3 . . ?
C6H C5H H5HB 109.2 . . ?
C14G C5H H5HA 109.3 . . ?
C14G C5H H5HB 109.2 . . ?
C14G C5H C6H 111.8(6) . . ?
O5A C6A H6AA 109.0 . . ?
O5A C6A H6AB 109.0 . . ?
O5A C6A C7A 112.9(8) . . ?
H6AA C6A H6AB 107.8 . . ?
C7A C6A H6AA 109.0 . . ?
C7A C6A H6AB 109.0 . . ?
O6B C6B N6B 123.4(7) . . ?
O6B C6B C48C 119.4(7) . . ?
N6B C6B C48C 117.1(7) . . ?
O7D C6D Ca00 59.8(7) . 5_676 ?
O7D C6D O8D 120.0(12) . . ?
O7D C6D C5D 123.5(13) . . ?
O8D C6D Ca00 62.1(8) . 5_676 ?
O8D C6D C5D 116.1(11) . . ?
C5D C6D Ca00 171.8(11) . 5_676 ?
O5E C6E H6EA 108.1 . . ?
O5E C6E H6EB 108.1 . . ?
H6EA C6E H6EB 107.3 . . ?
C7E C6E O5E 116.8(10) . . ?
C7E C6E H6EA 108.1 . . ?
C7E C6E H6EB 108.1 . . ?
O6F C6F N6F 124.1(6) . . ?
O6F C6F C48G 121.1(5) . . ?
N6F C6F C48G 114.8(5) . . ?
O7H C6H Ca01 60.6(4) . 6_656 ?
O7H C6H C5H 119.1(8) . . ?
O8H C6H Ca01 60.7(4) . 6_656 ?
O8H C6H O7H 121.0(7) . . ?
O8H C6H C5H 120.0(8) . . ?
C5H C6H Ca01 173.7(5) . 6_656 ?
O3DA C7 H7A 109.4 . . ?
O3DA C7 H7C 109.6 . . ?
O3DA C7 H7D 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7A C7 H7D 109.5 . . ?
H7C C7 H7D 109.5 . . ?
O8A C7A C6A 113.4(8) . . ?
O8A C7A H7AA 108.9 . . ?
O8A C7A H7AB 108.9 . . ?
C6A C7A H7AA 108.9 . . ?
C6A C7A H7AB 108.9 . . ?
H7AA C7A H7AB 107.7 . . ?
O7B C7B N7B 125.3(6) . . ?
O7B C7B C58C 118.1(5) . . ?
N7B C7B C58C 116.5(5) . . ?
O8E C7E C6E 110.3(9) . . ?
O8E C7E H7EA 109.6 . . ?
O8E C7E H7EB 109.6 . . ?
C6E C7E H7EA 109.6 . . ?
C6E C7E H7EB 109.6 . . ?
H7EA C7E H7EB 108.1 . . ?
O7F C7F N7F 124.8(6) . . ?
O7F C7F C58G 123.1(5) . . ?
N7F C7F C58G 112.0(5) . . ?
O8B C8B N8B 122.0(7) . . ?
O8B C8B C68C 120.3(6) . . ?
N8B C8B C68C 117.7(6) . . ?
O8F C8F N8F 122.3(6) . . ?
O8F C8F C68G 122.5(5) . . ?
N8F C8F C68G 115.2(5) . . ?
O8A C9A C1B 112.5(7) . . ?
O8A C9A H9AA 109.1 . . ?
O8A C9A H9AB 109.1 . . ?
C1B C9A H9AA 109.1 . . ?
C1B C9A H9AB 109.1 . . ?
H9AA C9A H9AB 107.8 . . ?
O9B C9B O10B 123.3(6) . . ?
O9B C9B C78C 118.9(6) . . ?
O10B C9B C78C 117.8(5) . . ?
H9DA C9D H9DB 108.5 . . ?
C10D C9D H9DA 110.3 . . ?
C10D C9D H9DB 110.3 . . ?
C10D C9D C24C 107.1(10) . . ?
C24C C9D H9DA 110.3 . . ?
C24C C9D H9DB 110.3 . . ?
O8E C9E C1F 111.9(7) . . ?
O8E C9E H9EA 109.2 . . ?
O8E C9E H9EB 109.2 . . ?
C1F C9E H9EA 109.2 . . ?
C1F C9E H9EB 109.2 . . ?
H9EA C9E H9EB 107.9 . . ?
O9F C9F O10F 122.8(6) . . ?
O9F C9F C78G 117.3(6) . . ?
O10F C9F C78G 119.9(5) . . ?
H9HA C9H H9HB 107.7 . . ?
C10H C9H H9HA 108.8 . . ?
C10H C9H H9HB 108.8 . . ?
C10H C9H C24G 113.9(5) . . ?
C24G C9H H9HA 108.8 . . ?
C24G C9H H9HB 108.8 . . ?
O11D C10D C9D 123.9(19) . . ?
O12D C10D O11D 120.6(16) . . ?
O12D C10D C9D 115(2) . . ?
O11H C10H Ca03 61.8(3) . . ?
O11H C10H O12H 120.6(6) . . ?
O11H C10H C9H 120.3(6) . . ?
O12H C10H Ca03 58.9(3) . . ?
O12H C10H C9H 119.0(6) . . ?
C9H C10H Ca03 172.8(4) . . ?
C12C C11C N2B 126.6(3) . . ?
C12C C11C C16C 120.0 . . ?
C16C C11C N2B 112.9(3) . . ?
C11C C12C H12C 120.0 . . ?
C13C C12C C11C 120.0 . . ?
C13C C12C H12C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C12C C13C C14C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C13C C14C C5D 113.0(6) . . ?
C15C C14C C5D 126.9(6) . . ?
C15C C14C C13C 120.0 . . ?
C14C C15C C16C 120.0 . . ?
C14C C15C C20C 120.0 . . ?
C16C C15C C20C 120.0 . . ?
C15C C16C C11C 120.0 . . ?
N17C C16C C11C 120.0 . . ?
N17C C16C C15C 120.0 . . ?
C18C N17C C16C 120.0 . . ?
N17C C18C C3B 112.2(6) . . ?
C19C C18C C3B 127.7(6) . . ?
C19C C18C N17C 120.0 . . ?
C18C C19C H19C 120.0 . . ?
C20C C19C C18C 120.0 . . ?
C20C C19C H19C 120.0 . . ?
C15C C20C H20C 120.0 . . ?
C19C C20C C15C 120.0 . . ?
C19C C20C H20C 120.0 . . ?
N2F C11G C16G 113.5(6) . . ?
C12G C11G N2F 126.0(7) . . ?
C12G C11G C16G 120.4(7) . . ?
C11G C12G H12G 120.8 . . ?
C11G C12G C13G 118.3(8) . . ?
C13G C12G H12G 120.8 . . ?
H13A C13D H13B 107.7 . . ?
C14D C13D H13A 108.8 . . ?
C14D C13D H13B 108.8 . . ?
C14D C13D C34C 113.8(8) . . ?
C34C C13D H13A 108.8 . . ?
C34C C13D H13B 108.8 . . ?
C12G C13G H13G 117.5 . . ?
C14G C13G C12G 124.9(7) . . ?
C14G C13G H13G 117.6 . . ?
H13D C13H H13E 107.2 . . ?
C14H C13H H13D 107.8 . . ?
C14H C13H H13E 107.8 . . ?
C34G C13H H13D 107.8 . . ?
C34G C13H H13E 107.8 . . ?
C34G C13H C14H 117.9(9) . . ?
O15D C14D O16D 124.8(15) . . ?
O15D C14D C13D 115.7(14) . . ?
O16D C14D C13D 119.2(15) . . ?
C13G C14G C5H 121.5(7) . . ?
C13G C14G C15G 116.4(6) . . ?
C15G C14G C5H 122.1(7) . . ?
O10 C14H O16H 121(2) . . ?
O10 C14H C13H 125(2) . . ?
O16H C14H C13H 113.4(14) . . ?
C14G C15G C16G 121.3(6) . . ?
C14G C15G C20G 123.3(6) . . ?
C16G C15G C20G 115.4(6) . . ?
N17G C16G C11G 117.9(6) . . ?
N17G C16G C15G 123.7(6) . . ?
C15G C16G C11G 118.3(6) . . ?
H17A C17D H17B 108.1 . . ?
C18D C17D H17A 109.5 . . ?
C18D C17D H17B 109.5 . . ?
C18D C17D C44C 110.8(6) . . ?
C44C C17D H17A 109.5 . . ?
C44C C17D H17B 109.5 . . ?
H17C C17H H17D 108.1 . . ?
C18H C17H H17C 109.6 . . ?
C18H C17H H17D 109.6 . . ?
C18H C17H C44G 110.3(6) . . ?
C44G C17H H17C 109.6 . . ?
C44G C17H H17D 109.6 . . ?
O19D C18D C17D 114.5(12) . . ?
O20D C18D O19D 125.6(10) . . ?
O20D C18D C17D 119.9(11) . . ?
N17G C18G C3F 115.3(5) . . ?
N17G C18G C19G 122.7(6) . . ?
C19G C18G C3F 121.9(6) . . ?
O19H C18H O20H 123.9(9) . . ?
O19H C18H C17H 120.5(10) . . ?
O20H C18H C17H 115.6(10) . . ?
C18G C19G H19G 120.4 . . ?
C20G C19G C18G 119.2(6) . . ?
C20G C19G H19G 120.4 . . ?
C15G C20G H20G 119.8 . . ?
C19G C20G C15G 120.4(6) . . ?
C19G C20G H20G 119.8 . . ?
C22C C21C N3B 125.7(4) . . ?
C22C C21C C26C 120.0 . . ?
C26C C21C N3B 114.1(4) . . ?
C21C C22C H22C 120.0 . . ?
C21C C22C C23C 120.0 . . ?
C23C C22C H22C 120.0 . . ?
C22C C23C H23C 120.0 . . ?
C24C C23C C22C 120.0 . . ?
C24C C23C H23C 120.0 . . ?
C23C C24C C9D 116.0(6) . . ?
C23C C24C C25C 120.0 . . ?
C25C C24C C9D 124.0(6) . . ?
C24C C25C C30C 120.0 . . ?
C26C C25C C24C 120.0 . . ?
C26C C25C C30C 120.0 . . ?
C25C C26C C21C 120.0 . . ?
N27C C26C C21C 120.0 . . ?
N27C C26C C25C 120.0 . . ?
C26C N27C C28C 120.0 . . ?
N27C C28C C4B 113.5(5) . . ?
C29C C28C C4B 126.5(5) . . ?
C29C C28C N27C 120.0 . . ?
C28C C29C H29C 120.0 . . ?
C28C C29C C30C 120.0 . . ?
C30C C29C H29C 120.0 . . ?
C25C C30C H30C 120.0 . . ?
C29C C30C C25C 120.0 . . ?
C29C C30C H30C 120.0 . . ?
H21A C21D H21B 108.2 . . ?
C22D C21D H21A 109.6 . . ?
C22D C21D H21B 109.7 . . ?
C54C C21D H21A 109.6 . . ?
C54C C21D H21B 109.7 . . ?
C54C C21D C22D 110.1(6) . . ?
C22G C21G N3F 127.7(2) . . ?
C22G C21G C26G 120.0 . . ?
C26G C21G N3F 111.6(2) . . ?
C21G C22G H22G 120.0 . . ?
C21G C22G C23G 120.0 . . ?
C23G C22G H22G 120.0 . . ?
C22G C23G H23G 120.0 . . ?
C24G C23G C22G 120.0 . . ?
C24G C23G H23G 120.0 . . ?
C23G C24G C9H 115.2(3) . . ?
C25G C24G C9H 124.7(3) . . ?
C25G C24G C23G 120.0 . . ?
C24G C25G C26G 120.0 . . ?
C24G C25G C30G 120.0 . . ?
C26G C25G C30G 120.0 . . ?
C25G C26G C21G 120.0 . . ?
N27G C26G C21G 120.0 . . ?
N27G C26G C25G 120.0 . . ?
C26G N27G C28G 120.0 . . ?
N27G C28G C4F 113.1(3) . . ?
N27G C28G C29G 120.0 . . ?
C29G C28G C4F 126.9(3) . . ?
C28G C29G H29G 120.0 . . ?
C30G C29G C28G 120.0 . . ?
C30G C29G H29G 120.0 . . ?
C25G C30G H30G 120.0 . . ?
C29G C30G C25G 120.0 . . ?
C29G C30G H30G 120.0 . . ?
H21C C21H H21D 108.0 . . ?
C22H C21H H21C 109.4 . . ?
C22H C21H H21D 109.4 . . ?
C22H C21H C54G 111.0(6) . . ?
C54G C21H H21C 109.4 . . ?
C54G C21H H21D 109.4 . . ?
O23D C22D C21D 115.4(12) . . ?
O24D C22D O23D 118.3(14) . . ?
O24D C22D C21D 124.1(13) . . ?
O23H C22H C21H 113.2(10) . . ?
O24H C22H O23H 129.3(11) . . ?
O24H C22H C21H 117.5(10) . . ?
H25A C25D H25B 107.8 . . ?
C26D C25D H25A 109.0 . . ?
C26D C25D H25B 109.0 . . ?
C26D C25D C64C 113.0(10) . . ?
C64C C25D H25A 109.0 . . ?
C64C C25D H25B 109.0 . . ?
H25C C25H H25D 107.6 . . ?
C26H C25H H25C 108.7 . . ?
C26H C25H H25D 108.7 . . ?
C64G C25H H25C 108.7 . . ?
C64G C25H H25D 108.7 . . ?
C64G C25H C26H 114.2(10) . . ?
O27D C26D O28D 111.4(14) . . ?
O27D C26D C25D 129.1(13) . . ?
O28D C26D C25D 118.9(14) . . ?
O27H C26H O28H 127.0(16) . . ?
O27H C26H C25H 117.0(12) . . ?
O28H C26H C25H 115.9(12) . . ?
C74C C29D C3 121(2) . . ?
H29A C29H H29B 107.6 . . ?
C30H C29H H29A 108.6 . . ?
C30H C29H H29B 108.6 . . ?
C74G C29H H29A 108.6 . . ?
C74G C29H H29B 108.6 . . ?
C74G C29H C30H 114.5(7) . . ?
O31H C30H O32H 122.5(8) . . ?
O31H C30H C29H 118.9(8) . . ?
O32H C30H C29H 118.5(8) . . ?
C32C C31C N4B 125.9(3) . . ?
C32C C31C C36C 120.0 . . ?
C36C C31C N4B 113.3(3) . . ?
C31C C32C H32C 120.0 . . ?
C33C C32C C31C 120.0 . . ?
C33C C32C H32C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C32C C33C C34C 120.0 . . ?
C34C C33C H33C 120.0 . . ?
C33C C34C C13D 119.6(5) . . ?
C33C C34C C35C 120.0 . . ?
C35C C34C C13D 120.4(5) . . ?
C34C C35C C40C 120.0 . . ?
C36C C35C C34C 120.0 . . ?
C36C C35C C40C 120.0 . . ?
C35C C36C C31C 120.0 . . ?
N37C C36C C31C 120.0 . . ?
N37C C36C C35C 120.0 . . ?
C38C N37C C36C 120.0 . . ?
N37C C38C C5B 114.6(4) . . ?
N37C C38C C39C 120.0 . . ?
C39C C38C C5B 125.3(4) . . ?
C38C C39C H39C 120.0 . . ?
C40C C39C C38C 120.0 . . ?
C40C C39C H39C 120.0 . . ?
C35C C40C H40C 120.0 . . ?
C39C C40C C35C 120.0 . . ?
C39C C40C H40C 120.0 . . ?
N4F C31G C32G 125.8(6) . . ?
N4F C31G C36G 114.7(5) . . ?
C32G C31G C36G 119.4(6) . . ?
C31G C32G H32G 120.6 . . ?
C33G C32G C31G 118.9(6) . . ?
C33G C32G H32G 120.6 . . ?
C32G C33G H33G 117.9 . . ?
C32G C33G C34G 124.3(6) . . ?
C34G C33G H33G 117.9 . . ?
C33G C34G C13H 120.3(7) . . ?
C33G C34G C35G 117.6(6) . . ?
C35G C34G C13H 122.1(7) . . ?
C36G C35G C34G 119.2(6) . . ?
C40G C35G C34G 123.2(6) . . ?
C40G C35G C36G 117.6(6) . . ?
N37G C36G C31G 116.9(5) . . ?
N37G C36G C35G 122.6(6) . . ?
C35G C36G C31G 120.5(6) . . ?
N37G C38G C5F 116.6(5) . . ?
N37G C38G C39G 123.2(6) . . ?
C39G C38G C5F 120.2(6) . . ?
C38G C39G H39G 121.0 . . ?
C40G C39G C38G 118.0(6) . . ?
C40G C39G H39G 121.0 . . ?
C35G C40G C39G 120.1(6) . . ?
C35G C40G H40G 119.9 . . ?
C39G C40G H40G 119.9 . . ?
C42C C41C N5B 126.9(3) . . ?
C42C C41C C46C 120.0 . . ?
C46C C41C N5B 112.7(3) . . ?
C41C C42C H42C 120.0 . . ?
C43C C42C C41C 120.0 . . ?
C43C C42C H42C 120.0 . . ?
C42C C43C H43C 120.0 . . ?
C44C C43C C42C 120.0 . . ?
C44C C43C H43C 120.0 . . ?
C43C C44C C17D 114.3(5) . . ?
C43C C44C C45C 120.0 . . ?
C45C C44C C17D 125.6(5) . . ?
C44C C45C C46C 120.0 . . ?
C44C C45C C50C 120.0 . . ?
C46C C45C C50C 120.0 . . ?
C45C C46C C41C 120.0 . . ?
N47C C46C C41C 120.0 . . ?
N47C C46C C45C 120.0 . . ?
C48C N47C C46C 120.0 . . ?
N47C C48C C6B 113.9(4) . . ?
N47C C48C C49C 120.0 . . ?
C49C C48C C6B 125.6(4) . . ?
C48C C49C H49C 120.0 . . ?
C48C C49C C50C 120.0 . . ?
C50C C49C H49C 120.0 . . ?
C45C C50C H50C 120.0 . . ?
C49C C50C C45C 120.0 . . ?
C49C C50C H50C 120.0 . . ?
N5F C41G C42G 125.8(6) . . ?
N5F C41G C46G 116.4(5) . . ?
C42G C41G C46G 117.6(5) . . ?
C41G C42G H42G 120.2 . . ?
C41G C42G C43G 119.6(7) . . ?
C43G C42G H42G 120.2 . . ?
C42G C43G H43G 118.7 . . ?
C44G C43G C42G 122.5(6) . . ?
C44G C43G H43G 118.8 . . ?
C43G C44G C17H 120.1(7) . . ?
C43G C44G C45G 119.3(6) . . ?
C45G C44G C17H 120.6(7) . . ?
C44G C45G C46G 118.2(6) . . ?
C50G C45G C44G 125.3(6) . . ?
C50G C45G C46G 116.5(6) . . ?
N47G C46G C41G 116.1(5) . . ?
N47G C46G C45G 121.5(6) . . ?
C41G C46G C45G 122.4(6) . . ?
N47G C48G C6F 116.4(5) . . ?
N47G C48G C49G 123.5(5) . . ?
C49G C48G C6F 120.1(6) . . ?
C48G C49G H49G 121.2 . . ?
C50G C49G C48G 117.6(6) . . ?
C50G C49G H49G 121.2 . . ?
C45G C50G H50G 118.9 . . ?
C49G C50G C45G 122.3(6) . . ?
C49G C50G H50G 118.9 . . ?
C52C C51C N6B 127.4(3) . . ?
C52C C51C C56C 120.0 . . ?
C56C C51C N6B 112.2(3) . . ?
C51C C52C H52C 120.0 . . ?
C51C C52C C53C 120.0 . . ?
C53C C52C H52C 120.0 . . ?
C52C C53C H53C 120.0 . . ?
C52C C53C C54C 120.0 . . ?
C54C C53C H53C 120.0 . . ?
C53C C54C C21D 113.1(4) . . ?
C55C C54C C21D 126.8(4) . . ?
C55C C54C C53C 120.0 . . ?
C54C C55C C56C 120.0 . . ?
C54C C55C C60C 120.0 . . ?
C56C C55C C60C 120.0 . . ?
C55C C56C C51C 120.0 . . ?
N57C C56C C51C 120.0 . . ?
N57C C56C C55C 120.0 . . ?
C58C N57C C56C 120.0 . . ?
N57C C58C C7B 113.9(3) . . ?
N57C C58C C59C 120.0 . . ?
C59C C58C C7B 125.9(3) . . ?
C58C C59C H59C 120.0 . . ?
C60C C59C C58C 120.0 . . ?
C60C C59C H59C 120.0 . . ?
C55C C60C H60C 120.0 . . ?
C59C C60C C55C 120.0 . . ?
C59C C60C H60C 120.0 . . ?
N6F C51G C56G 115.3(5) . . ?
C52G C51G N6F 125.4(6) . . ?
C52G C51G C56G 119.3(6) . . ?
C51G C52G H52G 120.1 . . ?
C51G C52G C53G 119.8(7) . . ?
C53G C52G H52G 120.1 . . ?
C52G C53G H53G 118.4 . . ?
C54G C53G C52G 123.2(7) . . ?
C54G C53G H53G 118.4 . . ?
C53G C54G C21H 120.6(6) . . ?
C53G C54G C55G 118.3(6) . . ?
C55G C54G C21H 121.1(7) . . ?
C54G C55G C56G 119.4(6) . . ?
C54G C55G C60G 124.7(6) . . ?
C60G C55G C56G 115.9(6) . . ?
N57G C56G C51G 117.6(5) . . ?
N57G C56G C55G 122.8(5) . . ?
C51G C56G C55G 119.6(5) . . ?
N57G C58G C7F 117.6(5) . . ?
N57G C58G C59G 124.4(6) . . ?
C59G C58G C7F 118.0(5) . . ?
C58G C59G H59G 121.1 . . ?
C60G C59G C58G 117.9(6) . . ?
C60G C59G H59G 121.1 . . ?
C55G C60G H60G 119.5 . . ?
C59G C60G C55G 121.1(6) . . ?
C59G C60G H60G 119.5 . . ?
C62C C61C N7B 126.1(2) . . ?
C62C C61C C66C 120.0 . . ?
C66C C61C N7B 113.7(2) . . ?
C61C C62C H62C 120.0 . . ?
C63C C62C C61C 120.0 . . ?
C63C C62C H62C 120.0 . . ?
C62C C63C H63C 120.0 . . ?
C64C C63C C62C 120.0 . . ?
C64C C63C H63C 120.0 . . ?
C63C C64C C25D 114.3(5) . . ?
C65C C64C C25D 125.0(5) . . ?
C65C C64C C63C 120.0 . . ?
C64C C65C C66C 120.0 . . ?
C64C C65C C70C 120.0 . . ?
C66C C65C C70C 120.0 . . ?
C65C C66C C61C 120.0 . . ?
N67C C66C C61C 120.0 . . ?
N67C C66C C65C 120.0 . . ?
C66C N67C C68C 120.0 . . ?
N67C C68C C8B 115.2(3) . . ?
C69C C68C C8B 124.6(3) . . ?
C69C C68C N67C 120.0 . . ?
C68C C69C H69C 120.0 . . ?
C68C C69C C70C 120.0 . . ?
C70C C69C H69C 120.0 . . ?
C65C C70C H70C 120.0 . . ?
C69C C70C C65C 120.0 . . ?
C69C C70C H70C 120.0 . . ?
N7F C61G C66G 115.8(5) . . ?
C62G C61G N7F 125.1(6) . . ?
C62G C61G C66G 119.1(5) . . ?
C61G C62G H62G 120.3 . . ?
C63G C62G C61G 119.4(6) . . ?
C63G C62G H62G 120.3 . . ?
C62G C63G H63G 118.2 . . ?
C62G C63G C64G 123.6(6) . . ?
C64G C63G H63G 118.2 . . ?
C63G C64G C25H 121.6(7) . . ?
C63G C64G C65G 117.6(5) . . ?
C65G C64G C25H 120.8(8) . . ?
C64G C65G C70G 124.2(6) . . ?
C66G C65G C64G 119.2(6) . . ?
C66G C65G C70G 116.4(6) . . ?
N67G C66G C61G 116.2(5) . . ?
N67G C66G C65G 122.9(6) . . ?
C65G C66G C61G 120.9(6) . . ?
N67G C68G C8F 116.5(5) . . ?
N67G C68G C69G 123.5(6) . . ?
C69G C68G C8F 120.0(5) . . ?
C68G C69G H69G 120.5 . . ?
C68G C69G C70G 119.1(6) . . ?
C70G C69G H69G 120.5 . . ?
C65G C70G H70G 120.0 . . ?
C69G C70G C65G 120.0(6) . . ?
C69G C70G H70G 120.0 . . ?
C72C C71C N8B 127.3(2) . . ?
C72C C71C C76C 120.0 . . ?
C76C C71C N8B 112.5(2) . . ?
C71C C72C H72C 120.0 . . ?
C71C C72C C73C 120.0 . . ?
C73C C72C H72C 120.0 . . ?
C72C C73C H73C 120.0 . . ?
C74C C73C C72C 120.0 . . ?
C74C C73C H73C 120.0 . . ?
C73C C74C C29D 119.0(7) . . ?
C73C C74C C75C 120.0 . . ?
C75C C74C C29D 121.0(6) . . ?
C74C C75C C80C 120.0 . . ?
C76C C75C C74C 120.0 . . ?
C76C C75C C80C 120.0 . . ?
C75C C76C C71C 120.0 . . ?
N77C C76C C71C 120.0 . . ?
N77C C76C C75C 120.0 . . ?
C76C N77C C78C 120.0 . . ?
N77C C78C C9B 114.3(3) . . ?
C79C C78C C9B 125.3(3) . . ?
C79C C78C N77C 120.0 . . ?
C78C C79C H79C 120.0 . . ?
C78C C79C C80C 120.0 . . ?
C80C C79C H79C 120.0 . . ?
C75C C80C H80C 120.0 . . ?
C79C C80C C75C 120.0 . . ?
C79C C80C H80C 120.0 . . ?
N8F C71G C72G 124.8(5) . . ?
N8F C71G C76G 115.9(5) . . ?
C72G C71G C76G 119.2(6) . . ?
C71G C72G H72G 119.6 . . ?
C73G C72G C71G 120.7(6) . . ?
C73G C72G H72G 119.6 . . ?
C72G C73G H73G 119.5 . . ?
C74G C73G C72G 121.0(6) . . ?
C74G C73G H73G 119.5 . . ?
C73G C74G C29H 120.1(6) . . ?
C73G C74G C75G 120.7(6) . . ?
C75G C74G C29H 119.2(7) . . ?
C74G C75G C76G 119.4(6) . . ?
C74G C75G C80G 125.4(6) . . ?
C80G C75G C76G 115.2(6) . . ?
N77G C76G C71G 117.7(5) . . ?
N77G C76G C75G 123.5(5) . . ?
C71G C76G C75G 118.8(5) . . ?
N77G C78G C9F 118.6(5) . . ?
N77G C78G C79G 121.1(5) . . ?
C79G C78G C9F 120.2(5) . . ?
C78G C79G H79G 119.3 . . ?
C80G C79G C78G 121.4(6) . . ?
C80G C79G H79G 119.3 . . ?
C75G C80G H80G 119.7 . . ?
C79G C80G C75G 120.6(6) . . ?
C79G C80G H80G 119.7 . . ?
O71W Ca16 O0AA 79.1(9) . . ?
O2 Ca16 O71W 102.6(9) . . ?
O2 Ca16 O0AA 176.2(10) . . ?
O4 Ca16 O71W 99.1(11) . . ?
O4 Ca16 O2 120.9(10) . . ?
O4 Ca16 O0AA 61.8(10) . . ?
O92W O7 Ca1A 108.8(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca00 O7D C6D O8D 15.7(18) 5_676 . . . ?
Ca00 O7D C6D C5D -171.1(13) 5_676 . . . ?
Ca00 O8D C6D Ca00 -176(5) . . . 5_676 ?
Ca00 O8D C6D O7D -15.4(18) 5_676 . . . ?
Ca00 O8D C6D O7D 169(3) . . . . ?
Ca00 O8D C6D C5D -5(5) . . . . ?
Ca00 O8D C6D C5D 171.0(12) 5_676 . . . ?
Ca0A O8F C8F N8F 123.0(18) 8_655 . . . ?
Ca0A O8F C8F C68G -58(2) 8_655 . . . ?
Ca01 O7H C6H O8H -6.9(7) 6_656 . . . ?
Ca01 O7H C6H C5H 172.7(5) 6_656 . . . ?
Ca01 O8H C6H O7H 6.9(7) 6_656 . . . ?
Ca01 O8H C6H C5H -172.7(6) 6_656 . . . ?
Ca01 O12H C10H Ca03 164.3(11) . . . . ?
Ca01 O12H C10H O11H 159.9(8) . . . . ?
Ca01 O12H C10H C9H -23.7(14) . . . . ?
Ca1A O1B C1B N1B 175.0(10) . . . . ?
Ca1A O1B C1B C9A -2(2) . . . . ?
Ca1A O11D C10D O12D 149(2) . . . . ?
Ca1A O11D C10D C9D -32(3) . . . . ?
Ca02 O7F C7F N7F -89.6(7) 8_655 . . . ?
Ca02 O7F C7F C58G 85.4(6) 8_655 . . . ?
Ca02 O24D C22D O23D -9(2) . . . . ?
Ca02 O24D C22D C21D 153.7(10) . . . . ?
Ca02 O36W O38W O39W 69.0(9) . . . . ?
Ca03 O7H C6H Ca01 -154.7(11) 6_656 . . 6_656 ?
Ca03 O7H C6H O8H -161.6(7) 6_656 . . . ?
Ca03 O7H C6H C5H 18.1(15) 6_656 . . . ?
Ca03 O11H C10H O12H 4.3(6) . . . . ?
Ca03 O11H C10H C9H -172.0(5) . . . . ?
Ca03 O12H C10H O11H -4.5(7) . . . . ?
Ca03 O12H C10H C9H 172.0(5) . . . . ?
Ca03 O32H C30H O31H -17.1(14) . . . . ?
Ca03 O32H C30H C29H 162.4(6) . . . . ?
Ca04 O8B C8B N8B 131(2) . . . . ?
Ca04 O8B C8B C68C -50(2) . . . . ?
Ca04 O9F C9F O10F -8(3) . . . . ?
Ca04 O9F C9F C78G 173(2) . . . . ?
Ca04 O20D C18D O19D -37.7(15) . . . . ?
Ca04 O20D C18D C17D 141.8(9) . . . . ?
Ca04 O24H C22H O23H 96(3) . . . . ?
Ca04 O24H C22H C21H -87(3) . . . . ?
O1B C1B C9A O8A -170.5(8) . . . . ?
O1F C1F C9E O8E 173.0(7) . . . . ?
O2E C3E C4E O5E 57.5(15) . . . . ?
O3B C3B C18C N17C -159.9(5) . . . . ?
O3B C3B C18C C19C 23.0(8) . . . . ?
O3DA C3A C4A O5A -80.3(17) . . . . ?
O3F C3F C18G N17G 155.9(5) . . . . ?
O3F C3F C18G C19G -21.4(8) . . . . ?
O4B C4B C28C N27C -165.5(5) . . . . ?
O4B C4B C28C C29C 16.6(8) . . . . ?
O4F C4F C28G N27G 167.4(4) . . . . ?
O4F C4F C28G C29G -15.1(7) . . . . ?
O5A C6A C7A O8A -172.0(6) . . . . ?
O5B C5B C38C N37C -167.9(5) . . . . ?
O5B C5B C38C C39C 15.3(8) . . . . ?
O5E C6E C7E O8E 69.7(10) . . . . ?
O5F C5F C38G N37G 160.5(5) . . . . ?
O5F C5F C38G C39G -17.9(8) . . . . ?
O6B C6B C48C N47C -164.7(5) . . . . ?
O6B C6B C48C C49C 23.2(7) . . . . ?
O6F C6F C48G N47G 167.5(5) . . . . ?
O6F C6F C48G C49G -11.9(8) . . . . ?
O7B C7B C58C N57C -165.9(4) . . . . ?
O7B C7B C58C C59C 19.8(6) . . . . ?
O7F C7F C58G N57G -178.6(5) . . . . ?
O7F C7F C58G C59G 0.4(8) . . . . ?
O8B C8B C68C N67C -170.9(4) . . . . ?
O8B C8B C68C C69C 13.9(7) . . . . ?
O8F C8F C68G N67G 162.4(5) . . . . ?
O8F C8F C68G C69G -18.6(8) . . . . ?
O9B C9B C78C N77C 178.6(4) . . . . ?
O9B C9B C78C C79C 5.9(7) . . . . ?
O9F C9F C78G N77G 177.2(5) . . . . ?
O9F C9F C78G C79G 1.1(8) . . . . ?
O10B C9B C78C N77C -2.4(5) . . . . ?
O10B C9B C78C C79C -175.2(3) . . . . ?
O10F C9F C78G N77G -2.0(8) . . . . ?
O10F C9F C78G C79G -178.1(5) . . . . ?
O36W O38W O39W Ca02 -67.8(8) . . . . ?
N1B C1B C9A O8A 12.4(10) . . . . ?
N1B C1C C2C C3C 169.4(5) . . . . ?
N1B C1C C6C C5C -170.8(4) . . . . ?
N1B C1C C6C N7C 9.2(4) . . . . ?
N1F C1F C9E O8E -8.3(9) . . . . ?
N1F C1G C2G C3G -172.0(4) . . . . ?
N1F C1G C6G C5G 172.7(4) . . . . ?
N1F C1G C6G N7G -7.3(4) . . . . ?
N2B C11C C12C C13C 171.3(4) . . . . ?
N2B C11C C16C C15C -172.4(3) . . . . ?
N2B C11C C16C N17C 7.6(3) . . . . ?
N2F C11G C12G C13G -174.7(6) . . . . ?
N2F C11G C16G N17G -4.9(7) . . . . ?
N2F C11G C16G C15G 171.8(5) . . . . ?
N3B C3B C18C N17C 17.6(7) . . . . ?
N3B C3B C18C C19C -159.5(5) . . . . ?
N3B C21C C22C C23C 173.7(4) . . . . ?
N3B C21C C26C C25C -174.4(4) . . . . ?
N3B C21C C26C N27C 5.6(4) . . . . ?
N3F C3F C18G N17G -23.9(7) . . . . ?
N3F C3F C18G C19G 158.8(5) . . . . ?
N3F C21G C22G C23G -169.5(3) . . . . ?
N3F C21G C26G C25G 171.1(3) . . . . ?
N3F C21G C26G N27G -8.9(3) . . . . ?
N4B C4B C28C N27C 13.1(6) . . . . ?
N4B C4B C28C C29C -164.9(4) . . . . ?
N4B C31C C32C C33C 169.5(4) . . . . ?
N4B C31C C36C C35C -170.8(3) . . . . ?
N4B C31C C36C N37C 9.2(3) . . . . ?
N4F C4F C28G N27G -11.5(5) . . . . ?
N4F C4F C28G C29G 166.0(3) . . . . ?
N4F C31G C32G C33G -174.9(6) . . . . ?
N4F C31G C36G N37G -5.4(7) . . . . ?
N4F C31G C36G C35G 174.3(5) . . . . ?
N5B C5B C38C N37C 11.2(6) . . . . ?
N5B C5B C38C C39C -165.6(4) . . . . ?
N5B C41C C42C C43C 172.6(4) . . . . ?
N5B C41C C46C C45C -173.6(3) . . . . ?
N5B C41C C46C N47C 6.4(3) . . . . ?
N5F C5F C38G N37G -18.1(6) . . . . ?
N5F C5F C38G C39G 163.5(5) . . . . ?
N5F C41G C42G C43G -173.1(6) . . . . ?
N5F C41G C46G N47G -8.5(7) . . . . ?
N5F C41G C46G C45G 170.5(5) . . . . ?
N6B C6B C48C N47C 12.1(6) . . . . ?
N6B C6B C48C C49C -160.0(4) . . . . ?
N6B C51C C52C C53C 171.7(4) . . . . ?
N6B C51C C56C C55C -172.9(3) . . . . ?
N6B C51C C56C N57C 7.1(3) . . . . ?
N6F C6F C48G N47G -12.8(7) . . . . ?
N6F C6F C48G C49G 167.8(5) . . . . ?
N6F C51G C52G C53G -175.1(6) . . . . ?
N6F C51G C56G N57G -4.0(7) . . . . ?
N6F C51G C56G C55G 174.4(5) . . . . ?
N7B C7B C58C N57C 15.2(5) . . . . ?
N7B C7B C58C C59C -159.1(3) . . . . ?
N7B C61C C62C C63C 174.4(4) . . . . ?
N7B C61C C66C C65C -175.0(3) . . . . ?
N7B C61C C66C N67C 5.0(3) . . . . ?
N7F C7F C58G N57G -3.0(7) . . . . ?
N7F C7F C58G C59G 176.0(5) . . . . ?
N7F C61G C62G C63G -178.3(6) . . . . ?
N7F C61G C66G N67G -4.6(7) . . . . ?
N7F C61G C66G C65G 174.2(5) . . . . ?
N8B C8B C68C N67C 7.9(6) . . . . ?
N8B C8B C68C C69C -167.4(4) . . . . ?
N8B C71C C72C C73C 174.2(4) . . . . ?
N8B C71C C76C C75C -175.0(3) . . . . ?
N8B C71C C76C N77C 5.0(3) . . . . ?
N8F C8F C68G N67G -18.9(7) . . . . ?
N8F C8F C68G C69G 160.2(5) . . . . ?
N8F C71G C72G C73G -173.9(6) . . . . ?
N8F C71G C76G N77G -4.6(7) . . . . ?
N8F C71G C76G C75G 175.3(5) . . . . ?
N17G C18G C19G C20G 3.7(9) . . . . ?
N37G C38G C39G C40G 5.1(9) . . . . ?
N47G C48G C49G C50G 1.3(9) . . . . ?
N57G C58G C59G C60G 3.8(9) . . . . ?
N67G C68G C69G C70G 1.5(8) . . . . ?
N77G C78G C79G C80G 2.0(9) . . . . ?
C1B N1B C1C C2C 5.0(9) . . . . ?
C1B N1B C1C C6C 175.0(6) . . . . ?
C1C N1B C1B O1B 0.3(12) . . . . ?
C1C N1B C1B C9A 177.4(6) . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C1C C6C N7C C8C 180.0 . . . . ?
C2C C1C C6C C5C 0.0 . . . . ?
C2C C1C C6C N7C 180.0 . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C2C C3C C4C C1D 172.9(5) . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C3C C4C C5C C10C 180.0 . . . . ?
C3C C4C C1D C2D 92.4(9) . . . . ?
C4C C5C C6C C1C 0.0 . . . . ?
C4C C5C C6C N7C 180.0 . . . . ?
C4C C5C C10C C9C 180.0 . . . . ?
C4C C1D C2D O3D -90.8(11) . . . . ?
C4C C1D C2D O4D 91.1(13) . . . . ?
C5C C4C C1D C2D -95.1(9) . . . . ?
C5C C6C N7C C8C 0.0 . . . . ?
C6C C1C C2C C3C 0.0 . . . . ?
C6C C5C C10C C9C 0.0 . . . . ?
C6C N7C C8C C9C 0.0 . . . . ?
C6C N7C C8C C2B -171.1(4) . . . . ?
N7C C8C C9C C10C 0.0 . . . . ?
N7C C8C C2B O2B -161.2(5) . . . . ?
N7C C8C C2B N2B 18.7(7) . . . . ?
C8C C9C C10C C5C 0.0 . . . . ?
C9C C8C C2B O2B 28.3(8) . . . . ?
C9C C8C C2B N2B -151.9(5) . . . . ?
C10C C5C C6C C1C 180.0 . . . . ?
C10C C5C C6C N7C 0.0 . . . . ?
C1D C4C C5C C6C -172.1(5) . . . . ?
C1D C4C C5C C10C 7.9(5) . . . . ?
C1E O2E C3E C4E 179.2(15) . . . . ?
C1F N1F C1G C2G -3.8(8) . . . . ?
C1F N1F C1G C6G -176.2(5) . . . . ?
C1G N1F C1F O1F 0.7(11) . . . . ?
C1G N1F C1F C9E -177.9(5) . . . . ?
C1G C2G C3G C4G 0.0 . . . . ?
C1G C6G N7G C8G 180.0 . . . . ?
C2G C1G C6G C5G 0.0 . . . . ?
C2G C1G C6G N7G 180.0 . . . . ?
C2G C3G C4G C5G 0.0 . . . . ?
C2G C3G C4G C1H 176.5(5) . . . . ?
C3G C4G C5G C6G 0.0 . . . . ?
C3G C4G C5G C10G 180.0 . . . . ?
C3G C4G C1H C2H 108.8(10) . . . . ?
C4G C5G C6G C1G 0.0 . . . . ?
C4G C5G C6G N7G 180.0 . . . . ?
C4G C5G C10G C9G 180.0 . . . . ?
C4G C1H C2H O3H -43.4(15) . . . . ?
C4G C1H C2H O4H 129.6(12) . . . . ?
C5G C4G C1H C2H -74.9(11) . . . . ?
C5G C6G N7G C8G 0.0 . . . . ?
C6G C1G C2G C3G 0.0 . . . . ?
C6G C5G C10G C9G 0.0 . . . . ?
C6G N7G C8G C9G 0.0 . . . . ?
C6G N7G C8G C2F 176.3(4) . . . . ?
N7G C8G C9G C10G 0.0 . . . . ?
N7G C8G C2F O2F 160.4(5) . . . . ?
N7G C8G C2F N2F -17.3(6) . . . . ?
C8G C9G C10G C5G 0.0 . . . . ?
C9G C8G C2F O2F -23.4(8) . . . . ?
C9G C8G C2F N2F 158.9(4) . . . . ?
C10G C5G C6G C1G 180.0 . . . . ?
C10G C5G C6G N7G 0.0 . . . . ?
C1H C4G C5G C6G -176.1(6) . . . . ?
C1H C4G C5G C10G 3.9(6) . . . . ?
C2B N2B C11C C12C 6.6(8) . . . . ?
C2B N2B C11C C16C 178.4(6) . . . . ?
C2B C8C C9C C10C 170.1(5) . . . . ?
C2F N2F C11G C12G -2.0(10) . . . . ?
C2F N2F C11G C16G -179.5(6) . . . . ?
C2F C8G C9G C10G -176.0(4) . . . . ?
C3B N3B C21C C22C 6.2(9) . . . . ?
C3B N3B C21C C26C -179.8(6) . . . . ?
C3B C18C C19C C20C 176.9(5) . . . . ?
C3F N3F C21G C22G 4.1(7) . . . . ?
C3F N3F C21G C26G -166.1(5) . . . . ?
C3F C18G C19G C20G -179.2(5) . . . . ?
C4A O5A C6A C7A -179.4(8) . . . . ?
C4B N4B C31C C32C 11.8(7) . . . . ?
C4B N4B C31C C36C -178.1(5) . . . . ?
C4B C28C C29C C30C 177.9(4) . . . . ?
C4E O5E C6E C7E 164.5(8) . . . . ?
C4F N4F C31G C32G -4.2(9) . . . . ?
C4F N4F C31G C36G 178.2(5) . . . . ?
C4F C28G C29G C30G -177.4(3) . . . . ?
C5B N5B C41C C42C 8.4(7) . . . . ?
C5B N5B C41C C46C -178.6(5) . . . . ?
C5B C38C C39C C40C 176.7(4) . . . . ?
C5D C14C C15C C16C 176.2(5) . . . . ?
C5D C14C C15C C20C -3.8(5) . . . . ?
C5F N5F C41G C42G -1.1(9) . . . . ?
C5F N5F C41G C46G -176.7(5) . . . . ?
C5F C38G C39G C40G -176.6(6) . . . . ?
C5H C14G C15G C16G 178.6(6) . . . . ?
C5H C14G C15G C20G -2.0(10) . . . . ?
C6A O5A C4A C3A -167.4(9) . . . . ?
C6B N6B C51C C52C 10.9(7) . . . . ?
C6B N6B C51C C56C -176.8(5) . . . . ?
C6B C48C C49C C50C 171.6(4) . . . . ?
C6D C5D C14C C13C -89.9(11) . . . . ?
C6D C5D C14C C15C 93.7(11) . . . . ?
C6E O5E C4E C3E -167.3(10) . . . . ?
C6F N6F C51G C52G -1.5(9) . . . . ?
C6F N6F C51G C56G 178.3(5) . . . . ?
C6F C48G C49G C50G -179.4(5) . . . . ?
C6H C5H C14G C13G 108.2(9) . . . . ?
C6H C5H C14G C15G -68.9(10) . . . . ?
C7 O3DA C3A C4A -150(2) . . . . ?
C7A O8A C9A C1B -179.1(7) . . . . ?
C7B N7B C61C C62C 8.4(6) . . . . ?
C7B N7B C61C C66C -176.9(4) . . . . ?
C7B C58C C59C C60C 174.0(4) . . . . ?
C7E O8E C9E C1F -87.5(9) . . . . ?
C7F N7F C61G C62G -20.1(9) . . . . ?
C7F N7F C61G C66G 160.7(5) . . . . ?
C7F C58G C59G C60G -175.1(5) . . . . ?
C8B N8B C71C C72C 15.9(7) . . . . ?
C8B N8B C71C C76C -169.5(5) . . . . ?
C8B C68C C69C C70C 175.0(4) . . . . ?
C8F N8F C71G C72G -2.6(9) . . . . ?
C8F N8F C71G C76G 179.8(5) . . . . ?
C8F C68G C69G C70G -177.5(5) . . . . ?
C9A O8A C7A C6A -173.2(7) . . . . ?
C9B C78C C79C C80C 172.4(4) . . . . ?
C9D C24C C25C C26C -177.0(6) . . . . ?
C9D C24C C25C C30C 3.0(6) . . . . ?
C9E O8E C7E C6E -153.8(8) . . . . ?
C9F C78G C79G C80G 178.0(6) . . . . ?
C9H C24G C25G C26G -176.5(4) . . . . ?
C9H C24G C25G C30G 3.5(4) . . . . ?
C10D C9D C24C C23C 98.5(11) . . . . ?
C10D C9D C24C C25C -84.5(13) . . . . ?
C10H C9H C24G C23G 114.1(5) . . . . ?
C10H C9H C24G C25G -69.3(6) . . . . ?
C11C N2B C2B O2B 2.5(11) . . . . ?
C11C N2B C2B C8C -177.4(5) . . . . ?
C11C C12C C13C C14C 0.0 . . . . ?
C11C C16C N17C C18C 180.0 . . . . ?
C12C C11C C16C C15C 0.0 . . . . ?
C12C C11C C16C N17C 180.0 . . . . ?
C12C C13C C14C C5D -176.7(5) . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C13C C14C C15C C16C 0.0 . . . . ?
C13C C14C C15C C20C 180.0 . . . . ?
C14C C5D C6D O7D 36(2) . . . . ?
C14C C5D C6D O8D -150.9(14) . . . . ?
C14C C15C C16C C11C 0.0 . . . . ?
C14C C15C C16C N17C 180.0 . . . . ?
C14C C15C C20C C19C 180.0 . . . . ?
C15C C16C N17C C18C 0.0 . . . . ?
C16C C11C C12C C13C 0.0 . . . . ?
C16C C15C C20C C19C 0.0 . . . . ?
C16C N17C C18C C3B -177.4(4) . . . . ?
C16C N17C C18C C19C 0.0 . . . . ?
N17C C18C C19C C20C 0.0 . . . . ?
C18C C19C C20C C15C 0.0 . . . . ?
C20C C15C C16C C11C 180.0 . . . . ?
C20C C15C C16C N17C 0.0 . . . . ?
C11G N2F C2F O2F -4.5(10) . . . . ?
C11G N2F C2F C8G 173.1(5) . . . . ?
C11G C12G C13G C14G 3.1(10) . . . . ?
C12G C11G C16G N17G 177.5(5) . . . . ?
C12G C11G C16G C15G -5.8(8) . . . . ?
C12G C13G C14G C5H 177.8(7) . . . . ?
C12G C13G C14G C15G -5.1(10) . . . . ?
C13D C34C C35C C36C -179.6(6) . . . . ?
C13D C34C C35C C40C 0.4(6) . . . . ?
C13G C14G C15G C16G 1.4(9) . . . . ?
C13G C14G C15G C20G -179.2(6) . . . . ?
C13H C34G C35G C36G 179.3(8) . . . . ?
C13H C34G C35G C40G 0.8(12) . . . . ?
C14D C13D C34C C33C 118.9(10) . . . . ?
C14D C13D C34C C35C -61.5(13) . . . . ?
C14G C5H C6H O7H 129.1(8) . . . . ?
C14G C5H C6H O8H -51.2(10) . . . . ?
C14G C15G C16G N17G -179.8(6) . . . . ?
C14G C15G C16G C11G 3.7(8) . . . . ?
C14G C15G C20G C19G -178.5(6) . . . . ?
C14H C13H C34G C33G 110.5(13) . . . . ?
C14H C13H C34G C35G -71.7(14) . . . . ?
C16G N17G C18G C3F -179.3(5) . . . . ?
C16G N17G C18G C19G -2.1(8) . . . . ?
C16G C11G C12G C13G 2.6(9) . . . . ?
C16G C15G C20G C19G 0.9(8) . . . . ?
C17D C44C C45C C46C -177.6(5) . . . . ?
C17D C44C C45C C50C 2.4(5) . . . . ?
C17H C44G C45G C46G -174.3(6) . . . . ?
C17H C44G C45G C50G 4.9(9) . . . . ?
C18D C17D C44C C43C -95.1(9) . . . . ?
C18D C17D C44C C45C 82.6(10) . . . . ?
C18G N17G C16G C11G 176.3(5) . . . . ?
C18G N17G C16G C15G -0.2(8) . . . . ?
C18G C19G C20G C15G -3.0(9) . . . . ?
C18H C17H C44G C43G -95.4(9) . . . . ?
C18H C17H C44G C45G 82.6(9) . . . . ?
C20G C15G C16G N17G 0.8(8) . . . . ?
C20G C15G C16G C11G -175.7(5) . . . . ?
C21C N3B C3B O3B 4.7(12) . . . . ?
C21C N3B C3B C18C -172.6(5) . . . . ?
C21C C22C C23C C24C 0.0 . . . . ?
C21C C26C N27C C28C 180.0 . . . . ?
C22C C21C C26C C25C 0.0 . . . . ?
C22C C21C C26C N27C 180.0 . . . . ?
C22C C23C C24C C9D 177.2(6) . . . . ?
C22C C23C C24C C25C 0.0 . . . . ?
C23C C24C C25C C26C 0.0 . . . . ?
C23C C24C C25C C30C 180.0 . . . . ?
C24C C9D C10D O11D -47.8(17) . . . . ?
C24C C9D C10D O12D 130.7(14) . . . . ?
C24C C25C C26C C21C 0.0 . . . . ?
C24C C25C C26C N27C 180.0 . . . . ?
C24C C25C C30C C29C 180.0 . . . . ?
C25C C26C N27C C28C 0.0 . . . . ?
C26C C21C C22C C23C 0.0 . . . . ?
C26C C25C C30C C29C 0.0 . . . . ?
C26C N27C C28C C4B -178.1(4) . . . . ?
C26C N27C C28C C29C 0.0 . . . . ?
N27C C28C C29C C30C 0.0 . . . . ?
C28C C29C C30C C25C 0.0 . . . . ?
C30C C25C C26C C21C 180.0 . . . . ?
C30C C25C C26C N27C 0.0 . . . . ?
C21D C54C C55C C56C -177.0(5) . . . . ?
C21D C54C C55C C60C 3.0(5) . . . . ?
C21G N3F C3F O3F -13.1(9) . . . . ?
C21G N3F C3F C18G 166.8(4) . . . . ?
C21G C22G C23G C24G 0.0 . . . . ?
C21G C26G N27G C28G 180.0 . . . . ?
C22G C21G C26G C25G 0.0 . . . . ?
C22G C21G C26G N27G 180.0 . . . . ?
C22G C23G C24G C9H 176.8(4) . . . . ?
C22G C23G C24G C25G 0.0 . . . . ?
C23G C24G C25G C26G 0.0 . . . . ?
C23G C24G C25G C30G 180.0 . . . . ?
C24G C9H C10H O11H -47.3(8) . . . . ?
C24G C9H C10H O12H 136.3(6) . . . . ?
C24G C25G C26G C21G 0.0 . . . . ?
C24G C25G C26G N27G 180.0 . . . . ?
C24G C25G C30G C29G 180.0 . . . . ?
C25G C26G N27G C28G 0.0 . . . . ?
C26G C21G C22G C23G 0.0 . . . . ?
C26G C25G C30G C29G 0.0 . . . . ?
C26G N27G C28G C4F 177.7(3) . . . . ?
C26G N27G C28G C29G 0.0 . . . . ?
N27G C28G C29G C30G 0.0 . . . . ?
C28G C29G C30G C25G 0.0 . . . . ?
C30G C25G C26G C21G 180.0 . . . . ?
C30G C25G C26G N27G 0.0 . . . . ?
C21H C54G C55G C56G 176.2(6) . . . . ?
C21H C54G C55G C60G -4.4(9) . . . . ?
C22D C21D C54C C53C -100.3(8) . . . . ?
C22D C21D C54C C55C 76.9(10) . . . . ?
C22H C21H C54G C53G 73.5(9) . . . . ?
C22H C21H C54G C55G -105.8(8) . . . . ?
C25D C64C C65C C66C -169.9(7) . . . . ?
C25D C64C C65C C70C 10.1(7) . . . . ?
C25H C64G C65G C66G 176.2(8) . . . . ?
C25H C64G C65G C70G 2.5(12) . . . . ?
C26D C25D C64C C63C 111.6(10) . . . . ?
C26D C25D C64C C65C -78.1(12) . . . . ?
C26H C25H C64G C63G -106.8(11) . . . . ?
C26H C25H C64G C65G 73.2(11) . . . . ?
C29D C74C C75C C76C -179.2(10) . . . . ?
C29D C74C C75C C80C 0.8(10) . . . . ?
C29H C74G C75G C76G -179.6(6) . . . . ?
C29H C74G C75G C80G 0.6(10) . . . . ?
C30H C29H C74G C73G -13.7(11) . . . . ?
C30H C29H C74G C75G 167.3(7) . . . . ?
C31C N4B C4B O4B 4.2(11) . . . . ?
C31C N4B C4B C28C -174.3(5) . . . . ?
C31C C32C C33C C34C 0.0 . . . . ?
C31C C36C N37C C38C 180.0 . . . . ?
C32C C31C C36C C35C 0.0 . . . . ?
C32C C31C C36C N37C 180.0 . . . . ?
C32C C33C C34C C13D 179.6(6) . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C33C C34C C35C C36C 0.0 . . . . ?
C33C C34C C35C C40C 180.0 . . . . ?
C34C C13D C14D O15D -57.6(13) . . . . ?
C34C C13D C14D O16D 128.5(10) . . . . ?
C34C C35C C36C C31C 0.0 . . . . ?
C34C C35C C36C N37C 180.0 . . . . ?
C34C C35C C40C C39C 180.0 . . . . ?
C35C C36C N37C C38C 0.0 . . . . ?
C36C C31C C32C C33C 0.0 . . . . ?
C36C C35C C40C C39C 0.0 . . . . ?
C36C N37C C38C C5B -177.0(4) . . . . ?
C36C N37C C38C C39C 0.0 . . . . ?
N37C C38C C39C C40C 0.0 . . . . ?
C38C C39C C40C C35C 0.0 . . . . ?
C40C C35C C36C C31C 180.0 . . . . ?
C40C C35C C36C N37C 0.0 . . . . ?
C31G N4F C4F O4F -7.9(10) . . . . ?
C31G N4F C4F C28G 171.0(5) . . . . ?
C31G C32G C33G C34G -2.0(11) . . . . ?
C32G C31G C36G N37G 176.8(5) . . . . ?
C32G C31G C36G C35G -3.5(8) . . . . ?
C32G C33G C34G C13H -180.0(8) . . . . ?
C32G C33G C34G C35G 2.2(12) . . . . ?
C33G C34G C35G C36G -2.9(10) . . . . ?
C33G C34G C35G C40G 178.6(7) . . . . ?
C34G C13H C14H O10 131(2) . . . . ?
C34G C13H C14H O16H -54.1(17) . . . . ?
C34G C35G C36G N37G -176.7(6) . . . . ?
C34G C35G C36G C31G 3.7(9) . . . . ?
C34G C35G C40G C39G 179.0(7) . . . . ?
C36G N37G C38G C5F 178.9(5) . . . . ?
C36G N37G C38G C39G -2.8(7) . . . . ?
C36G C31G C32G C33G 2.5(9) . . . . ?
C36G C35G C40G C39G 0.5(10) . . . . ?
C38G N37G C36G C31G 178.9(5) . . . . ?
C38G N37G C36G C35G -0.8(8) . . . . ?
C38G C39G C40G C35G -3.8(10) . . . . ?
C40G C35G C36G N37G 1.9(9) . . . . ?
C40G C35G C36G C31G -177.7(6) . . . . ?
C41C N5B C5B O5B 2.6(10) . . . . ?
C41C N5B C5B C38C -176.5(5) . . . . ?
C41C C42C C43C C44C 0.0 . . . . ?
C41C C46C N47C C48C 180.0 . . . . ?
C42C C41C C46C C45C 0.0 . . . . ?
C42C C41C C46C N47C 180.0 . . . . ?
C42C C43C C44C C17D 177.9(4) . . . . ?
C42C C43C C44C C45C 0.0 . . . . ?
C43C C44C C45C C46C 0.0 . . . . ?
C43C C44C C45C C50C 180.0 . . . . ?
C44C C17D C18D O19D 97.7(9) . . . . ?
C44C C17D C18D O20D -81.9(11) . . . . ?
C44C C45C C46C C41C 0.0 . . . . ?
C44C C45C C46C N47C 180.0 . . . . ?
C44C C45C C50C C49C 180.0 . . . . ?
C45C C46C N47C C48C 0.0 . . . . ?
C46C C41C C42C C43C 0.0 . . . . ?
C46C C45C C50C C49C 0.0 . . . . ?
C46C N47C C48C C6B -172.6(4) . . . . ?
C46C N47C C48C C49C 0.0 . . . . ?
N47C C48C C49C C50C 0.0 . . . . ?
C48C C49C C50C C45C 0.0 . . . . ?
C50C C45C C46C C41C 180.0 . . . . ?
C50C C45C C46C N47C 0.0 . . . . ?
C41G N5F C5F O5F -6.6(9) . . . . ?
C41G N5F C5F C38G 172.0(5) . . . . ?
C41G C42G C43G C44G 3.8(10) . . . . ?
C42G C41G C46G N47G 175.5(5) . . . . ?
C42G C41G C46G C45G -5.5(8) . . . . ?
C42G C43G C44G C17H 171.2(6) . . . . ?
C42G C43G C44G C45G -6.9(10) . . . . ?
C43G C44G C45G C46G 3.8(9) . . . . ?
C43G C44G C45G C50G -177.0(6) . . . . ?
C44G C17H C18H O19H -102.8(9) . . . . ?
C44G C17H C18H O20H 78.3(9) . . . . ?
C44G C45G C46G N47G -178.6(5) . . . . ?
C44G C45G C46G C41G 2.4(8) . . . . ?
C44G C45G C50G C49G -179.3(6) . . . . ?
C46G N47G C48G C6F -178.7(5) . . . . ?
C46G N47G C48G C49G 0.7(8) . . . . ?
C46G C41G C42G C43G 2.4(8) . . . . ?
C46G C45G C50G C49G 0.0(9) . . . . ?
C48G N47G C46G C41G 176.6(5) . . . . ?
C48G N47G C46G C45G -2.4(7) . . . . ?
C48G C49G C50G C45G -1.6(9) . . . . ?
C50G C45G C46G N47G 2.1(8) . . . . ?
C50G C45G C46G C41G -176.9(5) . . . . ?
C51C N6B C6B O6B 0.1(10) . . . . ?
C51C N6B C6B C48C -176.6(5) . . . . ?
C51C C52C C53C C54C 0.0 . . . . ?
C51C C56C N57C C58C 180.0 . . . . ?
C52C C51C C56C C55C 0.0 . . . . ?
C52C C51C C56C N57C 180.0 . . . . ?
C52C C53C C54C C21D 177.4(4) . . . . ?
C52C C53C C54C C55C 0.0 . . . . ?
C53C C54C C55C C56C 0.0 . . . . ?
C53C C54C C55C C60C 180.0 . . . . ?
C54C C21D C22D O23D 93.8(12) . . . . ?
C54C C21D C22D O24D -68.9(15) . . . . ?
C54C C55C C56C C51C 0.0 . . . . ?
C54C C55C C56C N57C 180.0 . . . . ?
C54C C55C C60C C59C 180.0 . . . . ?
C55C C56C N57C C58C 0.0 . . . . ?
C56C C51C C52C C53C 0.0 . . . . ?
C56C C55C C60C C59C 0.0 . . . . ?
C56C N57C C58C C7B -174.7(3) . . . . ?
C56C N57C C58C C59C 0.0 . . . . ?
N57C C58C C59C C60C 0.0 . . . . ?
C58C C59C C60C C55C 0.0 . . . . ?
C60C C55C C56C C51C 180.0 . . . . ?
C60C C55C C56C N57C 0.0 . . . . ?
C51G N6F C6F O6F -5.2(9) . . . . ?
C51G N6F C6F C48G 175.2(5) . . . . ?
C51G C52G C53G C54G -3.7(10) . . . . ?
C52G C51G C56G N57G 175.8(5) . . . . ?
C52G C51G C56G C55G -5.8(8) . . . . ?
C52G C53G C54G C21H -176.7(6) . . . . ?
C52G C53G C54G C55G 2.6(10) . . . . ?
C53G C54G C55G C56G -3.1(8) . . . . ?
C53G C54G C55G C60G 176.3(6) . . . . ?
C54G C21H C22H O23H -86.6(11) . . . . ?
C54G C21H C22H O24H 95.9(10) . . . . ?
C54G C55G C56G N57G -176.9(5) . . . . ?
C54G C55G C56G C51G 4.7(8) . . . . ?
C54G C55G C60G C59G 176.9(6) . . . . ?
C56G N57G C58G C7F 174.9(5) . . . . ?
C56G N57G C58G C59G -4.0(8) . . . . ?
C56G C51G C52G C53G 5.2(9) . . . . ?
C56G C55G C60G C59G -3.7(9) . . . . ?
C58G N57G C56G C51G 178.5(5) . . . . ?
C58G N57G C56G C55G 0.1(7) . . . . ?
C58G C59G C60G C55G 0.3(9) . . . . ?
C60G C55G C56G N57G 3.6(8) . . . . ?
C60G C55G C56G C51G -174.7(5) . . . . ?
C61C N7B C7B O7B 4.5(9) . . . . ?
C61C N7B C7B C58C -176.7(4) . . . . ?
C61C C62C C63C C64C 0.0 . . . . ?
C61C C66C N67C C68C 180.0 . . . . ?
C62C C61C C66C C65C 0.0 . . . . ?
C62C C61C C66C N67C 180.0 . . . . ?
C62C C63C C64C C25D 170.9(6) . . . . ?
C62C C63C C64C C65C 0.0 . . . . ?
C63C C64C C65C C66C 0.0 . . . . ?
C63C C64C C65C C70C 180.0 . . . . ?
C64C C25D C26D O27D -46(2) . . . . ?
C64C C25D C26D O28D 124.5(14) . . . . ?
C64C C65C C66C C61C 0.0 . . . . ?
C64C C65C C66C N67C 180.0 . . . . ?
C64C C65C C70C C69C 180.0 . . . . ?
C65C C66C N67C C68C 0.0 . . . . ?
C66C C61C C62C C63C 0.0 . . . . ?
C66C C65C C70C C69C 0.0 . . . . ?
C66C N67C C68C C8B -175.4(3) . . . . ?
C66C N67C C68C C69C 0.0 . . . . ?
N67C C68C C69C C70C 0.0 . . . . ?
C68C C69C C70C C65C 0.0 . . . . ?
C70C C65C C66C C61C 180.0 . . . . ?
C70C C65C C66C N67C 0.0 . . . . ?
C61G N7F C7F O7F -4.5(9) . . . . ?
C61G N7F C7F C58G -180.0(5) . . . . ?
C61G C62G C63G C64G 1.8(10) . . . . ?
C62G C61G C66G N67G 176.2(5) . . . . ?
C62G C61G C66G C65G -5.0(8) . . . . ?
C62G C63G C64G C25H 179.7(8) . . . . ?
C62G C63G C64G C65G -0.4(11) . . . . ?
C63G C64G C65G C66G -3.7(10) . . . . ?
C63G C64G C65G C70G -177.5(6) . . . . ?
C64G C25H C26H O27H 58.1(16) . . . . ?
C64G C25H C26H O28H -121.4(15) . . . . ?
C64G C65G C66G N67G -174.8(5) . . . . ?
C64G C65G C66G C61G 6.4(9) . . . . ?
C64G C65G C70G C69G 174.2(6) . . . . ?
C66G N67G C68G C8F 177.3(4) . . . . ?
C66G N67G C68G C69G -1.8(8) . . . . ?
C66G C61G C62G C63G 0.8(8) . . . . ?
C66G C65G C70G C69G 0.3(9) . . . . ?
C68G N67G C66G C61G -179.9(5) . . . . ?
C68G N67G C66G C65G 1.3(8) . . . . ?
C68G C69G C70G C65G -0.8(9) . . . . ?
C70G C65G C66G N67G -0.6(8) . . . . ?
C70G C65G C66G C61G -179.3(5) . . . . ?
C71C N8B C8B O8B 3.4(9) . . . . ?
C71C N8B C8B C68C -175.4(4) . . . . ?
C71C C72C C73C C74C 0.0 . . . . ?
C71C C76C N77C C78C 180.0 . . . . ?
C72C C71C C76C C75C 0.0 . . . . ?
C72C C71C C76C N77C 180.0 . . . . ?
C72C C73C C74C C29D 179.2(9) . . . . ?
C72C C73C C74C C75C 0.0 . . . . ?
C73C C74C C75C C76C 0.0 . . . . ?
C73C C74C C75C C80C 180.0 . . . . ?
C74C C75C C76C C71C 0.0 . . . . ?
C74C C75C C76C N77C 180.0 . . . . ?
C74C C75C C80C C79C 180.0 . . . . ?
C75C C76C N77C C78C 0.0 . . . . ?
C76C C71C C72C C73C 0.0 . . . . ?
C76C C75C C80C C79C 0.0 . . . . ?
C76C N77C C78C C9B -173.2(3) . . . . ?
C76C N77C C78C C79C 0.0 . . . . ?
N77C C78C C79C C80C 0.0 . . . . ?
C78C C79C C80C C75C 0.0 . . . . ?
C80C C75C C76C C71C 180.0 . . . . ?
C80C C75C C76C N77C 0.0 . . . . ?
C71G N8F C8F O8F -12.1(9) . . . . ?
C71G N8F C8F C68G 169.2(5) . . . . ?
C71G C72G C73G C74G -2.2(10) . . . . ?
C72G C71G C76G N77G 177.7(5) . . . . ?
C72G C71G C76G C75G -2.3(8) . . . . ?
C72G C73G C74G C29H -179.3(7) . . . . ?
C72G C73G C74G C75G -0.3(10) . . . . ?
C73G C74G C75G C76G 1.4(9) . . . . ?
C73G C74G C75G C80G -178.4(7) . . . . ?
C74G C29H C30H O31H 112.9(9) . . . . ?
C74G C29H C30H O32H -66.7(11) . . . . ?
C74G C75G C76G N77G 179.9(6) . . . . ?
C74G C75G C76G C71G -0.1(8) . . . . ?
C74G C75G C80G C79G 179.4(6) . . . . ?
C76G N77G C78G C9F -178.6(5) . . . . ?
C76G N77G C78G C79G -2.6(7) . . . . ?
C76G C71G C72G C73G 3.5(9) . . . . ?
C76G C75G C80G C79G -0.4(9) . . . . ?
C78G N77G C76G C71G -178.3(5) . . . . ?
C78G N77G C76G C75G 1.8(8) . . . . ?
C78G C79G C80G C75G -0.5(10) . . . . ?
C80G C75G C76G N77G -0.3(8) . . . . ?
C80G C75G C76G C71G 179.7(6) . . . . ?
C3 C29D C74C C73C -57(3) . . . . ?
C3 C29D C74C C75C 123(2) . . . . ?

