#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:45:28 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570828.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1570828
loop_
_publ_author_name
'Rieser, Theresa E.'
'Schädle, Dorothea'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Terminal dysprosium and holmium organoimides.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3562
_journal_page_last               3570
_journal_paper_doi               10.1039/d3sc06584g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C48 H80 B Ho N8 O'
_chemical_formula_weight         960.94
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-12-05 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                96.949(3)
_cell_angle_beta                 96.699(3)
_cell_angle_gamma                100.067(3)
_cell_formula_units_Z            4
_cell_length_a                   10.851(2)
_cell_length_b                   20.269(4)
_cell_length_c                   22.192(5)
_cell_measurement_reflns_used    9290
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      2.157
_cell_volume                     4722.8(17)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            99190
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.157
_diffrn_reflns_theta_min         1.287
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       needle
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.064
_refine_diff_density_max         2.277
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1148
_refine_ls_number_reflns         20871
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0343P)²+5.2610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15195
_reflns_number_total             20871
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06584g2.cif
_cod_data_source_block           3-Ho_mo_TR63_0m_a
_cod_depositor_comments
'Adding full bibliography for 1570817--1570831.cif.'
_cod_original_cell_volume        4722.7(17)
_cod_database_code               1570828
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.743
_shelx_estimated_absorpt_t_max   0.898
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2185(4) 0.9022(2) 0.12842(17) 0.0202(8) Uani 1 1 d . . . . .
C2 C 0.2075(4) 0.9700(2) 0.13828(18) 0.0221(9) Uani 1 1 d . . . . .
H2 H 0.2473 1.0057 0.1190 0.027 Uiso 1 1 calc R U . . .
C3 C 0.1271(4) 0.97489(19) 0.18167(18) 0.0205(9) Uani 1 1 d . . . . .
C4 C 0.2946(4) 0.8696(2) 0.08479(19) 0.0244(9) Uani 1 1 d . . . . .
C5 C 0.3660(5) 0.9236(2) 0.0515(2) 0.0388(12) Uani 1 1 d . . . . .
H5A H 0.4157 0.9022 0.0235 0.058 Uiso 1 1 calc R U . . .
H5B H 0.4226 0.9583 0.0817 0.058 Uiso 1 1 calc R U . . .
H5C H 0.3051 0.9447 0.0281 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3928(4) 0.8380(2) 0.1204(2) 0.0353(11) Uani 1 1 d . . . . .
H6A H 0.4403 0.8159 0.0917 0.053 Uiso 1 1 calc R U . . .
H6B H 0.3500 0.8044 0.1430 0.053 Uiso 1 1 calc R U . . .
H6C H 0.4510 0.8734 0.1492 0.053 Uiso 1 1 calc R U . . .
C7 C 0.2060(4) 0.8174(2) 0.0365(2) 0.0337(11) Uani 1 1 d . . . . .
H7A H 0.1470 0.8398 0.0134 0.051 Uiso 1 1 calc R U . . .
H7B H 0.1585 0.7828 0.0567 0.051 Uiso 1 1 calc R U . . .
H7C H 0.2555 0.7960 0.0084 0.051 Uiso 1 1 calc R U . . .
C8 C 0.0869(4) 1.0367(2) 0.21062(19) 0.0245(9) Uani 1 1 d . . . . .
H8A H 0.1343 1.0770 0.1976 0.037 Uiso 1 1 calc R U . . .
H8B H 0.1037 1.0400 0.2554 0.037 Uiso 1 1 calc R U . . .
H8C H -0.0037 1.0337 0.1979 0.037 Uiso 1 1 calc R U . . .
C9 C -0.2178(4) 0.7547(2) 0.13420(18) 0.0220(9) Uani 1 1 d . . . . .
C10 C -0.3071(4) 0.7802(2) 0.16599(19) 0.0253(9) Uani 1 1 d . . . . .
H10 H -0.3963 0.7656 0.1581 0.030 Uiso 1 1 calc R U . . .
C11 C -0.2401(4) 0.8307(2) 0.21107(18) 0.0225(9) Uani 1 1 d . . . . .
C12 C -0.2392(4) 0.7015(2) 0.0785(2) 0.0277(10) Uani 1 1 d . . . . .
C13 C -0.2821(7) 0.6317(3) 0.0953(3) 0.0615(18) Uani 1 1 d . . . . .
H13A H -0.2945 0.5978 0.0585 0.092 Uiso 1 1 calc R U . . .
H13B H -0.3619 0.6301 0.1121 0.092 Uiso 1 1 calc R U . . .
H13C H -0.2177 0.6220 0.1259 0.092 Uiso 1 1 calc R U . . .
C14 C -0.1199(5) 0.7017(3) 0.0481(3) 0.0590(17) Uani 1 1 d . . . . .
H14A H -0.1410 0.6725 0.0083 0.089 Uiso 1 1 calc R U . . .
H14B H -0.0572 0.6848 0.0744 0.089 Uiso 1 1 calc R U . . .
H14C H -0.0852 0.7480 0.0419 0.089 Uiso 1 1 calc R U . . .
C15 C -0.3418(6) 0.7161(3) 0.0310(2) 0.0592(17) Uani 1 1 d . . . . .
H15A H -0.3149 0.7611 0.0198 0.089 Uiso 1 1 calc R U . . .
H15B H -0.4209 0.7145 0.0486 0.089 Uiso 1 1 calc R U . . .
H15C H -0.3550 0.6820 -0.0056 0.089 Uiso 1 1 calc R U . . .
C16 C -0.2886(4) 0.8742(2) 0.2585(2) 0.0331(11) Uani 1 1 d . . . . .
H16A H -0.2548 0.9220 0.2569 0.050 Uiso 1 1 calc R U . . .
H16B H -0.2617 0.8633 0.2992 0.050 Uiso 1 1 calc R U . . .
H16C H -0.3812 0.8659 0.2506 0.050 Uiso 1 1 calc R U . . .
C17 C 0.2219(4) 0.82459(19) 0.34411(18) 0.0203(8) Uani 1 1 d . . . . .
C18 C 0.1796(4) 0.8672(2) 0.38790(19) 0.0232(9) Uani 1 1 d . . . . .
H18 H 0.2090 0.8763 0.4306 0.028 Uiso 1 1 calc R U . . .
C19 C 0.0865(4) 0.8934(2) 0.35671(18) 0.0211(9) Uani 1 1 d . . . . .
C20 C 0.3242(4) 0.7836(2) 0.35398(19) 0.0246(9) Uani 1 1 d . . . . .
C21 C 0.3019(4) 0.7442(2) 0.4075(2) 0.0336(11) Uani 1 1 d . . . . .
H21A H 0.2198 0.7132 0.3979 0.050 Uiso 1 1 calc R U . . .
H21B H 0.3026 0.7760 0.4446 0.050 Uiso 1 1 calc R U . . .
H21C H 0.3690 0.7182 0.4144 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3251(5) 0.7345(2) 0.2969(2) 0.0395(12) Uani 1 1 d . . . . .
H22A H 0.3459 0.7598 0.2634 0.059 Uiso 1 1 calc R U . . .
H22B H 0.2415 0.7053 0.2853 0.059 Uiso 1 1 calc R U . . .
H22C H 0.3885 0.7065 0.3052 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4535(4) 0.8327(2) 0.3714(2) 0.0346(11) Uani 1 1 d . . . . .
H23A H 0.5198 0.8068 0.3810 0.052 Uiso 1 1 calc R U . . .
H23B H 0.4504 0.8653 0.4073 0.052 Uiso 1 1 calc R U . . .
H23C H 0.4720 0.8569 0.3369 0.052 Uiso 1 1 calc R U . . .
C24 C 0.0061(4) 0.9400(2) 0.3816(2) 0.0320(10) Uani 1 1 d . . . . .
H24A H 0.0180 0.9812 0.3623 0.048 Uiso 1 1 calc R U . . .
H24B H 0.0305 0.9519 0.4260 0.048 Uiso 1 1 calc R U . . .
H24C H -0.0830 0.9175 0.3727 0.048 Uiso 1 1 calc R U . . .
C25 C -0.1052(4) 0.66239(19) 0.28983(18) 0.0201(8) Uani 1 1 d . . . . .
C26 C -0.1125(4) 0.7300(2) 0.32676(19) 0.0262(9) Uani 1 1 d . . . . .
H26A H -0.1462 0.7593 0.2989 0.031 Uiso 1 1 calc R U . . .
H26B H -0.0265 0.7533 0.3462 0.031 Uiso 1 1 calc R U . . .
C27 C -0.1979(4) 0.7192(2) 0.37646(19) 0.0262(9) Uani 1 1 d . . . . .
H27 H -0.2015 0.7641 0.3998 0.031 Uiso 1 1 calc R U . . .
C28 C -0.3314(4) 0.6840(2) 0.3466(2) 0.0357(11) Uani 1 1 d . . . . .
H28A H -0.3870 0.6775 0.3786 0.043 Uiso 1 1 calc R U . . .
H28B H -0.3668 0.7126 0.3185 0.043 Uiso 1 1 calc R U . . .
C29 C -0.3267(4) 0.6157(2) 0.3109(2) 0.0349(11) Uani 1 1 d . . . . .
H29 H -0.4137 0.5927 0.2912 0.042 Uiso 1 1 calc R U . . .
C30 C -0.2729(5) 0.5719(2) 0.3548(2) 0.0388(12) Uani 1 1 d . . . . .
H30A H -0.3284 0.5643 0.3867 0.047 Uiso 1 1 calc R U . . .
H30B H -0.2696 0.5273 0.3319 0.047 Uiso 1 1 calc R U . . .
C31 C -0.1409(4) 0.6068(2) 0.3848(2) 0.0331(11) Uani 1 1 d . . . . .
H31 H -0.1056 0.5779 0.4133 0.040 Uiso 1 1 calc R U . . .
C32 C -0.0560(4) 0.6176(2) 0.3341(2) 0.0306(10) Uani 1 1 d . . . . .
H32A H 0.0311 0.6389 0.3532 0.037 Uiso 1 1 calc R U . . .
H32B H -0.0529 0.5731 0.3109 0.037 Uiso 1 1 calc R U . . .
C33 C -0.1447(4) 0.6754(2) 0.42024(19) 0.0318(10) Uani 1 1 d . . . . .
H33A H -0.0584 0.6979 0.4397 0.038 Uiso 1 1 calc R U . . .
H33B H -0.1985 0.6693 0.4530 0.038 Uiso 1 1 calc R U . . .
C34 C -0.2409(4) 0.6277(2) 0.26144(19) 0.0293(10) Uani 1 1 d . . . . .
H34A H -0.2761 0.6565 0.2335 0.035 Uiso 1 1 calc R U . . .
H34B H -0.2389 0.5839 0.2369 0.035 Uiso 1 1 calc R U . . .
C35 C 0.2144(4) 0.6173(2) 0.12620(19) 0.0265(10) Uani 1 1 d . . . . .
C36 C 0.3560(4) 0.6200(2) 0.1434(2) 0.0341(11) Uani 1 1 d . . . . .
H36A H 0.3818 0.6395 0.1871 0.041 Uiso 1 1 calc R U . . .
H36B H 0.4036 0.6499 0.1184 0.041 Uiso 1 1 calc R U . . .
C37 C 0.3888(5) 0.5491(2) 0.1326(2) 0.0369(12) Uani 1 1 d . . . . .
H37 H 0.4818 0.5525 0.1444 0.044 Uiso 1 1 calc R U . . .
C38 C 0.3515(5) 0.5194(2) 0.0651(2) 0.0444(14) Uani 1 1 d . . . . .
H38A H 0.3730 0.4738 0.0581 0.053 Uiso 1 1 calc R U . . .
H38B H 0.3988 0.5486 0.0395 0.053 Uiso 1 1 calc R U . . .
C39 C 0.2088(5) 0.5144(2) 0.0472(2) 0.0403(12) Uani 1 1 d . . . . .
H39 H 0.1839 0.4951 0.0029 0.048 Uiso 1 1 calc R U . . .
C40 C 0.1368(5) 0.4688(2) 0.0867(2) 0.0369(11) Uani 1 1 d . . . . .
H40A H 0.1562 0.4228 0.0795 0.044 Uiso 1 1 calc R U . . .
H40B H 0.0447 0.4653 0.0752 0.044 Uiso 1 1 calc R U . . .
C41 C 0.1751(4) 0.4984(2) 0.1545(2) 0.0309(10) Uani 1 1 d . . . . .
H41 H 0.1276 0.4685 0.1802 0.037 Uiso 1 1 calc R U . . .
C42 C 0.1419(4) 0.5698(2) 0.16462(19) 0.0255(9) Uani 1 1 d . . . . .
H42A H 0.0499 0.5663 0.1530 0.031 Uiso 1 1 calc R U . . .
H42B H 0.1637 0.5889 0.2086 0.031 Uiso 1 1 calc R U . . .
C43 C 0.3161(4) 0.5037(2) 0.1727(2) 0.0348(11) Uani 1 1 d . . . . .
H43A H 0.3376 0.4581 0.1671 0.042 Uiso 1 1 calc R U . . .
H43B H 0.3403 0.5232 0.2165 0.042 Uiso 1 1 calc R U . . .
C44 C 0.1761(5) 0.5851(2) 0.05839(19) 0.0339(11) Uani 1 1 d . . . . .
H44A H 0.0841 0.5817 0.0468 0.041 Uiso 1 1 calc R U . . .
H44B H 0.2206 0.6146 0.0321 0.041 Uiso 1 1 calc R U . . .
C45 C 0.7418(4) 0.79960(19) 0.83706(17) 0.0192(8) Uani 1 1 d . . . . .
C46 C 0.6874(4) 0.8277(2) 0.88526(18) 0.0222(9) Uani 1 1 d . . . . .
H46 H 0.7143 0.8297 0.9279 0.027 Uiso 1 1 calc R U . . .
C47 C 0.5861(4) 0.8520(2) 0.85856(18) 0.0215(9) Uani 1 1 d . . . . .
C48 C 0.8563(4) 0.7655(2) 0.83969(19) 0.0231(9) Uani 1 1 d . . . . .
C49 C 0.9128(4) 0.7648(2) 0.7797(2) 0.0327(10) Uani 1 1 d . . . . .
H49A H 0.8533 0.7349 0.7469 0.049 Uiso 1 1 calc R U . . .
H49B H 0.9924 0.7482 0.7846 0.049 Uiso 1 1 calc R U . . .
H49C H 0.9288 0.8108 0.7691 0.049 Uiso 1 1 calc R U . . .
C50 C 0.8159(5) 0.6922(2) 0.8516(3) 0.0421(13) Uani 1 1 d . . . . .
H50A H 0.7513 0.6675 0.8182 0.063 Uiso 1 1 calc R U . . .
H50B H 0.7813 0.6923 0.8905 0.063 Uiso 1 1 calc R U . . .
H50C H 0.8895 0.6702 0.8538 0.063 Uiso 1 1 calc R U . . .
C51 C 0.9560(4) 0.8041(3) 0.8918(2) 0.0397(12) Uani 1 1 d . . . . .
H51A H 1.0277 0.7807 0.8956 0.060 Uiso 1 1 calc R U . . .
H51B H 0.9196 0.8064 0.9302 0.060 Uiso 1 1 calc R U . . .
H51C H 0.9851 0.8501 0.8830 0.060 Uiso 1 1 calc R U . . .
C52 C 0.4926(4) 0.8850(2) 0.88902(19) 0.0306(10) Uani 1 1 d . . . . .
H52A H 0.4919 0.9294 0.8759 0.046 Uiso 1 1 calc R U . . .
H52B H 0.5160 0.8907 0.9336 0.046 Uiso 1 1 calc R U . . .
H52C H 0.4082 0.8565 0.8776 0.046 Uiso 1 1 calc R U . . .
C53 C 0.6875(4) 0.8740(2) 0.62004(18) 0.0228(9) Uani 1 1 d . . . . .
C54 C 0.6893(4) 0.9433(2) 0.63280(18) 0.0248(9) Uani 1 1 d . . . . .
H54 H 0.7271 0.9777 0.6115 0.030 Uiso 1 1 calc R U . . .
C55 C 0.6252(4) 0.9518(2) 0.68256(17) 0.0206(9) Uani 1 1 d . . . . .
C56 C 0.7441(4) 0.8374(2) 0.56957(19) 0.0286(10) Uani 1 1 d . . . . .
C57 C 0.8642(4) 0.8162(2) 0.5982(2) 0.0384(12) Uani 1 1 d . . . . .
H57A H 0.8993 0.7905 0.5664 0.058 Uiso 1 1 calc R U . . .
H57B H 0.8433 0.7879 0.6298 0.058 Uiso 1 1 calc R U . . .
H57C H 0.9266 0.8567 0.6168 0.058 Uiso 1 1 calc R U . . .
C58 C 0.6495(4) 0.7766(2) 0.5341(2) 0.0365(11) Uani 1 1 d . . . . .
H58A H 0.5750 0.7919 0.5155 0.055 Uiso 1 1 calc R U . . .
H58B H 0.6239 0.7446 0.5621 0.055 Uiso 1 1 calc R U . . .
H58C H 0.6889 0.7542 0.5018 0.055 Uiso 1 1 calc R U . . .
C59 C 0.7831(6) 0.8860(3) 0.5237(2) 0.0482(14) Uani 1 1 d . . . . .
H59A H 0.8186 0.8621 0.4909 0.072 Uiso 1 1 calc R U . . .
H59B H 0.8466 0.9247 0.5451 0.072 Uiso 1 1 calc R U . . .
H59C H 0.7087 0.9022 0.5061 0.072 Uiso 1 1 calc R U . . .
C60 C 0.5979(4) 1.0156(2) 0.71418(19) 0.0264(9) Uani 1 1 d . . . . .
H60A H 0.6444 1.0544 0.6986 0.040 Uiso 1 1 calc R U . . .
H60B H 0.6245 1.0191 0.7584 0.040 Uiso 1 1 calc R U . . .
H60C H 0.5070 1.0152 0.7064 0.040 Uiso 1 1 calc R U . . .
C61 C 0.2608(4) 0.7427(2) 0.64777(18) 0.0239(9) Uani 1 1 d . . . . .
C62 C 0.1811(4) 0.7820(2) 0.67347(19) 0.0297(10) Uani 1 1 d . . . . .
H62 H 0.0919 0.7755 0.6635 0.036 Uiso 1 1 calc R U . . .
C63 C 0.2573(4) 0.8321(2) 0.71626(18) 0.0250(9) Uani 1 1 d . . . . .
C64 C 0.2288(4) 0.6828(2) 0.5976(2) 0.0284(10) Uani 1 1 d . . . . .
C65 C 0.1928(5) 0.6177(2) 0.6250(2) 0.0415(12) Uani 1 1 d . . . . .
H65A H 0.1684 0.5792 0.5919 0.062 Uiso 1 1 calc R U . . .
H65B H 0.1217 0.6211 0.6478 0.062 Uiso 1 1 calc R U . . .
H65C H 0.2653 0.6110 0.6527 0.062 Uiso 1 1 calc R U . . .
C66 C 0.3426(5) 0.6781(3) 0.5626(2) 0.0442(13) Uani 1 1 d . . . . .
H66A H 0.3175 0.6422 0.5273 0.066 Uiso 1 1 calc R U . . .
H66B H 0.4119 0.6677 0.5900 0.066 Uiso 1 1 calc R U . . .
H66C H 0.3706 0.7215 0.5484 0.066 Uiso 1 1 calc R U . . .
C67 C 0.1194(4) 0.6920(2) 0.5513(2) 0.0370(11) Uani 1 1 d . . . . .
H67A H 0.1442 0.7334 0.5334 0.056 Uiso 1 1 calc R U . . .
H67B H 0.0455 0.6956 0.5722 0.056 Uiso 1 1 calc R U . . .
H67C H 0.0982 0.6530 0.5188 0.056 Uiso 1 1 calc R U . . .
C68 C 0.2204(4) 0.8884(2) 0.7558(2) 0.0343(11) Uani 1 1 d . . . . .
H68A H 0.2749 0.9314 0.7524 0.051 Uiso 1 1 calc R U . . .
H68B H 0.2301 0.8802 0.7986 0.051 Uiso 1 1 calc R U . . .
H68C H 0.1321 0.8906 0.7424 0.051 Uiso 1 1 calc R U . . .
C69 C 0.7023(4) 0.5953(2) 0.62882(19) 0.0230(9) Uani 1 1 d . . . . .
C70 C 0.8409(4) 0.5912(2) 0.6476(2) 0.0301(10) Uani 1 1 d . . . . .
H70A H 0.8630 0.6034 0.6926 0.036 Uiso 1 1 calc R U . . .
H70B H 0.8960 0.6241 0.6281 0.036 Uiso 1 1 calc R U . . .
C71 C 0.8650(4) 0.5191(2) 0.6282(2) 0.0310(10) Uani 1 1 d . . . . .
H71 H 0.9561 0.5178 0.6405 0.037 Uiso 1 1 calc R U . . .
C72 C 0.8308(5) 0.5001(2) 0.5584(2) 0.0375(12) Uani 1 1 d . . . . .
H72A H 0.8845 0.5323 0.5376 0.045 Uiso 1 1 calc R U . . .
H72B H 0.8463 0.4541 0.5457 0.045 Uiso 1 1 calc R U . . .
C73 C 0.6918(5) 0.5022(2) 0.5400(2) 0.0359(11) Uani 1 1 d . . . . .
H73 H 0.6691 0.4896 0.4945 0.043 Uiso 1 1 calc R U . . .
C74 C 0.6085(4) 0.4529(2) 0.5721(2) 0.0341(11) Uani 1 1 d . . . . .
H74A H 0.6211 0.4062 0.5598 0.041 Uiso 1 1 calc R U . . .
H74B H 0.5184 0.4543 0.5599 0.041 Uiso 1 1 calc R U . . .
C75 C 0.6431(4) 0.4723(2) 0.6418(2) 0.0274(10) Uani 1 1 d . . . . .
H75 H 0.5890 0.4397 0.6628 0.033 Uiso 1 1 calc R U . . .
C76 C 0.7824(4) 0.4697(2) 0.6604(2) 0.0317(10) Uani 1 1 d . . . . .
H76A H 0.8050 0.4820 0.7054 0.038 Uiso 1 1 calc R U . . .
H76B H 0.7968 0.4232 0.6489 0.038 Uiso 1 1 calc R U . . .
C77 C 0.6684(4) 0.5736(2) 0.5591(2) 0.0309(10) Uani 1 1 d . . . . .
H77A H 0.5783 0.5748 0.5466 0.037 Uiso 1 1 calc R U . . .
H77B H 0.7200 0.6060 0.5377 0.037 Uiso 1 1 calc R U . . .
C78 C 0.6209(4) 0.5439(2) 0.66058(19) 0.0246(9) Uani 1 1 d . . . . .
H01A H 0.6423 0.5563 0.7056 0.030 Uiso 1 1 calc R U . . .
H01B H 0.5305 0.5453 0.6493 0.030 Uiso 1 1 calc R U . . .
C79 C 0.3982(4) 0.64220(19) 0.79971(18) 0.0207(9) Uani 1 1 d . . . . .
C80 C 0.4703(4) 0.6428(2) 0.8638(2) 0.0294(10) Uani 1 1 d . . . . .
H80A H 0.5285 0.6870 0.8768 0.035 Uiso 1 1 calc R U . . .
H80B H 0.5216 0.6070 0.8621 0.035 Uiso 1 1 calc R U . . .
C81 C 0.3786(4) 0.6311(2) 0.9110(2) 0.0321(10) Uani 1 1 d . . . . .
H81 H 0.4275 0.6317 0.9523 0.039 Uiso 1 1 calc R U . . .
C82 C 0.2892(4) 0.5624(2) 0.8914(2) 0.0340(11) Uani 1 1 d . . . . .
H82A H 0.3387 0.5257 0.8898 0.041 Uiso 1 1 calc R U . . .
H82B H 0.2300 0.5546 0.9217 0.041 Uiso 1 1 calc R U . . .
C83 C 0.2158(5) 0.5614(2) 0.8291(2) 0.0368(11) Uani 1 1 d . . . . .
H83 H 0.1576 0.5166 0.8162 0.044 Uiso 1 1 calc R U . . .
C84 C 0.1384(4) 0.6182(2) 0.8319(2) 0.0388(12) Uani 1 1 d . . . . .
H84A H 0.0893 0.6174 0.7912 0.047 Uiso 1 1 calc R U . . .
H84B H 0.0782 0.6113 0.8619 0.047 Uiso 1 1 calc R U . . .
C85 C 0.2277(4) 0.6860(2) 0.8509(2) 0.0348(11) Uani 1 1 d . . . . .
H85 H 0.1776 0.7230 0.8531 0.042 Uiso 1 1 calc R U . . .
C86 C 0.3200(4) 0.6976(2) 0.8041(2) 0.0283(10) Uani 1 1 d . . . . .
H86A H 0.2720 0.6979 0.7634 0.034 Uiso 1 1 calc R U . . .
H86B H 0.3769 0.7422 0.8166 0.034 Uiso 1 1 calc R U . . .
C87 C 0.3084(4) 0.5731(2) 0.7820(2) 0.0318(10) Uani 1 1 d . . . . .
H87A H 0.3585 0.5367 0.7799 0.038 Uiso 1 1 calc R U . . .
H87B H 0.2600 0.5711 0.7409 0.038 Uiso 1 1 calc R U . . .
C88 C 0.3025(5) 0.6871(2) 0.9139(2) 0.0382(12) Uani 1 1 d . . . . .
H88A H 0.3601 0.7315 0.9267 0.046 Uiso 1 1 calc R U . . .
H88B H 0.2438 0.6807 0.9446 0.046 Uiso 1 1 calc R U . . .
C103 C 0.2752(6) 0.9884(3) 0.5832(3) 0.0731(15) Uani 1 1 d . U . . .
H10I H 0.2409 1.0226 0.5616 0.088 Uiso 0.593(7) 1 calc R U P A 1
H10J H 0.2889 1.0042 0.6279 0.088 Uiso 0.593(7) 1 calc R U P A 1
H10K H 0.3052 1.0286 0.6148 0.088 Uiso 0.407(7) 1 calc R U P A 2
H10L H 0.1916 0.9920 0.5621 0.088 Uiso 0.407(7) 1 calc R U P A 2
C200 C -0.2564(5) 0.9754(3) 0.1130(3) 0.0519(14) Uani 1 1 d . . . . .
H20A H -0.3415 0.9860 0.1155 0.062 Uiso 1 1 calc R U . . .
H20B H -0.2232 0.9641 0.1532 0.062 Uiso 1 1 calc R U . . .
C201 C -0.2636(5) 0.9175(3) 0.0640(3) 0.0461(13) Uani 1 1 d . . . . .
H20C H -0.3261 0.9190 0.0282 0.055 Uiso 1 1 calc R U . . .
H20D H -0.2848 0.8736 0.0793 0.055 Uiso 1 1 calc R U . . .
C202 C -0.1302(5) 0.9301(3) 0.0488(2) 0.0463(14) Uani 1 1 d . . . . .
H20E H -0.0727 0.9116 0.0775 0.056 Uiso 1 1 calc R U . . .
H20F H -0.1269 0.9097 0.0063 0.056 Uiso 1 1 calc R U . . .
C203 C -0.0969(5) 1.0056(2) 0.0563(2) 0.0377(11) Uani 1 1 d . . . . .
H20G H -0.0064 1.0214 0.0730 0.045 Uiso 1 1 calc R U . . .
H20H H -0.1129 1.0217 0.0162 0.045 Uiso 1 1 calc R U . . .
H1 H -0.037(3) 0.9352(18) 0.2595(16) 0.012(9) Uiso 1 1 d . . . . .
H2A H 0.478(3) 0.9175(18) 0.7702(17) 0.015(10) Uiso 1 1 d . . . . .
H7 H 0.206(4) 0.711(2) 0.111(2) 0.036(14) Uiso 1 1 d . . . . .
H8 H -0.011(4) 0.634(2) 0.222(2) 0.037(13) Uiso 1 1 d . . . . .
H15 H 0.729(5) 0.692(3) 0.626(2) 0.052(16) Uiso 1 1 d . . . . .
H16 H 0.514(4) 0.620(2) 0.743(2) 0.028(12) Uiso 1 1 d . . . . .
B1 B -0.0012(4) 0.8906(2) 0.2412(2) 0.0189(9) Uani 1 1 d . . . . .
B2 B 0.5029(4) 0.8708(2) 0.7475(2) 0.0198(10) Uani 1 1 d . . . . .
Ho1 Ho 0.08443(2) 0.74652(2) 0.19507(2) 0.01874(5) Uani 1 1 d . . . . .
Ho2 Ho 0.57146(2) 0.72458(2) 0.69800(2) 0.01768(5) Uani 1 1 d . . . . .
N1 N 0.0903(3) 0.91230(15) 0.19615(14) 0.0164(7) Uani 1 1 d . . . . .
N2 N 0.1471(3) 0.86656(16) 0.16362(14) 0.0187(7) Uani 1 1 d . . . . .
N3 N -0.1149(3) 0.83528(15) 0.20699(14) 0.0177(7) Uani 1 1 d . . . . .
N4 N -0.1019(3) 0.78752(16) 0.15899(15) 0.0216(7) Uani 1 1 d . . . . .
N5 N 0.0744(3) 0.86815(15) 0.29674(14) 0.0168(7) Uani 1 1 d . . . . .
N6 N 0.1585(3) 0.82492(15) 0.28857(14) 0.0170(7) Uani 1 1 d . . . . .
N7 N 0.1808(4) 0.68418(18) 0.13726(17) 0.0263(8) Uani 1 1 d . . . . .
N8 N -0.0239(3) 0.67456(18) 0.24301(16) 0.0253(8) Uani 1 1 d . . . . .
N9 N 0.5813(3) 0.83950(15) 0.79722(14) 0.0170(7) Uani 1 1 d . . . . .
N10 N 0.6777(3) 0.80605(16) 0.78356(14) 0.0185(7) Uani 1 1 d . . . . .
N11 N 0.5869(3) 0.88949(16) 0.69835(14) 0.0193(7) Uani 1 1 d . . . . .
N12 N 0.6256(3) 0.84059(16) 0.66015(14) 0.0196(7) Uani 1 1 d . . . . .
N13 N 0.3781(3) 0.82280(16) 0.71629(14) 0.0192(7) Uani 1 1 d . . . . .
N14 N 0.3802(3) 0.76712(16) 0.67430(15) 0.0205(7) Uani 1 1 d . . . . .
N15 N 0.6782(3) 0.66292(17) 0.64652(16) 0.0231(8) Uani 1 1 d . . . . .
N16 N 0.4838(3) 0.65488(17) 0.75427(16) 0.0229(8) Uani 1 1 d . . . . .
O2 O -0.1752(3) 1.03114(16) 0.09800(16) 0.0460(9) Uani 1 1 d . . . . .
C100 C 0.3751(10) 0.9011(5) 0.5499(6) 0.0524(19) Uani 0.593(7) 1 d . U P A 1
H10A H 0.4145 0.8869 0.5137 0.063 Uiso 0.593(7) 1 calc R U P A 1
H10B H 0.4162 0.8843 0.5857 0.063 Uiso 0.593(7) 1 calc R U P A 1
C101 C 0.2485(8) 0.8734(5) 0.5399(4) 0.0405(16) Uani 0.593(7) 1 d . U P A 1
H10C H 0.2331 0.8304 0.5573 0.049 Uiso 0.593(7) 1 calc R U P A 1
H10D H 0.2179 0.8636 0.4953 0.049 Uiso 0.593(7) 1 calc R U P A 1
C102 C 0.1859(10) 0.9197(5) 0.5680(5) 0.0600(19) Uani 0.593(7) 1 d . U P A 1
H10E H 0.1589 0.9046 0.6060 0.072 Uiso 0.593(7) 1 calc R U P A 1
H10F H 0.1097 0.9233 0.5403 0.072 Uiso 0.593(7) 1 calc R U P A 1
O1 O 0.3952(8) 0.9759(4) 0.5615(4) 0.0645(17) Uani 0.593(7) 1 d . U P A 1
C10A C 0.3765(13) 0.9146(7) 0.5228(6) 0.0388(19) Uani 0.407(7) 1 d . U P A 2
H10G H 0.3267 0.8942 0.4825 0.047 Uiso 0.407(7) 1 calc R U P A 2
H10H H 0.4633 0.9056 0.5223 0.047 Uiso 0.407(7) 1 calc R U P A 2
C11A C 0.3220(15) 0.8822(7) 0.5693(6) 0.0442(19) Uani 0.407(7) 1 d . U P A 2
H11A H 0.3875 0.8656 0.5950 0.053 Uiso 0.407(7) 1 calc R U P A 2
H11B H 0.2553 0.8429 0.5504 0.053 Uiso 0.407(7) 1 calc R U P A 2
C12A C 0.2645(15) 0.9336(8) 0.6092(7) 0.059(2) Uani 0.407(7) 1 d . U P A 2
H12A H 0.1745 0.9153 0.6110 0.071 Uiso 0.407(7) 1 calc R U P A 2
H12B H 0.3106 0.9435 0.6514 0.071 Uiso 0.407(7) 1 calc R U P A 2
O1A O 0.3824(12) 0.9858(6) 0.5301(6) 0.071(2) Uani 0.407(7) 1 d . U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 109.9(3) . . ?
N2 C1 C4 122.4(3) . . ?
C2 C1 C4 127.7(4) . . ?
C3 C2 C1 106.2(4) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
N1 C3 C2 107.8(3) . . ?
N1 C3 C8 123.7(3) . . ?
C2 C3 C8 128.5(4) . . ?
C1 C4 C7 109.5(3) . . ?
C1 C4 C6 109.9(3) . . ?
C7 C4 C6 111.8(4) . . ?
C1 C4 C5 109.9(3) . . ?
C7 C4 C5 107.9(4) . . ?
C6 C4 C5 107.7(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C10 109.4(4) . . ?
N4 C9 C12 121.7(4) . . ?
C10 C9 C12 128.8(4) . . ?
C11 C10 C9 106.3(4) . . ?
C11 C10 H10 126.8 . . ?
C9 C10 H10 126.8 . . ?
N3 C11 C10 108.3(3) . . ?
N3 C11 C16 122.9(4) . . ?
C10 C11 C16 128.8(4) . . ?
C9 C12 C13 110.8(4) . . ?
C9 C12 C14 111.8(4) . . ?
C13 C12 C14 108.9(4) . . ?
C9 C12 C15 109.2(4) . . ?
C13 C12 C15 108.7(4) . . ?
C14 C12 C15 107.3(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C18 109.8(3) . . ?
N6 C17 C20 122.5(3) . . ?
C18 C17 C20 127.7(4) . . ?
C19 C18 C17 106.1(4) . . ?
C19 C18 H18 126.9 . . ?
C17 C18 H18 126.9 . . ?
N5 C19 C18 108.1(3) . . ?
N5 C19 C24 123.1(4) . . ?
C18 C19 C24 128.8(4) . . ?
C17 C20 C22 111.0(3) . . ?
C17 C20 C21 109.4(3) . . ?
C22 C20 C21 109.4(4) . . ?
C17 C20 C23 108.8(3) . . ?
C22 C20 C23 110.4(4) . . ?
C21 C20 C23 107.8(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N8 C25 C32 112.1(3) . . ?
N8 C25 C26 109.4(3) . . ?
C32 C25 C26 108.4(3) . . ?
N8 C25 C34 111.7(3) . . ?
C32 C25 C34 107.6(3) . . ?
C26 C25 C34 107.5(3) . . ?
C25 C26 C27 110.8(3) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C33 C27 C28 109.5(4) . . ?
C33 C27 C26 109.6(3) . . ?
C28 C27 C26 109.6(4) . . ?
C33 C27 H27 109.4 . . ?
C28 C27 H27 109.4 . . ?
C26 C27 H27 109.4 . . ?
C29 C28 C27 109.7(4) . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 C30 109.2(4) . . ?
C28 C29 C34 108.3(4) . . ?
C30 C29 C34 110.0(4) . . ?
C28 C29 H29 109.8 . . ?
C30 C29 H29 109.8 . . ?
C34 C29 H29 109.8 . . ?
C31 C30 C29 109.9(4) . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C30 C31 C33 110.2(4) . . ?
C30 C31 C32 108.6(4) . . ?
C33 C31 C32 108.9(4) . . ?
C30 C31 H31 109.7 . . ?
C33 C31 H31 109.7 . . ?
C32 C31 H31 109.7 . . ?
C25 C32 C31 111.6(3) . . ?
C25 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C25 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C31 C33 C27 109.3(4) . . ?
C31 C33 H33A 109.8 . . ?
C27 C33 H33A 109.8 . . ?
C31 C33 H33B 109.8 . . ?
C27 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
C29 C34 C25 111.6(4) . . ?
C29 C34 H34A 109.3 . . ?
C25 C34 H34A 109.3 . . ?
C29 C34 H34B 109.3 . . ?
C25 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
N7 C35 C36 112.2(4) . . ?
N7 C35 C42 109.1(3) . . ?
C36 C35 C42 108.6(4) . . ?
N7 C35 C44 111.6(3) . . ?
C36 C35 C44 108.2(3) . . ?
C42 C35 C44 107.0(4) . . ?
C35 C36 C37 111.3(4) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C36 109.6(4) . . ?
C38 C37 C43 110.0(4) . . ?
C36 C37 C43 108.7(4) . . ?
C38 C37 H37 109.5 . . ?
C36 C37 H37 109.5 . . ?
C43 C37 H37 109.5 . . ?
C37 C38 C39 109.4(4) . . ?
C37 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C44 108.8(4) . . ?
C40 C39 C38 109.4(4) . . ?
C44 C39 C38 109.5(4) . . ?
C40 C39 H39 109.7 . . ?
C44 C39 H39 109.7 . . ?
C38 C39 H39 109.7 . . ?
C39 C40 C41 109.7(4) . . ?
C39 C40 H40A 109.7 . . ?
C41 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C41 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C43 C41 C40 110.2(4) . . ?
C43 C41 C42 109.4(4) . . ?
C40 C41 C42 108.7(4) . . ?
C43 C41 H41 109.5 . . ?
C40 C41 H41 109.5 . . ?
C42 C41 H41 109.5 . . ?
C35 C42 C41 110.9(3) . . ?
C35 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.0 . . ?
C41 C43 C37 109.4(4) . . ?
C41 C43 H43A 109.8 . . ?
C37 C43 H43A 109.8 . . ?
C41 C43 H43B 109.8 . . ?
C37 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
C39 C44 C35 111.5(4) . . ?
C39 C44 H44A 109.3 . . ?
C35 C44 H44A 109.3 . . ?
C39 C44 H44B 109.3 . . ?
C35 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
N10 C45 C46 109.9(3) . . ?
N10 C45 C48 121.3(3) . . ?
C46 C45 C48 128.7(4) . . ?
C47 C46 C45 106.0(4) . . ?
C47 C46 H46 127.0 . . ?
C45 C46 H46 127.0 . . ?
N9 C47 C46 108.1(3) . . ?
N9 C47 C52 123.3(4) . . ?
C46 C47 C52 128.6(4) . . ?
C51 C48 C45 108.9(3) . . ?
C51 C48 C49 108.9(4) . . ?
C45 C48 C49 111.4(3) . . ?
C51 C48 C50 109.5(4) . . ?
C45 C48 C50 109.1(3) . . ?
C49 C48 C50 109.0(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N12 C53 C54 110.2(4) . . ?
N12 C53 C56 121.9(4) . . ?
C54 C53 C56 127.8(4) . . ?
C55 C54 C53 106.2(4) . . ?
C55 C54 H54 126.9 . . ?
C53 C54 H54 126.9 . . ?
N11 C55 C54 107.4(3) . . ?
N11 C55 C60 124.2(4) . . ?
C54 C55 C60 128.4(4) . . ?
C53 C56 C58 111.6(4) . . ?
C53 C56 C57 108.7(4) . . ?
C58 C56 C57 111.4(4) . . ?
C53 C56 C59 109.6(4) . . ?
C58 C56 C59 107.8(4) . . ?
C57 C56 C59 107.6(4) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N14 C61 C62 109.2(4) . . ?
N14 C61 C64 121.5(4) . . ?
C62 C61 C64 129.3(4) . . ?
C63 C62 C61 106.7(4) . . ?
C63 C62 H62 126.7 . . ?
C61 C62 H62 126.7 . . ?
N13 C63 C62 107.5(3) . . ?
N13 C63 C68 123.8(4) . . ?
C62 C63 C68 128.7(4) . . ?
C61 C64 C65 109.9(4) . . ?
C61 C64 C67 109.4(4) . . ?
C65 C64 C67 110.2(4) . . ?
C61 C64 C66 110.4(4) . . ?
C65 C64 C66 109.5(4) . . ?
C67 C64 C66 107.3(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N15 C69 C70 111.8(3) . . ?
N15 C69 C78 109.9(3) . . ?
C70 C69 C78 107.5(3) . . ?
N15 C69 C77 110.9(3) . . ?
C70 C69 C77 108.7(3) . . ?
C78 C69 C77 108.0(3) . . ?
C69 C70 C71 111.1(4) . . ?
C69 C70 H70A 109.4 . . ?
C71 C70 H70A 109.4 . . ?
C69 C70 H70B 109.4 . . ?
C71 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?
C76 C71 C72 110.0(4) . . ?
C76 C71 C70 108.4(4) . . ?
C72 C71 C70 109.5(4) . . ?
C76 C71 H71 109.6 . . ?
C72 C71 H71 109.6 . . ?
C70 C71 H71 109.6 . . ?
C73 C72 C71 109.3(3) . . ?
C73 C72 H72A 109.8 . . ?
C71 C72 H72A 109.8 . . ?
C73 C72 H72B 109.8 . . ?
C71 C72 H72B 109.8 . . ?
H72A C72 H72B 108.3 . . ?
C72 C73 C74 110.1(4) . . ?
C72 C73 C77 109.7(4) . . ?
C74 C73 C77 108.4(4) . . ?
C72 C73 H73 109.5 . . ?
C74 C73 H73 109.5 . . ?
C77 C73 H73 109.5 . . ?
C73 C74 C75 109.5(4) . . ?
C73 C74 H74A 109.8 . . ?
C75 C74 H74A 109.8 . . ?
C73 C74 H74B 109.8 . . ?
C75 C74 H74B 109.8 . . ?
H74A C74 H74B 108.2 . . ?
C78 C75 C76 109.6(4) . . ?
C78 C75 C74 109.4(4) . . ?
C76 C75 C74 109.5(3) . . ?
C78 C75 H75 109.4 . . ?
C76 C75 H75 109.4 . . ?
C74 C75 H75 109.4 . . ?
C71 C76 C75 109.5(4) . . ?
C71 C76 H76A 109.8 . . ?
C75 C76 H76A 109.8 . . ?
C71 C76 H76B 109.8 . . ?
C75 C76 H76B 109.8 . . ?
H76A C76 H76B 108.2 . . ?
C73 C77 C69 111.4(4) . . ?
C73 C77 H77A 109.4 . . ?
C69 C77 H77A 109.4 . . ?
C73 C77 H77B 109.4 . . ?
C69 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
C75 C78 C69 110.8(3) . . ?
C75 C78 H01A 109.5 . . ?
C69 C78 H01A 109.5 . . ?
C75 C78 H01B 109.5 . . ?
C69 C78 H01B 109.5 . . ?
H01A C78 H01B 108.1 . . ?
N16 C79 C86 108.8(3) . . ?
N16 C79 C80 112.1(3) . . ?
C86 C79 C80 108.0(3) . . ?
N16 C79 C87 111.6(3) . . ?
C86 C79 C87 108.9(4) . . ?
C80 C79 C87 107.3(3) . . ?
C79 C80 C81 111.1(4) . . ?
C79 C80 H80A 109.4 . . ?
C81 C80 H80A 109.4 . . ?
C79 C80 H80B 109.4 . . ?
C81 C80 H80B 109.4 . . ?
H80A C80 H80B 108.0 . . ?
C88 C81 C82 109.7(4) . . ?
C88 C81 C80 108.7(4) . . ?
C82 C81 C80 109.6(4) . . ?
C88 C81 H81 109.6 . . ?
C82 C81 H81 109.6 . . ?
C80 C81 H81 109.6 . . ?
C83 C82 C81 109.5(4) . . ?
C83 C82 H82A 109.8 . . ?
C81 C82 H82A 109.8 . . ?
C83 C82 H82B 109.8 . . ?
C81 C82 H82B 109.8 . . ?
H82A C82 H82B 108.2 . . ?
C82 C83 C84 109.6(4) . . ?
C82 C83 C87 109.6(4) . . ?
C84 C83 C87 108.9(4) . . ?
C82 C83 H83 109.6 . . ?
C84 C83 H83 109.6 . . ?
C87 C83 H83 109.6 . . ?
C85 C84 C83 109.1(4) . . ?
C85 C84 H84A 109.9 . . ?
C83 C84 H84A 109.9 . . ?
C85 C84 H84B 109.9 . . ?
C83 C84 H84B 109.9 . . ?
H84A C84 H84B 108.3 . . ?
C84 C85 C88 109.6(4) . . ?
C84 C85 C86 110.2(4) . . ?
C88 C85 C86 109.2(4) . . ?
C84 C85 H85 109.3 . . ?
C88 C85 H85 109.3 . . ?
C86 C85 H85 109.3 . . ?
C79 C86 C85 110.7(3) . . ?
C79 C86 H86A 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C79 C86 H86B 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 108.1 . . ?
C79 C87 C83 111.1(3) . . ?
C79 C87 H87A 109.4 . . ?
C83 C87 H87A 109.4 . . ?
C79 C87 H87B 109.4 . . ?
C83 C87 H87B 109.4 . . ?
H87A C87 H87B 108.0 . . ?
C81 C88 C85 109.6(4) . . ?
C81 C88 H88A 109.8 . . ?
C85 C88 H88A 109.8 . . ?
C81 C88 H88B 109.8 . . ?
C85 C88 H88B 109.8 . . ?
H88A C88 H88B 108.2 . . ?
O1 C103 C102 104.5(6) . . ?
C12A C103 O1A 110.0(9) . . ?
O1 C103 H10I 110.9 . . ?
C102 C103 H10I 110.9 . . ?
O1 C103 H10J 110.9 . . ?
C102 C103 H10J 110.9 . . ?
H10I C103 H10J 108.9 . . ?
C12A C103 H10K 109.7 . . ?
O1A C103 H10K 109.7 . . ?
C12A C103 H10L 109.7 . . ?
O1A C103 H10L 109.7 . . ?
H10K C103 H10L 108.2 . . ?
O2 C200 C201 107.5(4) . . ?
O2 C200 H20A 110.2 . . ?
C201 C200 H20A 110.2 . . ?
O2 C200 H20B 110.2 . . ?
C201 C200 H20B 110.2 . . ?
H20A C200 H20B 108.5 . . ?
C200 C201 C202 100.9(4) . . ?
C200 C201 H20C 111.6 . . ?
C202 C201 H20C 111.6 . . ?
C200 C201 H20D 111.6 . . ?
C202 C201 H20D 111.6 . . ?
H20C C201 H20D 109.4 . . ?
C203 C202 C201 102.7(4) . . ?
C203 C202 H20E 111.2 . . ?
C201 C202 H20E 111.2 . . ?
C203 C202 H20F 111.2 . . ?
C201 C202 H20F 111.2 . . ?
H20E C202 H20F 109.1 . . ?
O2 C203 C202 107.0(4) . . ?
O2 C203 H20G 110.3 . . ?
C202 C203 H20G 110.3 . . ?
O2 C203 H20H 110.3 . . ?
C202 C203 H20H 110.3 . . ?
H20G C203 H20H 108.6 . . ?
N1 B1 N5 108.7(3) . . ?
N1 B1 N3 109.9(3) . . ?
N5 B1 N3 114.2(3) . . ?
N1 B1 H1 108.1(19) . . ?
N5 B1 H1 106.6(19) . . ?
N3 B1 H1 109.1(19) . . ?
N11 B2 N13 109.5(3) . . ?
N11 B2 N9 108.4(3) . . ?
N13 B2 N9 113.7(3) . . ?
N11 B2 H2A 109.0(19) . . ?
N13 B2 H2A 108(2) . . ?
N9 B2 H2A 108.1(19) . . ?
N8 Ho1 N7 103.66(13) . . ?
N8 Ho1 N4 91.54(12) . . ?
N7 Ho1 N4 124.13(13) . . ?
N8 Ho1 N6 91.94(12) . . ?
N7 Ho1 N6 131.97(13) . . ?
N4 Ho1 N6 100.02(10) . . ?
N8 Ho1 N2 152.73(11) . . ?
N7 Ho1 N2 103.30(12) . . ?
N4 Ho1 N2 69.77(10) . . ?
N6 Ho1 N2 72.87(10) . . ?
N8 Ho1 H7 122.9(11) . . ?
N7 Ho1 H7 20.2(10) . . ?
N4 Ho1 H7 113.3(11) . . ?
N6 Ho1 H7 129.1(11) . . ?
N2 Ho1 H7 83.5(11) . . ?
N8 Ho1 H8 21.7(11) . . ?
N7 Ho1 H8 82.2(11) . . ?
N4 Ho1 H8 101.2(11) . . ?
N6 Ho1 H8 109.0(11) . . ?
N2 Ho1 H8 170.9(11) . . ?
H7 Ho1 H8 101.3(15) . . ?
N15 Ho2 N16 102.15(13) . . ?
N15 Ho2 N10 119.74(12) . . ?
N16 Ho2 N10 94.22(12) . . ?
N15 Ho2 N14 134.82(12) . . ?
N16 Ho2 N14 92.71(12) . . ?
N10 Ho2 N14 101.06(10) . . ?
N15 Ho2 N12 102.99(12) . . ?
N16 Ho2 N12 154.81(11) . . ?
N10 Ho2 N12 71.81(10) . . ?
N14 Ho2 N12 70.46(11) . . ?
N15 Ho2 H16 82.4(11) . . ?
N16 Ho2 H16 19.8(10) . . ?
N10 Ho2 H16 103.9(10) . . ?
N14 Ho2 H16 107.3(11) . . ?
N12 Ho2 H16 174.3(10) . . ?
C3 N1 N2 110.0(3) . . ?
C3 N1 B1 128.1(3) . . ?
N2 N1 B1 121.9(3) . . ?
C1 N2 N1 106.2(3) . . ?
C1 N2 Ho1 143.6(2) . . ?
N1 N2 Ho1 110.2(2) . . ?
C11 N3 N4 108.4(3) . . ?
C11 N3 B1 128.4(3) . . ?
N4 N3 B1 122.5(3) . . ?
C9 N4 N3 107.6(3) . . ?
C9 N4 Ho1 131.3(3) . . ?
N3 N4 Ho1 104.3(2) . . ?
C19 N5 N6 109.4(3) . . ?
C19 N5 B1 128.2(3) . . ?
N6 N5 B1 121.6(3) . . ?
C17 N6 N5 106.6(3) . . ?
C17 N6 Ho1 137.6(2) . . ?
N5 N6 Ho1 109.5(2) . . ?
C35 N7 Ho1 144.0(3) . . ?
C35 N7 H7 113(3) . . ?
Ho1 N7 H7 102(3) . . ?
C25 N8 Ho1 148.5(3) . . ?
C25 N8 H8 112(3) . . ?
Ho1 N8 H8 100(3) . . ?
C47 N9 N10 109.2(3) . . ?
C47 N9 B2 127.1(3) . . ?
N10 N9 B2 122.3(3) . . ?
C45 N10 N9 106.8(3) . . ?
C45 N10 Ho2 132.1(3) . . ?
N9 N10 Ho2 100.9(2) . . ?
C55 N11 N12 110.4(3) . . ?
C55 N11 B2 127.8(3) . . ?
N12 N11 B2 121.6(3) . . ?
C53 N12 N11 105.7(3) . . ?
C53 N12 Ho2 144.2(3) . . ?
N11 N12 Ho2 109.7(2) . . ?
C63 N13 N14 109.5(3) . . ?
C63 N13 B2 128.9(3) . . ?
N14 N13 B2 120.8(3) . . ?
C61 N14 N13 107.2(3) . . ?
C61 N14 Ho2 137.9(3) . . ?
N13 N14 Ho2 110.1(2) . . ?
C69 N15 Ho2 146.9(3) . . ?
C69 N15 H15 106(3) . . ?
Ho2 N15 H15 107(3) . . ?
C79 N16 Ho2 148.1(3) . . ?
C79 N16 H16 111(3) . . ?
Ho2 N16 H16 101(3) . . ?
C200 O2 C203 107.8(4) . . ?
C101 C100 O1 110.8(9) . . ?
C101 C100 H10A 109.5 . . ?
O1 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
O1 C100 H10B 109.5 . . ?
H10A C100 H10B 108.1 . . ?
C100 C101 C102 107.6(9) . . ?
C100 C101 H10C 110.2 . . ?
C102 C101 H10C 110.2 . . ?
C100 C101 H10D 110.2 . . ?
C102 C101 H10D 110.2 . . ?
H10C C101 H10D 108.5 . . ?
C101 C102 C103 108.8(8) . . ?
C101 C102 H10E 109.9 . . ?
C103 C102 H10E 109.9 . . ?
C101 C102 H10F 109.9 . . ?
C103 C102 H10F 109.9 . . ?
H10E C102 H10F 108.3 . . ?
C100 O1 C103 102.8(7) . . ?
C11A C10A O1A 114.1(12) . . ?
C11A C10A H10G 108.7 . . ?
O1A C10A H10G 108.7 . . ?
C11A C10A H10H 108.7 . . ?
O1A C10A H10H 108.7 . . ?
H10G C10A H10H 107.6 . . ?
C10A C11A C12A 108.9(12) . . ?
C10A C11A H11A 109.9 . . ?
C12A C11A H11A 109.9 . . ?
C10A C11A H11B 109.9 . . ?
C12A C11A H11B 109.9 . . ?
H11A C11A H11B 108.3 . . ?
C103 C12A C11A 106.5(11) . . ?
C103 C12A H12A 110.4 . . ?
C11A C12A H12A 110.4 . . ?
C103 C12A H12B 110.4 . . ?
C11A C12A H12B 110.4 . . ?
H12A C12A H12B 108.6 . . ?
C10A O1A C103 96.7(9) . . ?
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
C1 N2 1.347(5) . ?
C1 C2 1.394(5) . ?
C1 C4 1.509(5) . ?
C2 C3 1.378(5) . ?
C2 H2 0.9500 . ?
C3 N1 1.351(5) . ?
C3 C8 1.495(5) . ?
C4 C7 1.523(6) . ?
C4 C6 1.527(6) . ?
C4 C5 1.541(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N4 1.336(5) . ?
C9 C10 1.396(6) . ?
C9 C12 1.506(6) . ?
C10 C11 1.378(6) . ?
C10 H10 0.9500 . ?
C11 N3 1.360(5) . ?
C11 C16 1.494(5) . ?
C12 C13 1.514(7) . ?
C12 C14 1.528(7) . ?
C12 C15 1.534(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N6 1.341(5) . ?
C17 C18 1.393(5) . ?
C17 C20 1.510(5) . ?
C18 C19 1.377(6) . ?
C18 H18 0.9500 . ?
C19 N5 1.350(5) . ?
C19 C24 1.494(5) . ?
C20 C22 1.515(6) . ?
C20 C21 1.528(6) . ?
C20 C23 1.549(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N8 1.455(5) . ?
C25 C32 1.529(6) . ?
C25 C26 1.529(5) . ?
C25 C34 1.541(6) . ?
C26 C27 1.533(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C33 1.524(6) . ?
C27 C28 1.532(6) . ?
C27 H27 1.0000 . ?
C28 C29 1.522(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.527(7) . ?
C29 C34 1.535(6) . ?
C29 H29 1.0000 . ?
C30 C31 1.518(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C33 1.522(6) . ?
C31 C32 1.548(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 N7 1.465(5) . ?
C35 C36 1.529(6) . ?
C35 C42 1.537(6) . ?
C35 C44 1.544(6) . ?
C36 C37 1.537(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.525(7) . ?
C37 C43 1.540(6) . ?
C37 H37 1.0000 . ?
C38 C39 1.536(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.528(6) . ?
C39 C44 1.534(6) . ?
C39 H39 1.0000 . ?
C40 C41 1.533(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C43 1.517(6) . ?
C41 C42 1.548(5) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N10 1.336(5) . ?
C45 C46 1.391(5) . ?
C45 C48 1.522(5) . ?
C46 C47 1.382(5) . ?
C46 H46 0.9500 . ?
C47 N9 1.347(5) . ?
C47 C52 1.490(5) . ?
C48 C51 1.520(6) . ?
C48 C49 1.529(6) . ?
C48 C50 1.537(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N12 1.352(5) . ?
C53 C54 1.395(6) . ?
C53 C56 1.517(6) . ?
C54 C55 1.382(6) . ?
C54 H54 0.9500 . ?
C55 N11 1.359(5) . ?
C55 C60 1.488(5) . ?
C56 C58 1.525(6) . ?
C56 C57 1.535(6) . ?
C56 C59 1.544(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 N14 1.340(5) . ?
C61 C62 1.398(5) . ?
C61 C64 1.507(6) . ?
C62 C63 1.381(6) . ?
C62 H62 0.9500 . ?
C63 N13 1.356(5) . ?
C63 C68 1.494(5) . ?
C64 C65 1.528(7) . ?
C64 C67 1.529(6) . ?
C64 C66 1.543(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 N15 1.457(5) . ?
C69 C70 1.533(6) . ?
C69 C78 1.537(6) . ?
C69 C77 1.539(6) . ?
C70 C71 1.546(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C76 1.526(6) . ?
C71 C72 1.535(6) . ?
C71 H71 1.0000 . ?
C72 C73 1.526(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.527(6) . ?
C73 C77 1.531(6) . ?
C73 H73 1.0000 . ?
C74 C75 1.534(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C78 1.529(5) . ?
C75 C76 1.531(6) . ?
C75 H75 1.0000 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H01A 0.9900 . ?
C78 H01B 0.9900 . ?
C79 N16 1.464(5) . ?
C79 C86 1.522(5) . ?
C79 C80 1.539(6) . ?
C79 C87 1.539(6) . ?
C80 C81 1.539(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C88 1.516(6) . ?
C81 C82 1.533(6) . ?
C81 H81 1.0000 . ?
C82 C83 1.510(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.540(7) . ?
C83 C87 1.542(6) . ?
C83 H83 1.0000 . ?
C84 C85 1.517(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C88 1.529(7) . ?
C85 C86 1.534(6) . ?
C85 H85 1.0000 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C103 C12A 1.305(16) . ?
C103 O1 1.491(10) . ?
C103 C102 1.526(12) . ?
C103 O1A 1.753(14) . ?
C103 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C103 H10K 0.9900 . ?
C103 H10L 0.9900 . ?
C200 O2 1.406(6) . ?
C200 C201 1.484(7) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C201 C202 1.510(7) . ?
C201 H20C 0.9900 . ?
C201 H20D 0.9900 . ?
C202 C203 1.495(7) . ?
C202 H20E 0.9900 . ?
C202 H20F 0.9900 . ?
C203 O2 1.438(5) . ?
C203 H20G 0.9900 . ?
C203 H20H 0.9900 . ?
B1 N1 1.538(5) . ?
B1 N5 1.558(5) . ?
B1 N3 1.564(5) . ?
B1 H1 1.10(4) . ?
B2 N11 1.540(6) . ?
B2 N13 1.555(6) . ?
B2 N9 1.576(5) . ?
B2 H2A 1.11(4) . ?
Ho1 N8 2.170(3) . ?
Ho1 N7 2.172(3) . ?
Ho1 N4 2.406(3) . ?
Ho1 N6 2.417(3) . ?
Ho1 N2 2.610(3) . ?
Ho1 H7 2.52(5) . ?
Ho1 H8 2.50(5) . ?
Ho2 N15 2.163(3) . ?
Ho2 N16 2.167(3) . ?
Ho2 N10 2.393(3) . ?
Ho2 N14 2.410(3) . ?
Ho2 N12 2.586(3) . ?
Ho2 H16 2.47(4) . ?
N1 N2 1.380(4) . ?
N3 N4 1.387(4) . ?
N5 N6 1.383(4) . ?
N7 H7 0.89(5) . ?
N8 H8 0.94(5) . ?
N9 N10 1.385(4) . ?
N11 N12 1.379(4) . ?
N13 N14 1.379(4) . ?
N15 H15 0.92(5) . ?
N16 H16 0.85(4) . ?
C100 C101 1.371(14) . ?
C100 O1 1.479(13) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.383(12) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C10A C11A 1.420(18) . ?
C10A O1A 1.423(17) . ?
C10A H10G 0.9900 . ?
C10A H10H 0.9900 . ?
C11A C12A 1.547(18) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
