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#$Date: 2023-06-05 07:09:51 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284239 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/88/1568864.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_1568864
loop_
_publ_author_name
'Mai, Jonathan'
'Rösch, Bastian'
'Patel, Neha'
'Langer, Jens'
'Harder, Sjoerd'
_publ_section_title
;
 On the existence of low-valent magnesium-calcium complexes.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              4724
_journal_page_last               4734
_journal_paper_doi               10.1039/d3sc00909b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C92.85 H135.3 Ca2 N4'
_chemical_formula_weight         1387.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-02-08 deposited with the CCDC.	2023-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.7696(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.9193(6)
_cell_length_b                   12.7914(2)
_cell_length_c                   27.3845(4)
_cell_measurement_temperature    100(2)
_cell_volume                     16589.2(4)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            64408
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.910
_diffrn_reflns_theta_min         3.266
_exptl_absorpt_coefficient_mu    1.530
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_F_000             6083
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         16214
_refine_ls_number_restraints     1121
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0392
_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)+(0.0455P)²+15.8130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14300
_reflns_number_total             16214
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00909b2.cif
_cod_data_source_block           hasj210311a
_cod_depositor_comments
'Adding full bibliography for 1568860--1568864.cif.'
_cod_original_cell_volume        16589.3(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C92.85 H135.30 Ca2 N4'
_cod_database_code               1568864
_shelx_shelxl_version_number     2019/2
_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   0.723
_shelx_estimated_absorpt_t_max   0.918
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'
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
Ca1 Ca 0.63523(2) 0.25231(2) 0.69712(2) 0.02054(7) Uani 1 1 d . . . . .
Ca2 Ca 0.63885(2) 0.14982(2) 0.85917(2) 0.02389(7) Uani 1 1 d . . . . .
N1 N 0.60366(2) 0.24896(10) 0.62274(4) 0.0216(2) Uani 1 1 d . . . . .
N2 N 0.66466(2) 0.30131(9) 0.64034(4) 0.0174(2) Uani 1 1 d . . . . .
N3 N 0.64378(2) 0.21378(9) 0.94040(4) 0.0196(2) Uani 1 1 d . . . . .
N4 N 0.64125(3) -0.00628(9) 0.90406(4) 0.0208(2) Uani 1 1 d . . . . .
C1 C 0.58235(3) 0.27444(15) 0.53516(5) 0.0306(3) Uani 1 1 d . . . . .
H1A H 0.586958 0.222870 0.511155 0.046 Uiso 1 1 calc R U . . .
H1B H 0.579362 0.342880 0.519136 0.046 Uiso 1 1 calc R U . . .
H1C H 0.565111 0.252957 0.547636 0.046 Uiso 1 1 calc R U . . .
C2 C 0.60656(3) 0.28158(12) 0.57790(5) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.63184(3) 0.32153(11) 0.56479(5) 0.0199(3) Uani 1 1 d . . . . .
H3 H 0.630372 0.347977 0.532078 0.024 Uiso 1 1 calc R U . . .
C4 C 0.65875(3) 0.32797(11) 0.59284(5) 0.0184(3) Uani 1 1 d . . . . .
C5 C 0.68221(3) 0.36638(12) 0.56597(5) 0.0242(3) Uani 1 1 d . . . . .
H5A H 0.691430 0.427045 0.583369 0.036 Uiso 1 1 calc R U . . .
H5B H 0.674260 0.386458 0.532162 0.036 Uiso 1 1 calc R U . . .
H5C H 0.696093 0.310466 0.564996 0.036 Uiso 1 1 calc R U . . .
C6 C 0.57670(3) 0.21268(13) 0.63255(5) 0.0244(3) Uani 1 1 d . . . . .
C7 C 0.57300(3) 0.10511(13) 0.64131(5) 0.0275(3) Uani 1 1 d . . . . .
C8 C 0.54738(4) 0.07319(15) 0.65483(6) 0.0342(4) Uani 1 1 d . . . . .
H8 H 0.544334 0.001092 0.660470 0.041 Uiso 1 1 calc R U . . .
C9 C 0.52629(3) 0.14471(16) 0.66019(6) 0.0376(4) Uani 1 1 d . . . . .
H9 H 0.509059 0.121264 0.669556 0.045 Uiso 1 1 calc R U . . .
C10 C 0.53024(3) 0.24974(15) 0.65199(6) 0.0333(4) Uani 1 1 d . . . . .
H10 H 0.515611 0.297867 0.655733 0.040 Uiso 1 1 calc R U . . .
C11 C 0.55540(3) 0.28650(14) 0.63825(5) 0.0273(3) Uani 1 1 d . . . . .
C12 C 0.59626(3) 0.02607(13) 0.63575(6) 0.0286(3) Uani 1 1 d . . . . .
H12 H 0.614244 0.057257 0.652943 0.034 Uiso 1 1 calc R U . . .
C13 C 0.59284(4) -0.07898(13) 0.66136(6) 0.0343(4) Uani 1 1 d . . . . .
H13A H 0.588863 -0.065250 0.695213 0.041 Uiso 1 1 calc R U . . .
H13B H 0.576306 -0.116019 0.643154 0.041 Uiso 1 1 calc R U . . .
C14 C 0.61855(5) -0.15001(15) 0.66455(7) 0.0435(4) Uani 1 1 d . . . . .
H14A H 0.615387 -0.213132 0.683241 0.065 Uiso 1 1 calc R U . . .
H14B H 0.635217 -0.113020 0.681298 0.065 Uiso 1 1 calc R U . . .
H14C H 0.621594 -0.169604 0.631171 0.065 Uiso 1 1 calc R U . . .
C15 C 0.60041(4) 0.00995(14) 0.58148(6) 0.0368(4) Uani 1 1 d . . . . .
H15A H 0.604209 0.078740 0.567288 0.044 Uiso 1 1 calc R U . . .
H15B H 0.617317 -0.034239 0.580901 0.044 Uiso 1 1 calc R U . . .
C16 C 0.57563(5) -0.0402(2) 0.54874(7) 0.0582(6) Uani 1 1 d . . . . .
H16A H 0.572753 -0.111104 0.560549 0.087 Uiso 1 1 calc R U . . .
H16B H 0.579562 -0.043305 0.514684 0.087 Uiso 1 1 calc R U . . .
H16C H 0.558579 0.001493 0.549835 0.087 Uiso 1 1 calc R U . . .
C17 C 0.56040(3) 0.40295(14) 0.63179(6) 0.0290(3) Uani 1 1 d . . . . .
H17 H 0.573369 0.410292 0.606641 0.035 Uiso 1 1 calc R U . . .
C18 C 0.53365(4) 0.46623(16) 0.61321(6) 0.0383(4) Uani 1 1 d . . . . .
H18A H 0.520412 0.459363 0.637470 0.046 Uiso 1 1 calc R U . . .
H18B H 0.538863 0.540956 0.611867 0.046 Uiso 1 1 calc R U . . .
C19 C 0.51839(4) 0.4337(2) 0.56256(7) 0.0511(5) Uani 1 1 d . . . . .
H19A H 0.513002 0.359863 0.563412 0.077 Uiso 1 1 calc R U . . .
H19B H 0.530945 0.443622 0.537842 0.077 Uiso 1 1 calc R U . . .
H19C H 0.501421 0.476581 0.553866 0.077 Uiso 1 1 calc R U . . .
C20 C 0.57570(3) 0.44967(13) 0.68063(6) 0.0303(3) Uani 1 1 d . . . . .
H20A H 0.561555 0.463966 0.702617 0.036 Uiso 1 1 calc R U . . .
H20B H 0.589023 0.396858 0.697139 0.036 Uiso 1 1 calc R U . . .
C21 C 0.59194(5) 0.54979(17) 0.67464(8) 0.0488(5) Uani 1 1 d . . . . .
H21A H 0.600613 0.575130 0.707211 0.073 Uiso 1 1 calc R U . . .
H21B H 0.578968 0.602937 0.658480 0.073 Uiso 1 1 calc R U . . .
H21C H 0.606701 0.535848 0.654359 0.073 Uiso 1 1 calc R U . . .
C22 C 0.69329(3) 0.30446(11) 0.66426(5) 0.0185(3) Uani 1 1 d . . . . .
C23 C 0.70401(3) 0.39566(11) 0.68952(5) 0.0214(3) Uani 1 1 d . . . . .
C24 C 0.73067(3) 0.39101(12) 0.71851(6) 0.0268(3) Uani 1 1 d . . . . .
H24 H 0.738120 0.451591 0.735884 0.032 Uiso 1 1 calc R U . . .
C25 C 0.74643(3) 0.29961(13) 0.72238(6) 0.0289(3) Uani 1 1 d . . . . .
H25 H 0.764024 0.296682 0.743691 0.035 Uiso 1 1 calc R U . . .
C26 C 0.73639(3) 0.21240(12) 0.69496(6) 0.0258(3) Uani 1 1 d . . . . .
H26 H 0.747639 0.150963 0.696656 0.031 Uiso 1 1 calc R U . . .
C27 C 0.71009(3) 0.21339(11) 0.66499(5) 0.0209(3) Uani 1 1 d . . . . .
C28 C 0.68721(3) 0.49712(11) 0.68355(5) 0.0227(3) Uani 1 1 d . . . . .
H28 H 0.672610 0.487789 0.653632 0.027 Uiso 1 1 calc R U . . .
C29 C 0.67095(3) 0.51830(12) 0.72683(5) 0.0242(3) Uani 1 1 d . . . . .
H29A H 0.657809 0.577271 0.717692 0.029 Uiso 1 1 calc R U . . .
H29B H 0.659420 0.455942 0.731546 0.029 Uiso 1 1 calc R U . . .
C30 C 0.68924(3) 0.54398(13) 0.77578(6) 0.0287(3) Uani 1 1 d . . . . .
H30A H 0.677220 0.552493 0.801434 0.043 Uiso 1 1 calc R U . . .
H30B H 0.699591 0.609021 0.772457 0.043 Uiso 1 1 calc R U . . .
H30C H 0.702674 0.486972 0.784970 0.043 Uiso 1 1 calc R U . . .
C31 C 0.70553(4) 0.59050(12) 0.67239(6) 0.0293(3) Uani 1 1 d . . . . .
H31A H 0.720160 0.603297 0.701416 0.035 Uiso 1 1 calc R U . . .
H31B H 0.715289 0.572344 0.644167 0.035 Uiso 1 1 calc R U . . .
C32 C 0.68864(4) 0.69061(14) 0.66020(7) 0.0410(4) Uani 1 1 d . . . . .
H32A H 0.681635 0.715896 0.689860 0.062 Uiso 1 1 calc R U . . .
H32B H 0.672638 0.676365 0.634242 0.062 Uiso 1 1 calc R U . . .
H32C H 0.700800 0.743916 0.648656 0.062 Uiso 1 1 calc R U . . .
C33 C 0.70008(3) 0.12095(11) 0.63170(5) 0.0221(3) Uani 1 1 d . . . . .
H33 H 0.685789 0.149441 0.604533 0.027 Uiso 1 1 calc R U . . .
C34 C 0.72429(3) 0.07675(13) 0.60668(6) 0.0280(3) Uani 1 1 d . . . . .
H34A H 0.734022 0.135388 0.592736 0.034 Uiso 1 1 calc R U . . .
H34B H 0.738170 0.041989 0.631994 0.034 Uiso 1 1 calc R U . . .
C35 C 0.71436(4) -0.00098(16) 0.56574(7) 0.0417(4) Uani 1 1 d . . . . .
H35A H 0.707221 -0.064008 0.580003 0.063 Uiso 1 1 calc R U . . .
H35B H 0.730199 -0.019599 0.548640 0.063 Uiso 1 1 calc R U . . .
H35C H 0.699258 0.030547 0.542175 0.063 Uiso 1 1 calc R U . . .
C36 C 0.68472(3) 0.03716(12) 0.65797(6) 0.0255(3) Uani 1 1 d . . . . .
H36A H 0.668395 0.070452 0.669983 0.031 Uiso 1 1 calc R U . . .
H36B H 0.677181 -0.016387 0.633344 0.031 Uiso 1 1 calc R U . . .
C37 C 0.70247(4) -0.01791(13) 0.70143(6) 0.0306(3) Uani 1 1 d . . . . .
H37A H 0.709889 0.033856 0.726463 0.046 Uiso 1 1 calc R U . . .
H37B H 0.718207 -0.054476 0.689877 0.046 Uiso 1 1 calc R U . . .
H37C H 0.690712 -0.068489 0.715880 0.046 Uiso 1 1 calc R U . . .
C38 C 0.62655(3) 0.30466(11) 0.79203(5) 0.0177(3) Uani 1 1 d . . . . .
C39 C 0.65641(3) 0.28410(11) 0.79370(5) 0.0202(3) Uani 1 1 d . . . . .
H39 H 0.669512 0.338772 0.803366 0.024 Uiso 1 1 calc R U . . .
C40 C 0.66693(3) 0.18363(12) 0.78120(5) 0.0221(3) Uani 1 1 d . . . . .
H40 H 0.686676 0.172648 0.783186 0.026 Uiso 1 1 calc R U . . .
C41 C 0.64823(3) 0.10290(12) 0.76626(5) 0.0231(3) Uani 1 1 d . . . . .
H41 H 0.655186 0.036415 0.758402 0.028 Uiso 1 1 calc R U . . .
C42 C 0.61841(3) 0.11983(11) 0.76268(5) 0.0217(3) Uani 1 1 d . . . . .
H42 H 0.605922 0.064072 0.751689 0.026 Uiso 1 1 calc R U . . .
C43 C 0.60658(3) 0.21908(11) 0.77525(5) 0.0187(3) Uani 1 1 d . . . . .
C44 C 0.57803(3) 0.23760(12) 0.77280(5) 0.0218(3) Uani 1 1 d . . . . .
H44 H 0.565224 0.183167 0.761248 0.026 Uiso 1 1 calc R U . . .
C45 C 0.56680(3) 0.33479(12) 0.78680(5) 0.0224(3) Uani 1 1 d . . . . .
C46 C 0.53778(3) 0.35180(13) 0.78491(5) 0.0273(3) Uani 1 1 d . . . . .
H46 H 0.524860 0.297765 0.773264 0.033 Uiso 1 1 calc R U . . .
C47 C 0.52761(3) 0.44617(14) 0.79976(6) 0.0329(4) Uani 1 1 d . . . . .
H47 H 0.507868 0.456365 0.798380 0.039 Uiso 1 1 calc R U . . .
C48 C 0.54631(4) 0.52586(14) 0.81665(6) 0.0334(4) Uani 1 1 d . . . . .
H48 H 0.539323 0.590271 0.827121 0.040 Uiso 1 1 calc R U . . .
C49 C 0.57515(3) 0.51181(13) 0.81830(6) 0.0280(3) Uani 1 1 d . . . . .
H49 H 0.587725 0.567236 0.829437 0.034 Uiso 1 1 calc R U . . .
C50 C 0.58599(3) 0.41684(11) 0.80375(5) 0.0213(3) Uani 1 1 d . . . . .
C51 C 0.61560(3) 0.39869(11) 0.80570(5) 0.0210(3) Uani 1 1 d . . . . .
H51 H 0.628345 0.453579 0.816872 0.025 Uiso 1 1 calc R U . . .
C52 C 0.65045(4) 0.22367(13) 1.03190(5) 0.0280(3) Uani 1 1 d . . . . .
H52A H 0.654589 0.297105 1.025745 0.042 Uiso 1 1 calc R U . . .
H52B H 0.666166 0.193223 1.054519 0.042 Uiso 1 1 calc R U . . .
H52C H 0.633118 0.219240 1.046730 0.042 Uiso 1 1 calc R U . . .
C53 C 0.64651(3) 0.16377(12) 0.98330(5) 0.0214(3) Uani 1 1 d . . . . .
C54 C 0.64611(3) 0.05447(12) 0.98842(5) 0.0230(3) Uani 1 1 d . . . . .
H54 H 0.647722 0.030105 1.021497 0.028 Uiso 1 1 calc R U . . .
C55 C 0.64372(3) -0.02420(11) 0.95244(5) 0.0211(3) Uani 1 1 d . . . . .
C56 C 0.64407(3) -0.13474(12) 0.97258(6) 0.0266(3) Uani 1 1 d . . . . .
H56A H 0.635257 -0.182152 0.946608 0.040 Uiso 1 1 calc R U . . .
H56B H 0.633543 -0.136983 1.000568 0.040 Uiso 1 1 calc R U . . .
H56C H 0.663625 -0.156486 0.983580 0.040 Uiso 1 1 calc R U . . .
C57 C 0.64274(3) 0.32569(11) 0.93944(5) 0.0204(3) Uani 1 1 d . . . . .
C58 C 0.61748(3) 0.37832(12) 0.94520(5) 0.0227(3) Uani 1 1 d . . . . .
C59 C 0.61651(3) 0.48643(12) 0.93872(6) 0.0275(3) Uani 1 1 d . . . . .
H59 H 0.599664 0.523020 0.942156 0.033 Uiso 1 1 calc R U . . .
C60 C 0.63955(3) 0.54173(12) 0.92739(6) 0.0300(3) Uani 1 1 d . . . . .
H60 H 0.638376 0.615343 0.922930 0.036 Uiso 1 1 calc R U . . .
C61 C 0.66429(3) 0.48946(12) 0.92257(6) 0.0271(3) Uani 1 1 d . . . . .
H61 H 0.680110 0.528038 0.915366 0.033 Uiso 1 1 calc R U . . .
C62 C 0.66642(3) 0.38125(12) 0.92811(5) 0.0222(3) Uani 1 1 d . . . . .
C63 C 0.59161(3) 0.31775(12) 0.95557(5) 0.0249(3) Uani 1 1 d . . . . .
H63 H 0.598477 0.252413 0.973563 0.030 Uiso 1 1 calc R U . . .
C64 C 0.57369(3) 0.28504(13) 0.90659(6) 0.0276(3) Uani 1 1 d . . . . .
H64A H 0.564084 0.347736 0.890866 0.033 Uiso 1 1 calc R U . . .
H64B H 0.586424 0.258111 0.884215 0.033 Uiso 1 1 calc R U . . .
C65 C 0.55155(4) 0.20219(18) 0.91180(7) 0.0473(5) Uani 1 1 d . . . . .
H65A H 0.538322 0.229048 0.932772 0.071 Uiso 1 1 calc R U . . .
H65B H 0.560826 0.139261 0.926881 0.071 Uiso 1 1 calc R U . . .
H65C H 0.541225 0.184917 0.879094 0.071 Uiso 1 1 calc R U . . .
C66 C 0.57353(4) 0.37730(15) 0.98814(7) 0.0362(4) Uani 1 1 d . . . . .
H66A H 0.567207 0.443878 0.971614 0.043 Uiso 1 1 calc R U . . .
H66B H 0.556490 0.335358 0.990971 0.043 Uiso 1 1 calc R U . . .
C67 C 0.58882(5) 0.40135(17) 1.03990(7) 0.0467(5) Uani 1 1 d . . . . .
H67A H 0.576119 0.439606 1.058406 0.070 Uiso 1 1 calc R U . . .
H67B H 0.605533 0.444108 1.037562 0.070 Uiso 1 1 calc R U . . .
H67C H 0.594628 0.335810 1.057024 0.070 Uiso 1 1 calc R U . . .
C68 C 0.69389(3) 0.32441(12) 0.92370(5) 0.0235(3) Uani 1 1 d . . . . .
H68 H 0.688515 0.257768 0.905593 0.028 Uiso 1 1 calc R U . . .
C69 C 0.71280(3) 0.38485(13) 0.89294(6) 0.0280(3) Uani 1 1 d . . . . .
H69A H 0.700707 0.419555 0.865072 0.034 Uiso 1 1 calc R U . . .
H69B H 0.723002 0.440113 0.913802 0.034 Uiso 1 1 calc R U . . .
C70 C 0.73423(4) 0.31606(15) 0.87246(7) 0.0403(4) Uani 1 1 d . . . . .
H70A H 0.746688 0.283060 0.899842 0.060 Uiso 1 1 calc R U . . .
H70B H 0.745500 0.358983 0.853122 0.060 Uiso 1 1 calc R U . . .
H70C H 0.724303 0.261880 0.851225 0.060 Uiso 1 1 calc R U . . .
C71 C 0.71008(3) 0.29337(14) 0.97480(6) 0.0305(3) Uani 1 1 d . . . . .
H71A H 0.699093 0.239205 0.989352 0.037 Uiso 1 1 calc R U . . .
H71B H 0.728361 0.261868 0.970137 0.037 Uiso 1 1 calc R U . . .
C72 C 0.71576(4) 0.38379(16) 1.01126(6) 0.0407(4) Uani 1 1 d . . . . .
H72A H 0.726296 0.358132 1.042443 0.061 Uiso 1 1 calc R U . . .
H72B H 0.697777 0.413754 1.017299 0.061 Uiso 1 1 calc R U . . .
H72C H 0.726860 0.437588 0.997463 0.061 Uiso 1 1 calc R U . . .
C73 C 0.64121(3) -0.09204(12) 0.87062(5) 0.0245(3) Uani 1 1 d . . . . .
C74 C 0.61583(3) -0.11790(13) 0.83974(6) 0.0281(3) Uani 1 1 d . . . . .
C75 C 0.61676(4) -0.19403(16) 0.80366(7) 0.0447(5) Uani 1 1 d . . . . .
H75 H 0.599885 -0.212592 0.782545 0.054 Uiso 1 1 calc R U . . .
C76 C 0.64178(5) -0.24314(19) 0.79797(8) 0.0598(7) Uani 1 1 d . . . . .
H76 H 0.642008 -0.294072 0.772789 0.072 Uiso 1 1 calc R U . . .
C77 C 0.66627(4) -0.21841(18) 0.82865(7) 0.0487(5) Uani 1 1 d . . . . .
H77 H 0.683254 -0.253455 0.824661 0.058 Uiso 1 1 calc R U . . .
C78 C 0.66680(4) -0.14326(14) 0.86543(6) 0.0333(4) Uani 1 1 d D . . . .
C79 C 0.58793(3) -0.06700(12) 0.84706(5) 0.0257(3) Uani 1 1 d . . . . .
H79 H 0.591824 0.009190 0.852751 0.031 Uiso 1 1 calc R U . . .
C80 C 0.56496(3) -0.07561(14) 0.80147(6) 0.0307(3) Uani 1 1 d . . . . .
H80A H 0.573056 -0.053690 0.771910 0.037 Uiso 1 1 calc R U . . .
H80B H 0.559223 -0.149751 0.796884 0.037 Uiso 1 1 calc R U . . .
C81 C 0.53883(4) -0.00983(15) 0.80488(7) 0.0366(4) Uani 1 1 d . . . . .
H81A H 0.528987 -0.037886 0.830880 0.055 Uiso 1 1 calc R U . . .
H81B H 0.526197 -0.011860 0.773178 0.055 Uiso 1 1 calc R U . . .
H81C H 0.544484 0.062586 0.812781 0.055 Uiso 1 1 calc R U . . .
C82 C 0.57745(4) -0.10950(13) 0.89388(6) 0.0311(3) Uani 1 1 d . . . . .
H82A H 0.591552 -0.091895 0.923035 0.037 Uiso 1 1 calc R U . . .
H82B H 0.559608 -0.073668 0.897740 0.037 Uiso 1 1 calc R U . . .
C83 C 0.57245(6) -0.22688(16) 0.89324(7) 0.0531(6) Uani 1 1 d . . . . .
H83A H 0.565397 -0.247732 0.923567 0.080 Uiso 1 1 calc R U . . .
H83B H 0.590222 -0.263314 0.891215 0.080 Uiso 1 1 calc R U . . .
H83C H 0.558488 -0.245249 0.864530 0.080 Uiso 1 1 calc R U . . .
C88A C 0.70699(14) -0.2724(4) 0.9386(3) 0.0510(14) Uani 0.548(2) 1 d D U P A 1
H88A H 0.708369 -0.240059 0.971278 0.076 Uiso 0.395(3) 1 calc R U P B 3
H88B H 0.719395 -0.333623 0.940434 0.076 Uiso 0.395(3) 1 calc R U P B 3
H88C H 0.687442 -0.294089 0.927374 0.076 Uiso 0.395(3) 1 calc R U P B 3
H88D H 0.697344 -0.249084 0.965714 0.076 Uiso 0.153(3) 1 calc R U P C 4
H88E H 0.723646 -0.313681 0.951861 0.076 Uiso 0.153(3) 1 calc R U P C 4
H88F H 0.694102 -0.315437 0.915624 0.076 Uiso 0.153(3) 1 calc R U P C 4
C84 C 0.69478(14) -0.1345(5) 0.9029(3) 0.0271(13) Uani 0.452(2) 1 d D U P A 2
H84 H 0.690953 -0.086191 0.929815 0.032 Uiso 0.452(2) 1 calc R U P A 2
C85 C 0.71913(8) -0.0871(3) 0.88010(16) 0.0362(9) Uani 0.452(2) 1 d D U P A 2
H85A H 0.736330 -0.085294 0.905233 0.043 Uiso 0.452(2) 1 calc R U P A 2
H85B H 0.723103 -0.131694 0.852437 0.043 Uiso 0.452(2) 1 calc R U P A 2
C86 C 0.71234(14) 0.0213(6) 0.8615(4) 0.0524(17) Uani 0.452(2) 1 d D U P A 2
H86A H 0.707927 0.065209 0.888623 0.079 Uiso 0.452(2) 1 calc R U P A 2
H86B H 0.696012 0.019211 0.835156 0.079 Uiso 0.452(2) 1 calc R U P A 2
H86C H 0.728620 0.050517 0.848456 0.079 Uiso 0.452(2) 1 calc R U P A 2
C87 C 0.70473(14) -0.2377(5) 0.9274(2) 0.0378(13) Uani 0.452(2) 1 d D U P A 2
H87A H 0.688141 -0.274017 0.936978 0.045 Uiso 0.452(2) 1 calc R U P A 2
H87B H 0.712073 -0.281959 0.902526 0.045 Uiso 0.452(2) 1 calc R U P A 2
C88 C 0.72735(9) -0.2303(4) 0.97276(16) 0.0415(10) Uani 0.452(2) 1 d D U P A 2
H88G H 0.720066 -0.190172 0.998559 0.062 Uiso 0.452(2) 1 calc R U P A 2
H88H H 0.744066 -0.195293 0.963892 0.062 Uiso 0.452(2) 1 calc R U P A 2
H88I H 0.732496 -0.300781 0.985032 0.062 Uiso 0.452(2) 1 calc R U P A 2
C84A C 0.6942(2) -0.1072(9) 0.8941(6) 0.037(2) Uani 0.395(3) 1 d D U P A 3
H84A H 0.691135 -0.073297 0.925814 0.044 Uiso 0.395(3) 1 calc R U P B 3
C85A C 0.70633(11) -0.0286(5) 0.8602(2) 0.0335(12) Uani 0.395(3) 1 d D U P A 3
H85C H 0.712780 -0.066339 0.832397 0.040 Uiso 0.395(3) 1 calc R U P B 3
H85D H 0.691467 0.021528 0.846358 0.040 Uiso 0.395(3) 1 calc R U P B 3
C86A C 0.73116(11) 0.0307(5) 0.8896(2) 0.0572(16) Uani 0.395(3) 1 d D U P A 3
H86D H 0.725069 0.063522 0.918501 0.086 Uiso 0.395(3) 1 calc R U P B 3
H86E H 0.737708 0.084640 0.868581 0.086 Uiso 0.395(3) 1 calc R U P B 3
H86F H 0.746606 -0.018270 0.900411 0.086 Uiso 0.395(3) 1 calc R U P B 3
C87A C 0.7156(2) -0.1970(6) 0.9036(3) 0.0378(19) Uani 0.395(3) 1 d D U P A 3
H87C H 0.717083 -0.232635 0.872068 0.045 Uiso 0.395(3) 1 calc R U P B 3
H87D H 0.734367 -0.168344 0.917028 0.045 Uiso 0.395(3) 1 calc R U P B 3
C84B C 0.6941(5) -0.0936(18) 0.8912(15) 0.035(3) Uani 0.153(3) 1 d D U P A 4
H84B H 0.687450 -0.077006 0.923216 0.041 Uiso 0.153(3) 1 calc R U P C 4
C85B C 0.7082(3) 0.0130(13) 0.8842(5) 0.032(2) Uani 0.153(3) 1 d D U P A 4
H85E H 0.694050 0.069832 0.881339 0.038 Uiso 0.153(3) 1 calc R U P C 4
H85F H 0.723057 0.028188 0.912611 0.038 Uiso 0.153(3) 1 calc R U P C 4
C86B C 0.7210(3) 0.0045(11) 0.8371(5) 0.037(3) Uani 0.153(3) 1 d D U P A 4
H86G H 0.738360 -0.037218 0.843365 0.056 Uiso 0.153(3) 1 calc R U P C 4
H86H H 0.725486 0.074576 0.826052 0.056 Uiso 0.153(3) 1 calc R U P C 4
H86I H 0.707537 -0.029334 0.811474 0.056 Uiso 0.153(3) 1 calc R U P C 4
C87B C 0.7161(6) -0.1778(15) 0.9114(9) 0.036(3) Uani 0.153(3) 1 d D U P A 4
H87E H 0.724660 -0.204008 0.883043 0.044 Uiso 0.153(3) 1 calc R U P C 4
H87F H 0.731263 -0.142251 0.933914 0.044 Uiso 0.153(3) 1 calc R U P C 4
C89 C 0.52953(8) 0.6982(3) 0.71659(13) 0.0463(9) Uani 0.569(3) 1 d D U P D 1
H89A H 0.527008 0.722810 0.749530 0.069 Uiso 0.569(3) 1 calc R U P D 1
H89B H 0.549704 0.689196 0.715235 0.069 Uiso 0.569(3) 1 calc R U P D 1
H89C H 0.519800 0.631191 0.709813 0.069 Uiso 0.569(3) 1 calc R U P D 1
C90 C 0.51738(13) 0.7771(5) 0.67857(15) 0.0434(10) Uani 0.569(3) 1 d D U P D 1
H90A H 0.497905 0.793659 0.684012 0.052 Uiso 0.569(3) 1 calc R U P D 1
H90B H 0.528599 0.842139 0.684106 0.052 Uiso 0.569(3) 1 calc R U P D 1
C91 C 0.51645(8) 0.7450(3) 0.62597(12) 0.0400(8) Uani 0.569(3) 1 d D U P D 1
H91A H 0.505148 0.680117 0.620602 0.048 Uiso 0.569(3) 1 calc R U P D 1
H91B H 0.535925 0.727613 0.620845 0.048 Uiso 0.569(3) 1 calc R U P D 1
C92 C 0.50455(9) 0.8230(3) 0.58673(15) 0.0409(10) Uani 0.569(3) 1 d D U P D 1
H92A H 0.485889 0.846919 0.593632 0.049 Uiso 0.569(3) 1 calc R U P D 1
H92B H 0.517162 0.884695 0.588932 0.049 Uiso 0.569(3) 1 calc R U P D 1
C93 C 0.50118(12) 0.7806(4) 0.53489(16) 0.0510(11) Uani 0.569(3) 1 d D U P D 1
H93A H 0.487844 0.721020 0.532186 0.061 Uiso 0.569(3) 1 calc R U P D 1
H93B H 0.519654 0.753697 0.528450 0.061 Uiso 0.569(3) 1 calc R U P D 1
C94 C 0.49054(11) 0.8605(5) 0.49578(18) 0.0617(13) Uani 0.569(3) 1 d D U P D 1
H94A H 0.503823 0.919122 0.497685 0.093 Uiso 0.569(3) 1 calc R U P D 1
H94B H 0.471988 0.886076 0.501259 0.093 Uiso 0.569(3) 1 calc R U P D 1
H94C H 0.488897 0.828079 0.463038 0.093 Uiso 0.569(3) 1 calc R U P D 1
C95 C 0.5042(6) 0.7821(13) 0.5578(9) 0.067(5) Uani 0.1284(12) 1 d D U P E 2
H95A H 0.491734 0.742271 0.532836 0.101 Uiso 0.1284(12) 1 calc R U P E 2
H95B H 0.500791 0.761307 0.590847 0.101 Uiso 0.1284(12) 1 calc R U P E 2
H95C H 0.523926 0.767945 0.554536 0.101 Uiso 0.1284(12) 1 calc R U P E 2
C96 C 0.4983(3) 0.8969(12) 0.5506(5) 0.055(3) Uani 0.1284(12) 1 d D U P E 2
H96A H 0.478816 0.910397 0.556848 0.066 Uiso 0.1284(12) 1 calc R U P E 2
H96B H 0.511237 0.935616 0.575901 0.066 Uiso 0.1284(12) 1 calc R U P E 2
C97 C 0.5012(3) 0.9416(3) 0.5009(5) 0.051(3) Uani 0.1284(12) 1 d D U P E 2
H97A H 0.519697 0.920864 0.492278 0.061 Uiso 0.1284(12) 1 calc R U P E 2
H97B H 0.486310 0.911359 0.475847 0.061 Uiso 0.1284(12) 1 calc R U P E 2
C89A C 0.5053(3) 0.7340(9) 0.7357(4) 0.068(5) Uani 0.174(2) 1 d D U P F -5
H89D H 0.518259 0.747667 0.766313 0.101 Uiso 0.174(2) 1 calc R U P F -5
H89E H 0.501549 0.658826 0.732565 0.101 Uiso 0.174(2) 1 calc R U P F -5
H89F H 0.487567 0.771572 0.736377 0.101 Uiso 0.174(2) 1 calc R U P F -5
C90A C 0.5186(5) 0.771(2) 0.6920(4) 0.057(4) Uani 0.174(2) 1 d D U P F -5
H90C H 0.521947 0.847257 0.695582 0.069 Uiso 0.174(2) 1 calc R U P F -5
H90D H 0.537277 0.736972 0.693686 0.069 Uiso 0.174(2) 1 calc R U P F -5
C91A C 0.5022(3) 0.7512(10) 0.6419(4) 0.056(3) Uani 0.174(2) 1 d D U P F -5
H91C H 0.500999 0.674501 0.637238 0.067 Uiso 0.174(2) 1 calc R U P F -5
H91D H 0.482742 0.776709 0.642251 0.067 Uiso 0.174(2) 1 calc R U P F -5
C92A C 0.5121(3) 0.7963(16) 0.5972(4) 0.058(3) Uani 0.174(2) 1 d D U P F -5
H92C H 0.530593 0.765185 0.593883 0.070 Uiso 0.174(2) 1 calc R U P F -5
H92D H 0.514881 0.872411 0.602202 0.070 Uiso 0.174(2) 1 calc R U P F -5
C93A C 0.4922(3) 0.7790(15) 0.5497(5) 0.059(3) Uani 0.174(2) 1 d D U P F -5
H93C H 0.490053 0.702812 0.544110 0.071 Uiso 0.174(2) 1 calc R U P F -5
H93D H 0.473478 0.807290 0.553655 0.071 Uiso 0.174(2) 1 calc R U P F -5
C94A C 0.5011(4) 0.8273(18) 0.5047(6) 0.075(4) Uani 0.174(2) 1 d D U P F -5
H94D H 0.501336 0.903580 0.508135 0.112 Uiso 0.174(2) 1 calc R U P F -5
H94E H 0.487732 0.807379 0.475481 0.112 Uiso 0.174(2) 1 calc R U P F -5
H94F H 0.520033 0.802584 0.501119 0.112 Uiso 0.174(2) 1 calc R U P F -5
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'
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 Ca1 N1 78.59(4) . . ?
N2 Ca1 C42 152.64(4) . . ?
N1 Ca1 C42 110.50(4) . . ?
N2 Ca1 C41 123.97(4) . . ?
N1 Ca1 C41 130.28(5) . . ?
C42 Ca1 C41 30.93(5) . . ?
N2 Ca1 C40 109.61(4) . . ?
N1 Ca1 C40 159.67(5) . . ?
C42 Ca1 C40 53.96(4) . . ?
C41 Ca1 C40 29.77(5) . . ?
N2 Ca1 C39 115.70(4) . . ?
N1 Ca1 C39 160.85(4) . . ?
C42 Ca1 C39 63.14(4) . . ?
C41 Ca1 C39 53.84(4) . . ?
C40 Ca1 C39 30.83(4) . . ?
N2 Ca1 C43 169.58(4) . . ?
N1 Ca1 C43 109.94(4) . . ?
C42 Ca1 C43 31.03(4) . . ?
C41 Ca1 C43 55.41(4) . . ?
C40 Ca1 C43 64.46(4) . . ?
C39 Ca1 C43 54.63(4) . . ?
N2 Ca1 C38 138.55(4) . . ?
N1 Ca1 C38 130.45(4) . . ?
C42 Ca1 C38 54.70(4) . . ?
C41 Ca1 C38 64.21(4) . . ?
C40 Ca1 C38 54.98(4) . . ?
C39 Ca1 C38 30.57(4) . . ?
C43 Ca1 C38 31.09(4) . . ?
N4 Ca2 N3 79.03(4) . . ?
N4 Ca2 C42 111.99(4) . . ?
N3 Ca2 C42 160.94(5) . . ?
N4 Ca2 C38 166.05(4) . . ?
N3 Ca2 C38 111.64(4) . . ?
C42 Ca2 C38 55.28(4) . . ?
N4 Ca2 C39 153.41(4) . . ?
N3 Ca2 C39 114.18(4) . . ?
C42 Ca2 C39 62.97(4) . . ?
C38 Ca2 C39 31.05(4) . . ?
N4 Ca2 C43 134.40(4) . . ?
N3 Ca2 C43 130.56(4) . . ?
C42 Ca2 C43 31.12(4) . . ?
C38 Ca2 C43 31.69(4) . . ?
C39 Ca2 C43 55.05(4) . . ?
N4 Ca2 C41 107.56(4) . . ?
N3 Ca2 C41 163.10(5) . . ?
C42 Ca2 C41 30.68(4) . . ?
C38 Ca2 C41 64.88(4) . . ?
C39 Ca2 C41 53.68(4) . . ?
C43 Ca2 C41 55.52(4) . . ?
N4 Ca2 C40 123.81(4) . . ?
N3 Ca2 C40 134.13(4) . . ?
C42 Ca2 C40 53.50(4) . . ?
C38 Ca2 C40 55.53(4) . . ?
C39 Ca2 C40 30.74(4) . . ?
C43 Ca2 C40 64.58(4) . . ?
C41 Ca2 C40 29.53(4) . . ?
C2 N1 C6 120.01(12) . . ?
C2 N1 Ca1 130.89(10) . . ?
C6 N1 Ca1 108.84(8) . . ?
C4 N2 C22 119.14(11) . . ?
C4 N2 Ca1 131.10(9) . . ?
C22 N2 Ca1 109.72(8) . . ?
C53 N3 C57 119.78(12) . . ?
C53 N3 Ca2 130.78(10) . . ?
C57 N3 Ca2 109.42(8) . . ?
C55 N4 C73 119.77(12) . . ?
C55 N4 Ca2 131.28(10) . . ?
C73 N4 Ca2 108.88(9) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 124.47(13) . . ?
N1 C2 C1 121.29(13) . . ?
C3 C2 C1 114.20(12) . . ?
C4 C3 C2 129.55(13) . . ?
C4 C3 H3 115.2 . . ?
C2 C3 H3 115.2 . . ?
N2 C4 C3 124.18(12) . . ?
N2 C4 C5 119.58(12) . . ?
C3 C4 C5 116.23(12) . . ?
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 . . ?
C7 C6 C11 121.27(14) . . ?
C7 C6 N1 119.12(14) . . ?
C11 C6 N1 119.28(14) . . ?
C8 C7 C6 117.93(16) . . ?
C8 C7 C12 121.10(16) . . ?
C6 C7 C12 120.97(13) . . ?
C9 C8 C7 121.27(17) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 120.32(15) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.08(16) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 118.11(16) . . ?
C10 C11 C17 121.17(15) . . ?
C6 C11 C17 120.67(13) . . ?
C7 C12 C13 113.75(13) . . ?
C7 C12 C15 112.77(14) . . ?
C13 C12 C15 111.18(13) . . ?
C7 C12 H12 106.2 . . ?
C13 C12 H12 106.2 . . ?
C15 C12 H12 106.2 . . ?
C14 C13 C12 113.98(14) . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C12 114.94(15) . . ?
C16 C15 H15A 108.5 . . ?
C12 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C12 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 C18 114.57(14) . . ?
C11 C17 C20 109.90(12) . . ?
C18 C17 C20 110.19(14) . . ?
C11 C17 H17 107.3 . . ?
C18 C17 H17 107.3 . . ?
C20 C17 H17 107.3 . . ?
C19 C18 C17 114.70(16) . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C17 114.57(14) . . ?
C21 C20 H20A 108.6 . . ?
C17 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C17 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
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 . . ?
C23 C22 C27 120.64(13) . . ?
C23 C22 N2 120.01(12) . . ?
C27 C22 N2 119.23(12) . . ?
C24 C23 C22 118.38(13) . . ?
C24 C23 C28 121.29(13) . . ?
C22 C23 C28 120.29(13) . . ?
C25 C24 C23 121.25(14) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 119.73(14) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 121.20(14) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 118.48(13) . . ?
C26 C27 C33 121.22(13) . . ?
C22 C27 C33 120.24(12) . . ?
C23 C28 C29 112.88(12) . . ?
C23 C28 C31 111.98(12) . . ?
C29 C28 C31 112.77(12) . . ?
C23 C28 H28 106.2 . . ?
C29 C28 H28 106.2 . . ?
C31 C28 H28 106.2 . . ?
C30 C29 C28 115.19(13) . . ?
C30 C29 H29A 108.5 . . ?
C28 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C28 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C28 113.28(14) . . ?
C32 C31 H31A 108.9 . . ?
C28 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C28 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 C36 112.94(12) . . ?
C27 C33 C34 111.13(12) . . ?
C36 C33 C34 113.47(12) . . ?
C27 C33 H33 106.2 . . ?
C36 C33 H33 106.2 . . ?
C34 C33 H33 106.2 . . ?
C35 C34 C33 113.30(13) . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C33 115.89(13) . . ?
C37 C36 H36A 108.3 . . ?
C33 C36 H36A 108.3 . . ?
C37 C36 H36B 108.3 . . ?
C33 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C51 C38 C39 124.16(13) . . ?
C51 C38 C43 118.18(12) . . ?
C39 C38 C43 117.65(12) . . ?
C51 C38 Ca2 120.26(9) . . ?
C39 C38 Ca2 74.57(8) . . ?
C43 C38 Ca2 74.52(7) . . ?
C51 C38 Ca1 125.38(9) . . ?
C39 C38 Ca1 72.39(7) . . ?
C43 C38 Ca1 73.31(7) . . ?
Ca2 C38 Ca1 114.29(5) . . ?
C40 C39 C38 122.28(13) . . ?
C40 C39 Ca2 75.33(8) . . ?
C38 C39 Ca2 74.38(7) . . ?
C40 C39 Ca1 74.18(8) . . ?
C38 C39 Ca1 77.04(7) . . ?
Ca2 C39 Ca1 116.24(5) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
Ca2 C39 H39 122.8 . . ?
Ca1 C39 H39 121.0 . . ?
C41 C40 C39 120.04(13) . . ?
C41 C40 Ca1 74.76(8) . . ?
C39 C40 Ca1 74.99(8) . . ?
C41 C40 Ca2 74.88(8) . . ?
C39 C40 Ca2 73.93(8) . . ?
Ca1 C40 Ca2 115.98(5) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
Ca1 C40 H40 121.5 . . ?
Ca2 C40 H40 122.5 . . ?
C40 C41 C42 119.99(13) . . ?
C40 C41 Ca1 75.47(8) . . ?
C42 C41 Ca1 73.96(8) . . ?
C40 C41 Ca2 75.59(8) . . ?
C42 C41 Ca2 74.04(8) . . ?
Ca1 C41 Ca2 116.58(5) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
Ca1 C41 H41 121.8 . . ?
Ca2 C41 H41 121.6 . . ?
C41 C42 C43 122.44(13) . . ?
C41 C42 Ca1 75.11(8) . . ?
C43 C42 Ca1 76.95(8) . . ?
C41 C42 Ca2 75.27(8) . . ?
C43 C42 Ca2 74.97(8) . . ?
Ca1 C42 Ca2 117.66(5) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
Ca1 C42 H42 120.1 . . ?
Ca2 C42 H42 122.2 . . ?
C44 C43 C42 123.93(13) . . ?
C44 C43 C38 118.50(13) . . ?
C42 C43 C38 117.57(12) . . ?
C44 C43 Ca2 121.97(9) . . ?
C42 C43 Ca2 73.92(8) . . ?
C38 C43 Ca2 73.79(7) . . ?
C44 C43 Ca1 123.04(9) . . ?
C42 C43 Ca1 72.02(7) . . ?
C38 C43 Ca1 75.59(7) . . ?
Ca2 C43 Ca1 114.98(5) . . ?
C43 C44 C45 123.16(13) . . ?
C43 C44 H44 118.4 . . ?
C45 C44 H44 118.4 . . ?
C46 C45 C50 119.01(14) . . ?
C46 C45 C44 122.49(14) . . ?
C50 C45 C44 118.49(13) . . ?
C47 C46 C45 121.07(15) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C48 119.94(15) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 120.31(15) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 120.86(15) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C45 118.81(14) . . ?
C49 C50 C51 122.55(14) . . ?
C45 C50 C51 118.64(13) . . ?
C38 C51 C50 123.00(13) . . ?
C38 C51 H51 118.5 . . ?
C50 C51 H51 118.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N3 C53 C54 124.53(13) . . ?
N3 C53 C52 120.93(13) . . ?
C54 C53 C52 114.54(13) . . ?
C55 C54 C53 130.20(13) . . ?
C55 C54 H54 114.9 . . ?
C53 C54 H54 114.9 . . ?
N4 C55 C54 124.14(13) . . ?
N4 C55 C56 121.10(13) . . ?
C54 C55 C56 114.75(13) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 120.97(14) . . ?
C62 C57 N3 118.69(13) . . ?
C58 C57 N3 120.08(13) . . ?
C59 C58 C57 118.06(14) . . ?
C59 C58 C63 121.02(14) . . ?
C57 C58 C63 120.85(13) . . ?
C60 C59 C58 121.50(14) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C61 C60 C59 119.85(15) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C60 C61 C62 121.22(15) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 H61 119.4 . . ?
C61 C62 C57 118.39(14) . . ?
C61 C62 C68 120.96(13) . . ?
C57 C62 C68 120.62(13) . . ?
C58 C63 C64 109.74(12) . . ?
C58 C63 C66 113.73(13) . . ?
C64 C63 C66 110.63(13) . . ?
C58 C63 H63 107.5 . . ?
C64 C63 H63 107.5 . . ?
C66 C63 H63 107.5 . . ?
C65 C64 C63 114.37(14) . . ?
C65 C64 H64A 108.7 . . ?
C63 C64 H64A 108.7 . . ?
C65 C64 H64B 108.7 . . ?
C63 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
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 . . ?
C67 C66 C63 113.97(15) . . ?
C67 C66 H66A 108.8 . . ?
C63 C66 H66A 108.8 . . ?
C67 C66 H66B 108.8 . . ?
C63 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62 C68 C69 113.07(13) . . ?
C62 C68 C71 111.80(12) . . ?
C69 C68 C71 111.66(13) . . ?
C62 C68 H68 106.6 . . ?
C69 C68 H68 106.6 . . ?
C71 C68 H68 106.6 . . ?
C70 C69 C68 113.48(14) . . ?
C70 C69 H69A 108.9 . . ?
C68 C69 H69A 108.9 . . ?
C70 C69 H69B 108.9 . . ?
C68 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C68 114.39(14) . . ?
C72 C71 H71A 108.7 . . ?
C68 C71 H71A 108.7 . . ?
C72 C71 H71B 108.7 . . ?
C68 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C78 120.79(14) . . ?
C74 C73 N4 118.75(13) . . ?
C78 C73 N4 120.19(14) . . ?
C75 C74 C73 118.10(15) . . ?
C75 C74 C79 120.97(15) . . ?
C73 C74 C79 120.88(13) . . ?
C76 C75 C74 121.31(18) . . ?
C76 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
C77 C76 C75 120.09(17) . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C78 121.51(17) . . ?
C76 C77 H77 119.2 . . ?
C78 C77 H77 119.2 . . ?
C77 C78 C73 118.19(16) . . ?
C77 C78 C84A 120.8(7) . . ?
C73 C78 C84A 120.5(7) . . ?
C77 C78 C84B 122.8(18) . . ?
C73 C78 C84B 117.1(16) . . ?
C77 C78 C84 116.4(3) . . ?
C73 C78 C84 124.8(3) . . ?
C74 C79 C80 113.31(13) . . ?
C74 C79 C82 111.13(13) . . ?
C80 C79 C82 111.43(13) . . ?
C74 C79 H79 106.8 . . ?
C80 C79 H79 106.8 . . ?
C82 C79 H79 106.8 . . ?
C81 C80 C79 113.84(14) . . ?
C81 C80 H80A 108.8 . . ?
C79 C80 H80A 108.8 . . ?
C81 C80 H80B 108.8 . . ?
C79 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C79 114.12(15) . . ?
C83 C82 H82A 108.7 . . ?
C79 C82 H82A 108.7 . . ?
C83 C82 H82B 108.7 . . ?
C79 C82 H82B 108.7 . . ?
H82A C82 H82B 107.6 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C87A C88A H88A 109.5 . . ?
C87A C88A H88B 109.5 . . ?
H88A C88A H88B 109.5 . . ?
C87A C88A H88C 109.5 . . ?
H88A C88A H88C 109.5 . . ?
H88B C88A H88C 109.5 . . ?
C87B C88A H88D 109.5 . . ?
C87B C88A H88E 109.5 . . ?
H88D C88A H88E 109.5 . . ?
C87B C88A H88F 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
C87 C84 C85 108.4(5) . . ?
C87 C84 C78 114.0(5) . . ?
C85 C84 C78 113.0(4) . . ?
C87 C84 H84 107.0 . . ?
C85 C84 H84 107.0 . . ?
C78 C84 H84 107.0 . . ?
C86 C85 C84 111.5(4) . . ?
C86 C85 H85A 109.3 . . ?
C84 C85 H85A 109.3 . . ?
C86 C85 H85B 109.3 . . ?
C84 C85 H85B 109.3 . . ?
H85A C85 H85B 108.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C84 116.2(5) . . ?
C88 C87 H87A 108.2 . . ?
C84 C87 H87A 108.2 . . ?
C88 C87 H87B 108.2 . . ?
C84 C87 H87B 108.2 . . ?
H87A C87 H87B 107.4 . . ?
C87 C88 H88G 109.5 . . ?
C87 C88 H88H 109.5 . . ?
H88G C88 H88H 109.5 . . ?
C87 C88 H88I 109.5 . . ?
H88G C88 H88I 109.5 . . ?
H88H C88 H88I 109.5 . . ?
C78 C84A C87A 111.6(10) . . ?
C78 C84A C85A 105.5(8) . . ?
C87A C84A C85A 106.6(10) . . ?
C78 C84A H84A 111.0 . . ?
C87A C84A H84A 111.0 . . ?
C85A C84A H84A 111.0 . . ?
C86A C85A C84A 110.0(6) . . ?
C86A C85A H85C 109.7 . . ?
C84A C85A H85C 109.7 . . ?
C86A C85A H85D 109.7 . . ?
C84A C85A H85D 109.7 . . ?
H85C C85A H85D 108.2 . . ?
C85A C86A H86D 109.5 . . ?
C85A C86A H86E 109.5 . . ?
H86D C86A H86E 109.5 . . ?
C85A C86A H86F 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
C88A C87A C84A 111.0(8) . . ?
C88A C87A H87C 109.4 . . ?
C84A C87A H87C 109.4 . . ?
C88A C87A H87D 109.4 . . ?
C84A C87A H87D 109.4 . . ?
H87C C87A H87D 108.0 . . ?
C78 C84B C87B 111.3(19) . . ?
C78 C84B C85B 131.9(17) . . ?
C87B C84B C85B 111.8(13) . . ?
C78 C84B H84B 97.3 . . ?
C87B C84B H84B 97.3 . . ?
C85B C84B H84B 97.3 . . ?
C86B C85B C84B 107(2) . . ?
C86B C85B H85E 110.4 . . ?
C84B C85B H85E 110.4 . . ?
C86B C85B H85F 110.4 . . ?
C84B C85B H85F 110.4 . . ?
H85E C85B H85F 108.6 . . ?
C85B C86B H86G 109.5 . . ?
C85B C86B H86H 109.5 . . ?
H86G C86B H86H 109.5 . . ?
C85B C86B H86I 109.5 . . ?
H86G C86B H86I 109.5 . . ?
H86H C86B H86I 109.5 . . ?
C88A C87B C84B 119.9(18) . . ?
C88A C87B H87E 107.3 . . ?
C84B C87B H87E 107.3 . . ?
C88A C87B H87F 107.3 . . ?
C84B C87B H87F 107.3 . . ?
H87E C87B H87F 106.9 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C91 C90 C89 115.9(5) . . ?
C91 C90 H90A 108.3 . . ?
C89 C90 H90A 108.3 . . ?
C91 C90 H90B 108.3 . . ?
C89 C90 H90B 108.3 . . ?
H90A C90 H90B 107.4 . . ?
C90 C91 C92 117.2(4) . . ?
C90 C91 H91A 108.0 . . ?
C92 C91 H91A 108.0 . . ?
C90 C91 H91B 108.0 . . ?
C92 C91 H91B 108.0 . . ?
H91A C91 H91B 107.2 . . ?
C93 C92 C91 114.0(3) . . ?
C93 C92 H92A 108.8 . . ?
C91 C92 H92A 108.8 . . ?
C93 C92 H92B 108.8 . . ?
C91 C92 H92B 108.8 . . ?
H92A C92 H92B 107.6 . . ?
C92 C93 C94 113.6(4) . . ?
C92 C93 H93A 108.8 . . ?
C94 C93 H93A 108.8 . . ?
C92 C93 H93B 108.8 . . ?
C94 C93 H93B 108.8 . . ?
H93A C93 H93B 107.7 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 C95 116.8(11) . . ?
C97 C96 H96A 108.1 . . ?
C95 C96 H96A 108.1 . . ?
C97 C96 H96B 108.1 . . ?
C95 C96 H96B 108.1 . . ?
H96A C96 H96B 107.3 . . ?
C97 C97 C96 113.3(14) 5_676 . ?
C97 C97 H97A 108.9 5_676 . ?
C96 C97 H97A 108.9 . . ?
C97 C97 H97B 108.9 5_676 . ?
C96 C97 H97B 108.9 . . ?
H97A C97 H97B 107.7 . . ?
C90A C89A H89D 109.5 . . ?
C90A C89A H89E 109.5 . . ?
H89D C89A H89E 109.5 . . ?
C90A C89A H89F 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?
C91A C90A C89A 116.5(11) . . ?
C91A C90A H90C 108.2 . . ?
C89A C90A H90C 108.2 . . ?
C91A C90A H90D 108.2 . . ?
C89A C90A H90D 108.2 . . ?
H90C C90A H90D 107.3 . . ?
C92A C91A C90A 120.0(9) . . ?
C92A C91A H91C 107.3 . . ?
C90A C91A H91C 107.3 . . ?
C92A C91A H91D 107.3 . . ?
C90A C91A H91D 107.3 . . ?
H91C C91A H91D 106.9 . . ?
C91A C92A C93A 114.5(10) . . ?
C91A C92A H92C 108.6 . . ?
C93A C92A H92C 108.6 . . ?
C91A C92A H92D 108.6 . . ?
C93A C92A H92D 108.6 . . ?
H92C C92A H92D 107.6 . . ?
C94A C93A C92A 115.5(10) . . ?
C94A C93A H93C 108.4 . . ?
C92A C93A H93C 108.4 . . ?
C94A C93A H93D 108.4 . . ?
C92A C93A H93D 108.4 . . ?
H93C C93A H93D 107.5 . . ?
C93A C94A H94D 109.5 . . ?
C93A C94A H94E 109.5 . . ?
H94D C94A H94E 109.5 . . ?
C93A C94A H94F 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
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
Ca1 N2 2.3385(11) . ?
Ca1 N1 2.3452(12) . ?
Ca1 C42 2.6807(14) . ?
Ca1 C41 2.6956(15) . ?
Ca1 C40 2.7046(14) . ?
Ca1 C39 2.7152(14) . ?
Ca1 C43 2.7456(13) . ?
Ca1 C38 2.7761(13) . ?
Ca2 N4 2.3384(12) . ?
Ca2 N3 2.3481(12) . ?
Ca2 C42 2.7015(14) . ?
Ca2 C38 2.7055(13) . ?
Ca2 C39 2.7081(14) . ?
Ca2 C43 2.7153(14) . ?
Ca2 C41 2.7174(14) . ?
Ca2 C40 2.7263(14) . ?
N1 C2 1.3239(18) . ?
N1 C6 1.4357(18) . ?
N2 C4 1.3328(18) . ?
N2 C22 1.4278(17) . ?
N3 C53 1.3265(18) . ?
N3 C57 1.4324(19) . ?
N4 C55 1.3319(18) . ?
N4 C73 1.4288(18) . ?
C1 C2 1.5200(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.411(2) . ?
C3 C4 1.399(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.5162(19) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.413(2) . ?
C6 C11 1.417(2) . ?
C7 C8 1.396(2) . ?
C7 C12 1.530(2) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(2) . ?
C10 H10 0.9500 . ?
C11 C17 1.523(2) . ?
C12 C13 1.536(2) . ?
C12 C15 1.543(2) . ?
C12 H12 1.0000 . ?
C13 C14 1.523(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.517(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.536(2) . ?
C17 C20 1.544(2) . ?
C17 H17 1.0000 . ?
C18 C19 1.524(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.520(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.412(2) . ?
C22 C27 1.415(2) . ?
C23 C24 1.399(2) . ?
C23 C28 1.523(2) . ?
C24 C25 1.387(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(2) . ?
C26 H26 0.9500 . ?
C27 C33 1.525(2) . ?
C28 C29 1.539(2) . ?
C28 C31 1.540(2) . ?
C28 H28 1.0000 . ?
C29 C30 1.521(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.524(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C36 1.539(2) . ?
C33 C34 1.542(2) . ?
C33 H33 1.0000 . ?
C34 C35 1.520(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.526(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C51 1.386(2) . ?
C38 C39 1.4489(19) . ?
C38 C43 1.4801(19) . ?
C39 C40 1.441(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.434(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.453(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(2) . ?
C44 C45 1.430(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.401(2) . ?
C45 C50 1.426(2) . ?
C46 C47 1.386(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.402(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.431(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.5223(19) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.406(2) . ?
C54 C55 1.401(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.517(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.413(2) . ?
C57 C58 1.415(2) . ?
C58 C59 1.394(2) . ?
C58 C63 1.525(2) . ?
C59 C60 1.386(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.385(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.394(2) . ?
C61 H61 0.9500 . ?
C62 C68 1.524(2) . ?
C63 C64 1.536(2) . ?
C63 C66 1.537(2) . ?
C63 H63 1.0000 . ?
C64 C65 1.522(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.525(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.537(2) . ?
C68 C71 1.545(2) . ?
C68 H68 1.0000 . ?
C69 C70 1.523(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.525(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.411(2) . ?
C73 C78 1.416(2) . ?
C74 C75 1.393(2) . ?
C74 C79 1.527(2) . ?
C75 C76 1.383(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.372(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.390(3) . ?
C77 H77 0.9500 . ?
C78 C84A 1.495(10) . ?
C78 C84B 1.529(14) . ?
C78 C84 1.564(7) . ?
C79 C80 1.538(2) . ?
C79 C82 1.545(2) . ?
C79 H79 1.0000 . ?
C80 C81 1.523(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.520(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C88A C87A 1.461(8) . ?
C88A C87B 1.519(14) . ?
C88A H88A 0.9800 . ?
C88A H88B 0.9800 . ?
C88A H88C 0.9800 . ?
C88A H88D 0.9800 . ?
C88A H88E 0.9800 . ?
C88A H88F 0.9800 . ?
C84 C87 1.523(8) . ?
C84 C85 1.531(7) . ?
C84 H84 1.0000 . ?
C85 C86 1.496(7) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.523(7) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88G 0.9800 . ?
C88 H88H 0.9800 . ?
C88 H88I 0.9800 . ?
C84A C87A 1.535(10) . ?
C84A C85A 1.542(11) . ?
C84A H84A 1.0000 . ?
C85A C86A 1.531(7) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C84B C87B 1.547(14) . ?
C84B C85B 1.547(14) . ?
C84B H84B 1.0000 . ?
C85B C86B 1.513(12) . ?
C85B H85E 0.9900 . ?
C85B H85F 0.9900 . ?
C86B H86G 0.9800 . ?
C86B H86H 0.9800 . ?
C86B H86I 0.9800 . ?
C87B H87E 0.9900 . ?
C87B H87F 0.9900 . ?
C89 C90 1.502(5) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.492(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.513(4) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.505(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.512(5) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.503(8) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.499(8) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C97 1.497(8) 5_676 ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C89A C90A 1.513(8) . ?
C89A H89D 0.9800 . ?
C89A H89E 0.9800 . ?
C89A H89F 0.9800 . ?
C90A C91A 1.497(8) . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C91A C92A 1.493(7) . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C92A C93A 1.505(7) . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
C93A C94A 1.496(8) . ?
C93A H93C 0.9900 . ?
C93A H93D 0.9900 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
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
C6 N1 C2 C3 178.03(14) . . . . ?
Ca1 N1 C2 C3 4.6(2) . . . . ?
C6 N1 C2 C1 -4.4(2) . . . . ?
Ca1 N1 C2 C1 -177.78(11) . . . . ?
N1 C2 C3 C4 5.6(3) . . . . ?
C1 C2 C3 C4 -172.13(15) . . . . ?
C22 N2 C4 C3 175.75(13) . . . . ?
Ca1 N2 C4 C3 -6.8(2) . . . . ?
C22 N2 C4 C5 -3.19(19) . . . . ?
Ca1 N2 C4 C5 174.27(10) . . . . ?
C2 C3 C4 N2 -4.5(2) . . . . ?
C2 C3 C4 C5 174.48(14) . . . . ?
C2 N1 C6 C7 109.67(16) . . . . ?
Ca1 N1 C6 C7 -75.60(14) . . . . ?
C2 N1 C6 C11 -76.75(18) . . . . ?
Ca1 N1 C6 C11 97.97(13) . . . . ?
C11 C6 C7 C8 1.3(2) . . . . ?
N1 C6 C7 C8 174.73(13) . . . . ?
C11 C6 C7 C12 -179.17(13) . . . . ?
N1 C6 C7 C12 -5.7(2) . . . . ?
C6 C7 C8 C9 -0.8(2) . . . . ?
C12 C7 C8 C9 179.62(15) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C6 0.5(2) . . . . ?
C9 C10 C11 C17 -176.77(15) . . . . ?
C7 C6 C11 C10 -1.1(2) . . . . ?
N1 C6 C11 C10 -174.57(13) . . . . ?
C7 C6 C11 C17 176.18(13) . . . . ?
N1 C6 C11 C17 2.7(2) . . . . ?
C8 C7 C12 C13 -18.2(2) . . . . ?
C6 C7 C12 C13 162.22(13) . . . . ?
C8 C7 C12 C15 109.55(17) . . . . ?
C6 C7 C12 C15 -69.99(18) . . . . ?
C7 C12 C13 C14 -168.89(14) . . . . ?
C15 C12 C13 C14 62.50(19) . . . . ?
C7 C12 C15 C16 -65.9(2) . . . . ?
C13 C12 C15 C16 63.2(2) . . . . ?
C10 C11 C17 C18 -32.1(2) . . . . ?
C6 C11 C17 C18 150.66(14) . . . . ?
C10 C11 C17 C20 92.58(17) . . . . ?
C6 C11 C17 C20 -84.66(16) . . . . ?
C11 C17 C18 C19 -61.2(2) . . . . ?
C20 C17 C18 C19 174.23(16) . . . . ?
C11 C17 C20 C21 156.96(15) . . . . ?
C18 C17 C20 C21 -75.87(19) . . . . ?
C4 N2 C22 C23 92.32(16) . . . . ?
Ca1 N2 C22 C23 -85.65(13) . . . . ?
C4 N2 C22 C27 -91.69(16) . . . . ?
Ca1 N2 C22 C27 90.34(12) . . . . ?
C27 C22 C23 C24 -5.2(2) . . . . ?
N2 C22 C23 C24 170.73(13) . . . . ?
C27 C22 C23 C28 172.62(13) . . . . ?
N2 C22 C23 C28 -11.4(2) . . . . ?
C22 C23 C24 C25 0.4(2) . . . . ?
C28 C23 C24 C25 -177.44(14) . . . . ?
C23 C24 C25 C26 3.6(2) . . . . ?
C24 C25 C26 C27 -2.7(2) . . . . ?
C25 C26 C27 C22 -2.1(2) . . . . ?
C25 C26 C27 C33 174.98(14) . . . . ?
C23 C22 C27 C26 6.0(2) . . . . ?
N2 C22 C27 C26 -169.93(13) . . . . ?
C23 C22 C27 C33 -171.03(13) . . . . ?
N2 C22 C27 C33 13.00(19) . . . . ?
C24 C23 C28 C29 -82.28(17) . . . . ?
C22 C23 C28 C29 99.96(15) . . . . ?
C24 C23 C28 C31 46.29(19) . . . . ?
C22 C23 C28 C31 -131.48(14) . . . . ?
C23 C28 C29 C30 68.89(16) . . . . ?
C31 C28 C29 C30 -59.26(17) . . . . ?
C23 C28 C31 C32 173.20(13) . . . . ?
C29 C28 C31 C32 -58.18(18) . . . . ?
C26 C27 C33 C36 87.83(17) . . . . ?
C22 C27 C33 C36 -95.19(16) . . . . ?
C26 C27 C33 C34 -41.01(19) . . . . ?
C22 C27 C33 C34 135.97(14) . . . . ?
C27 C33 C34 C35 -168.76(14) . . . . ?
C36 C33 C34 C35 62.69(18) . . . . ?
C27 C33 C36 C37 -63.81(17) . . . . ?
C34 C33 C36 C37 63.81(17) . . . . ?
C51 C38 C39 C40 177.20(13) . . . . ?
C43 C38 C39 C40 -1.98(19) . . . . ?
Ca2 C38 C39 C40 60.81(12) . . . . ?
Ca1 C38 C39 C40 -61.56(12) . . . . ?
C51 C38 C39 Ca2 116.39(13) . . . . ?
C43 C38 C39 Ca2 -62.79(10) . . . . ?
Ca1 C38 C39 Ca2 -122.37(4) . . . . ?
C51 C38 C39 Ca1 -121.24(13) . . . . ?
C43 C38 C39 Ca1 59.58(10) . . . . ?
Ca2 C38 C39 Ca1 122.37(4) . . . . ?
C38 C39 C40 C41 0.9(2) . . . . ?
Ca2 C39 C40 C41 61.31(12) . . . . ?
Ca1 C39 C40 C41 -62.00(12) . . . . ?
C38 C39 C40 Ca1 62.95(12) . . . . ?
Ca2 C39 C40 Ca1 123.31(4) . . . . ?
C38 C39 C40 Ca2 -60.36(12) . . . . ?
Ca1 C39 C40 Ca2 -123.31(4) . . . . ?
C39 C40 C41 C42 0.8(2) . . . . ?
Ca1 C40 C41 C42 -61.37(12) . . . . ?
Ca2 C40 C41 C42 61.58(12) . . . . ?
C39 C40 C41 Ca1 62.12(12) . . . . ?
Ca2 C40 C41 Ca1 122.95(4) . . . . ?
C39 C40 C41 Ca2 -60.82(12) . . . . ?
Ca1 C40 C41 Ca2 -122.95(4) . . . . ?
C40 C41 C42 C43 -1.4(2) . . . . ?
Ca1 C41 C42 C43 -63.52(12) . . . . ?
Ca2 C41 C42 C43 60.99(12) . . . . ?
C40 C41 C42 Ca1 62.14(12) . . . . ?
Ca2 C41 C42 Ca1 124.51(4) . . . . ?
C40 C41 C42 Ca2 -62.37(12) . . . . ?
Ca1 C41 C42 Ca2 -124.51(4) . . . . ?
C41 C42 C43 C44 -179.19(13) . . . . ?
Ca1 C42 C43 C44 118.20(13) . . . . ?
Ca2 C42 C43 C44 -118.05(13) . . . . ?
C41 C42 C43 C38 0.29(19) . . . . ?
Ca1 C42 C43 C38 -62.32(10) . . . . ?
Ca2 C42 C43 C38 61.43(10) . . . . ?
C41 C42 C43 Ca2 -61.14(12) . . . . ?
Ca1 C42 C43 Ca2 -123.75(4) . . . . ?
C41 C42 C43 Ca1 62.61(12) . . . . ?
Ca2 C42 C43 Ca1 123.75(4) . . . . ?
C51 C38 C43 C44 1.60(18) . . . . ?
C39 C38 C43 C44 -179.16(12) . . . . ?
Ca2 C38 C43 C44 118.01(12) . . . . ?
Ca1 C38 C43 C44 -120.07(12) . . . . ?
C51 C38 C43 C42 -177.91(12) . . . . ?
C39 C38 C43 C42 1.33(17) . . . . ?
Ca2 C38 C43 C42 -61.50(10) . . . . ?
Ca1 C38 C43 C42 60.42(10) . . . . ?
C51 C38 C43 Ca2 -116.41(12) . . . . ?
C39 C38 C43 Ca2 62.82(10) . . . . ?
Ca1 C38 C43 Ca2 121.92(4) . . . . ?
C51 C38 C43 Ca1 121.67(11) . . . . ?
C39 C38 C43 Ca1 -59.09(10) . . . . ?
Ca2 C38 C43 Ca1 -121.92(4) . . . . ?
C42 C43 C44 C45 177.96(13) . . . . ?
C38 C43 C44 C45 -1.5(2) . . . . ?
Ca2 C43 C44 C45 86.45(15) . . . . ?
Ca1 C43 C44 C45 -92.41(15) . . . . ?
C43 C44 C45 C46 -178.87(13) . . . . ?
C43 C44 C45 C50 0.5(2) . . . . ?
C50 C45 C46 C47 -0.8(2) . . . . ?
C44 C45 C46 C47 178.60(14) . . . . ?
C45 C46 C47 C48 0.3(2) . . . . ?
C46 C47 C48 C49 0.6(2) . . . . ?
C47 C48 C49 C50 -1.0(2) . . . . ?
C48 C49 C50 C45 0.5(2) . . . . ?
C48 C49 C50 C51 -178.92(14) . . . . ?
C46 C45 C50 C49 0.4(2) . . . . ?
C44 C45 C50 C49 -178.99(13) . . . . ?
C46 C45 C50 C51 179.82(13) . . . . ?
C44 C45 C50 C51 0.41(19) . . . . ?
C39 C38 C51 C50 -179.91(13) . . . . ?
C43 C38 C51 C50 -0.7(2) . . . . ?
Ca2 C38 C51 C50 -88.56(15) . . . . ?
Ca1 C38 C51 C50 88.17(15) . . . . ?
C49 C50 C51 C38 179.11(13) . . . . ?
C45 C50 C51 C38 -0.3(2) . . . . ?
C57 N3 C53 C54 176.13(14) . . . . ?
Ca2 N3 C53 C54 -2.1(2) . . . . ?
C57 N3 C53 C52 -3.9(2) . . . . ?
Ca2 N3 C53 C52 177.87(10) . . . . ?
N3 C53 C54 C55 1.9(3) . . . . ?
C52 C53 C54 C55 -178.05(15) . . . . ?
C73 N4 C55 C54 175.00(13) . . . . ?
Ca2 N4 C55 C54 -1.5(2) . . . . ?
C73 N4 C55 C56 -5.1(2) . . . . ?
Ca2 N4 C55 C56 178.38(10) . . . . ?
C53 C54 C55 N4 0.0(3) . . . . ?
C53 C54 C55 C56 -179.91(15) . . . . ?
C53 N3 C57 C62 107.15(15) . . . . ?
Ca2 N3 C57 C62 -74.28(13) . . . . ?
C53 N3 C57 C58 -78.66(17) . . . . ?
Ca2 N3 C57 C58 99.91(12) . . . . ?
C62 C57 C58 C59 0.8(2) . . . . ?
N3 C57 C58 C59 -173.21(13) . . . . ?
C62 C57 C58 C63 177.76(13) . . . . ?
N3 C57 C58 C63 3.69(19) . . . . ?
C57 C58 C59 C60 -0.6(2) . . . . ?
C63 C58 C59 C60 -177.46(14) . . . . ?
C58 C59 C60 C61 -0.4(2) . . . . ?
C59 C60 C61 C62 1.1(2) . . . . ?
C60 C61 C62 C57 -0.8(2) . . . . ?
C60 C61 C62 C68 -178.87(14) . . . . ?
C58 C57 C62 C61 -0.2(2) . . . . ?
N3 C57 C62 C61 173.95(13) . . . . ?
C58 C57 C62 C68 177.89(12) . . . . ?
N3 C57 C62 C68 -7.96(19) . . . . ?
C59 C58 C63 C64 88.69(17) . . . . ?
C57 C58 C63 C64 -88.13(16) . . . . ?
C59 C58 C63 C66 -35.8(2) . . . . ?
C57 C58 C63 C66 147.36(14) . . . . ?
C58 C63 C64 C65 165.57(15) . . . . ?
C66 C63 C64 C65 -68.1(2) . . . . ?
C58 C63 C66 C67 -62.8(2) . . . . ?
C64 C63 C66 C67 173.13(15) . . . . ?
C61 C62 C68 C69 -23.92(19) . . . . ?
C57 C62 C68 C69 158.04(13) . . . . ?
C61 C62 C68 C71 103.13(16) . . . . ?
C57 C62 C68 C71 -74.91(17) . . . . ?
C62 C68 C69 C70 -158.94(14) . . . . ?
C71 C68 C69 C70 73.94(17) . . . . ?
C62 C68 C71 C72 -54.02(19) . . . . ?
C69 C68 C71 C72 73.79(18) . . . . ?
C55 N4 C73 C74 109.55(16) . . . . ?
Ca2 N4 C73 C74 -73.22(14) . . . . ?
C55 N4 C73 C78 -76.40(18) . . . . ?
Ca2 N4 C73 C78 100.83(14) . . . . ?
C78 C73 C74 C75 -0.9(2) . . . . ?
N4 C73 C74 C75 173.14(16) . . . . ?
C78 C73 C74 C79 176.70(15) . . . . ?
N4 C73 C74 C79 -9.3(2) . . . . ?
C73 C74 C75 C76 -0.1(3) . . . . ?
C79 C74 C75 C76 -177.7(2) . . . . ?
C74 C75 C76 C77 1.0(4) . . . . ?
C75 C76 C77 C78 -0.9(4) . . . . ?
C76 C77 C78 C73 -0.1(3) . . . . ?
C76 C77 C78 C84A -171.9(5) . . . . ?
C76 C77 C78 C84B -163.9(12) . . . . ?
C76 C77 C78 C84 170.9(3) . . . . ?
C74 C73 C78 C77 1.0(3) . . . . ?
N4 C73 C78 C77 -172.97(17) . . . . ?
C74 C73 C78 C84A 172.9(6) . . . . ?
N4 C73 C78 C84A -1.1(6) . . . . ?
C74 C73 C78 C84B 165.7(14) . . . . ?
N4 C73 C78 C84B -8.2(14) . . . . ?
C74 C73 C78 C84 -169.2(3) . . . . ?
N4 C73 C78 C84 16.9(4) . . . . ?
C75 C74 C79 C80 -21.4(2) . . . . ?
C73 C74 C79 C80 161.10(14) . . . . ?
C75 C74 C79 C82 104.98(19) . . . . ?
C73 C74 C79 C82 -72.52(19) . . . . ?
C74 C79 C80 C81 -170.17(14) . . . . ?
C82 C79 C80 C81 63.61(18) . . . . ?
C74 C79 C82 C83 -59.7(2) . . . . ?
C80 C79 C82 C83 67.8(2) . . . . ?
C77 C78 C84 C87 -53.1(6) . . . . ?
C73 C78 C84 C87 117.2(5) . . . . ?
C77 C78 C84 C85 71.3(5) . . . . ?
C73 C78 C84 C85 -118.4(4) . . . . ?
C87 C84 C85 C86 -172.1(6) . . . . ?
C78 C84 C85 C86 60.5(7) . . . . ?
C85 C84 C87 C88 67.7(7) . . . . ?
C78 C84 C87 C88 -165.5(5) . . . . ?
C77 C78 C84A C87A -36.2(12) . . . . ?
C73 C78 C84A C87A 152.2(7) . . . . ?
C77 C78 C84A C85A 79.2(9) . . . . ?
C73 C78 C84A C85A -92.5(11) . . . . ?
C78 C84A C85A C86A 168.2(8) . . . . ?
C87A C84A C85A C86A -73.1(11) . . . . ?
C78 C84A C87A C88A -69.6(14) . . . . ?
C85A C84A C87A C88A 175.8(7) . . . . ?
C77 C78 C84B C87B -52(3) . . . . ?
C73 C78 C84B C87B 144(2) . . . . ?
C77 C78 C84B C85B 101(4) . . . . ?
C73 C78 C84B C85B -63(5) . . . . ?
C78 C84B C85B C86B -75(4) . . . . ?
C87B C84B C85B C86B 77(3) . . . . ?
C78 C84B C87B C88A -45(4) . . . . ?
C85B C84B C87B C88A 157(2) . . . . ?
C89 C90 C91 C92 -179.5(4) . . . . ?
C90 C91 C92 C93 -173.3(4) . . . . ?
C91 C92 C93 C94 -177.4(4) . . . . ?
C95 C96 C97 C97 -172.1(18) . . . 5_676 ?
C89A C90A C91A C92A 172.7(18) . . . . ?
C90A C91A C92A C93A -174(2) . . . . ?
C91A C92A C93A C94A 177.6(17) . . . . ?
