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#$Date: 2024-10-06 09:19:50 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/37/7133700.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_7133700
loop_
_publ_author_name
'Hinz, Alexander'
'Winkler, Lucas'
'Sun, Xiaofei'
_publ_section_title
;
 CO reduction by calcium and ytterbium hydride complexes with a bulky
 monodentate carbazolyl ligand.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11291
_journal_page_last               11294
_journal_paper_doi               10.1039/d4cc03714f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C54 H71 Ca N, 2 (C6 H6)'
_chemical_formula_sum            'C66 H83 Ca N'
_chemical_formula_weight         930.41
_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-2018/3
_audit_update_record
;
2022-01-29 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                103.641(4)
_cell_angle_beta                 110.348(5)
_cell_angle_gamma                113.208(4)
_cell_formula_units_Z            2
_cell_length_a                   13.7368(8)
_cell_length_b                   16.0770(8)
_cell_length_c                   16.7076(11)
_cell_measurement_reflns_used    37787
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      64.32
_cell_measurement_theta_min      2.72
_cell_volume                     2866.6(4)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      ' 1455 frames, detector distance = 80 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35762
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.497
_diffrn_reflns_theta_min         2.722
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         13326
_refine_ls_number_restraints     1381
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0971P)²+0.4752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10810
_reflns_number_total             13326
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03714f2.cif
_cod_data_source_block           AH982G
_cod_depositor_comments
'Adding full bibliography for 7133694--7133703.cif.'
_cod_original_cell_volume        2866.6(3)
_cod_database_code               7133700
_shelx_shelxl_version_number     2018/3
_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   0.856
_shelx_estimated_absorpt_t_max   0.883
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
Ca1 Ca 0.43510(3) 0.53941(2) 0.56016(2) 0.03142(10) Uani 0.9516(8) 1 d . . P A 1
Ca1B Ca 0.4677(5) 0.6091(5) 0.5561(4) 0.03142(10) Uani 0.0484(8) 1 d . . P A 2
H H 0.540(2) 0.5893(16) 0.4855(16) 0.054(6) Uiso 1 1 d . . . . .
N1 N 0.56406(10) 0.68461(8) 0.70534(8) 0.0242(2) Uani 1 1 d . . . . .
C1 C 0.65945(11) 0.77426(10) 0.72239(9) 0.0237(3) Uani 1 1 d . . . . .
C2 C 0.65403(12) 0.84168(10) 0.68303(9) 0.0246(3) Uani 1 1 d . . . . .
C3 C 0.76391(12) 0.92466(10) 0.70772(10) 0.0266(3) Uani 1 1 d . . . . .
H3 H 0.760758 0.969364 0.679911 0.032 Uiso 1 1 calc R U . . .
C4 C 0.87892(12) 0.94602(10) 0.77128(10) 0.0282(3) Uani 1 1 d . . . . .
C5 C 0.88289(12) 0.87948(10) 0.81049(10) 0.0275(3) Uani 1 1 d . . . . .
H5 H 0.959115 0.891943 0.854083 0.033 Uiso 1 1 calc R U . . .
C6 C 0.77530(12) 0.79438(10) 0.78608(9) 0.0246(3) Uani 1 1 d . . . . .
C7 C 0.75021(12) 0.71100(10) 0.81064(9) 0.0241(3) Uani 1 1 d . . . . .
C8 C 0.82310(12) 0.68362(10) 0.86528(9) 0.0255(3) Uani 1 1 d . . . . .
H8 H 0.908989 0.727812 0.900574 0.031 Uiso 1 1 calc R U . . .
C9 C 0.77015(12) 0.59113(10) 0.86836(9) 0.0255(3) Uani 1 1 d . . . . .
C10 C 0.64276(12) 0.52893(10) 0.81709(9) 0.0254(3) Uani 1 1 d . . . . .
H10 H 0.606843 0.465652 0.818490 0.030 Uiso 1 1 calc R U . . .
C11 C 0.56611(11) 0.55518(10) 0.76417(9) 0.0235(3) Uani 1 1 d . . . . .
C12 C 0.62075(11) 0.64753(10) 0.75955(9) 0.0229(2) Uani 1 1 d . . . . .
C13 C 0.53749(12) 0.83292(10) 0.62400(10) 0.0252(3) Uani 1 1 d . . . . .
C14 C 0.47024(13) 0.84641(11) 0.66654(10) 0.0281(3) Uani 1 1 d . . . . .
H14 H 0.494520 0.852543 0.729299 0.034 Uiso 1 1 calc R U . . .
C15 C 0.36820(13) 0.85104(11) 0.61875(11) 0.0303(3) Uani 1 1 d . . . . .
C16 C 0.33259(13) 0.83788(11) 0.52530(11) 0.0320(3) Uani 1 1 d . . . . .
H16 H 0.262219 0.839563 0.491471 0.038 Uiso 1 1 calc R U . . .
C17 C 0.39605(13) 0.82235(11) 0.47942(10) 0.0297(3) Uani 1 1 d . . . . .
C18 C 0.49984(12) 0.82106(10) 0.53104(10) 0.0275(3) Uani 1 1 d . . . . .
H18 H 0.545664 0.811912 0.502118 0.033 Uiso 1 1 calc R U . . .
C19 C 0.29735(15) 0.87192(13) 0.66584(13) 0.0385(3) Uani 1 1 d . . . . .
C20 C 0.3595(2) 0.89780(18) 0.77154(15) 0.0541(5) Uani 1 1 d . . . . .
H20A H 0.363370 0.840548 0.779661 0.081 Uiso 1 1 calc R U . . .
H20B H 0.312823 0.913014 0.799125 0.081 Uiso 1 1 calc R U . . .
H20C H 0.442231 0.956389 0.803466 0.081 Uiso 1 1 calc R U . . .
C21 C 0.16939(17) 0.77832(16) 0.61709(16) 0.0522(5) Uani 1 1 d . . . . .
H21A H 0.127304 0.761977 0.549651 0.078 Uiso 1 1 calc R U . . .
H21B H 0.123164 0.791580 0.646322 0.078 Uiso 1 1 calc R U . . .
H21C H 0.176055 0.721698 0.624194 0.078 Uiso 1 1 calc R U . . .
C22 C 0.2868(2) 0.96080(16) 0.65581(17) 0.0529(5) Uani 1 1 d . . . . .
H22A H 0.244926 0.945184 0.588547 0.079 Uiso 1 1 calc R U . . .
H22B H 0.368361 1.020697 0.687402 0.079 Uiso 1 1 calc R U . . .
H22C H 0.240245 0.973326 0.685082 0.079 Uiso 1 1 calc R U . . .
C23 C 0.35371(14) 0.81275(12) 0.37741(11) 0.0376(3) Uani 1 1 d . . . . .
C24 C 0.21796(17) 0.73317(15) 0.31287(13) 0.0502(4) Uani 1 1 d . . . . .
H24A H 0.193140 0.727547 0.248353 0.075 Uiso 1 1 calc R U . . .
H24B H 0.170513 0.752780 0.336399 0.075 Uiso 1 1 calc R U . . .
H24C H 0.203391 0.668291 0.312564 0.075 Uiso 1 1 calc R U . . .
C25 C 0.3701(2) 0.91336(15) 0.37724(14) 0.0553(5) Uani 1 1 d . . . . .
H25A H 0.335526 0.905377 0.311853 0.083 Uiso 1 1 calc R U . . .
H25B H 0.456969 0.964969 0.412601 0.083 Uiso 1 1 calc R U . . .
H25C H 0.328049 0.933597 0.407148 0.083 Uiso 1 1 calc R U . . .
C26 C 0.42623(19) 0.78754(17) 0.33608(13) 0.0515(5) Uani 1 1 d . . . . .
H26A H 0.415531 0.722825 0.333554 0.077 Uiso 1 1 calc R U . . .
H26B H 0.512674 0.839949 0.375980 0.077 Uiso 1 1 calc R U . . .
H26C H 0.397361 0.783559 0.271987 0.077 Uiso 1 1 calc R U . . .
C27 C 0.99809(13) 1.04210(11) 0.80282(12) 0.0354(3) Uani 1 1 d . . . . .
C28 C 0.97577(17) 1.10912(14) 0.75607(15) 0.0504(5) Uani 1 1 d . . . . .
H28A H 0.932956 1.071352 0.687070 0.076 Uiso 1 1 calc R U . . .
H28B H 1.053981 1.168292 0.776701 0.076 Uiso 1 1 calc R U . . .
H28C H 0.926118 1.130497 0.774586 0.076 Uiso 1 1 calc R U . . .
C29 C 1.08174(15) 1.01464(14) 0.77707(14) 0.0463(4) Uani 1 1 d . . . . .
H29A H 1.043450 0.980185 0.708059 0.070 Uiso 1 1 calc R U . . .
H29B H 1.095253 0.970277 0.804927 0.070 Uiso 1 1 calc R U . . .
H29C H 1.159938 1.075905 0.801796 0.070 Uiso 1 1 calc R U . . .
C30 C 1.06168(16) 1.10263(13) 0.91062(13) 0.0467(4) Uani 1 1 d . . . . .
H30A H 1.133581 1.167063 0.930693 0.070 Uiso 1 1 calc R U . . .
H30B H 1.086715 1.064794 0.942400 0.070 Uiso 1 1 calc R U . . .
H30C H 1.005302 1.114624 0.927491 0.070 Uiso 1 1 calc R U . . .
C31 C 0.85182(13) 0.56006(11) 0.92603(10) 0.0305(3) Uani 1 1 d . . . . .
C32 C 0.93410(16) 0.55350(15) 0.88503(13) 0.0443(4) Uani 1 1 d . . . . .
H32A H 0.883594 0.504866 0.818240 0.066 Uiso 1 1 calc R U . . .
H32B H 0.985061 0.531863 0.920328 0.066 Uiso 1 1 calc R U . . .
H32C H 0.986166 0.619570 0.890344 0.066 Uiso 1 1 calc R U . . .
C33 C 0.93142(16) 0.63883(13) 1.02936(11) 0.0412(4) Uani 1 1 d . . . . .
H33A H 0.983527 0.703707 1.032657 0.062 Uiso 1 1 calc R U . . .
H33B H 0.982358 0.618168 1.066306 0.062 Uiso 1 1 calc R U . . .
H33C H 0.879333 0.645028 1.055263 0.062 Uiso 1 1 calc R U . . .
C34 C 0.77805(15) 0.45823(12) 0.92340(13) 0.0418(4) Uani 1 1 d . . . . .
H34A H 0.727599 0.406698 0.857731 0.063 Uiso 1 1 calc R U . . .
H34B H 0.725624 0.461457 0.950023 0.063 Uiso 1 1 calc R U . . .
H34C H 0.833619 0.441239 0.960768 0.063 Uiso 1 1 calc R U . . .
C35 C 0.43177(12) 0.48889(10) 0.72069(9) 0.0234(3) Uani 1 1 d . . . . .
C36 C 0.37281(12) 0.38597(10) 0.66646(10) 0.0264(3) Uani 1 1 d . . . . .
H36 H 0.417391 0.358856 0.650720 0.032 Uiso 1 1 calc R U . . .
C37 C 0.24915(12) 0.32151(10) 0.63459(10) 0.0282(3) Uani 1 1 d . . . . .
C38 C 0.18731(12) 0.36390(11) 0.66019(10) 0.0292(3) Uani 1 1 d . . . . .
H38 H 0.104344 0.321020 0.641381 0.035 Uiso 1 1 calc R U . . .
C39 C 0.24283(12) 0.46752(11) 0.71271(10) 0.0271(3) Uani 1 1 d . . . . .
C40 C 0.36482(12) 0.52924(10) 0.74102(9) 0.0254(3) Uani 1 1 d . . . . .
H40 H 0.403384 0.599824 0.774636 0.030 Uiso 1 1 calc R U . . .
C41 C 0.1879(2) 0.20826(19) 0.57575(18) 0.0385(4) Uani 0.918(3) 1 d D U P B 1
C42 C 0.2086(2) 0.18977(17) 0.49107(19) 0.0673(8) Uani 0.918(3) 1 d D U P B 1
H42A H 0.175835 0.117953 0.457419 0.101 Uiso 0.918(3) 1 calc R U P B 1
H42B H 0.296030 0.227516 0.513050 0.101 Uiso 0.918(3) 1 calc R U P B 1
H42C H 0.167097 0.211952 0.448248 0.101 Uiso 0.918(3) 1 calc R U P B 1
C43 C 0.2438(2) 0.16639(16) 0.6386(2) 0.0673(8) Uani 0.918(3) 1 d D U P B 1
H43A H 0.206334 0.094244 0.601935 0.101 Uiso 0.918(3) 1 calc R U P B 1
H43B H 0.229496 0.177541 0.692592 0.101 Uiso 0.918(3) 1 calc R U P B 1
H43C H 0.331664 0.200493 0.661608 0.101 Uiso 0.918(3) 1 calc R U P B 1
C44 C 0.05107(17) 0.15163(14) 0.53882(19) 0.0544(6) Uani 0.918(3) 1 d D U P B 1
H44A H 0.014106 0.180780 0.502094 0.082 Uiso 0.918(3) 1 calc R U P B 1
H44B H 0.035734 0.156872 0.592335 0.082 Uiso 0.918(3) 1 calc R U P B 1
H44C H 0.015382 0.080832 0.498279 0.082 Uiso 0.918(3) 1 calc R U P B 1
C41B C 0.189(2) 0.2082(19) 0.5854(16) 0.0385(4) Uani 0.082(3) 1 d D U P B 2
C42B C 0.081(2) 0.1746(18) 0.4915(17) 0.063(5) Uani 0.082(3) 1 d D U P B 2
H42D H 0.110044 0.202993 0.452798 0.095 Uiso 0.082(3) 1 calc R U P B 2
H42E H 0.029135 0.197944 0.503153 0.095 Uiso 0.082(3) 1 calc R U P B 2
H42F H 0.034075 0.101140 0.457989 0.095 Uiso 0.082(3) 1 calc R U P B 2
C43B C 0.2731(19) 0.1757(16) 0.5676(18) 0.055(4) Uani 0.082(3) 1 d D U P B 2
H43D H 0.226602 0.102927 0.528975 0.082 Uiso 0.082(3) 1 calc R U P B 2
H43E H 0.339534 0.192975 0.628235 0.082 Uiso 0.082(3) 1 calc R U P B 2
H43F H 0.306965 0.210133 0.534127 0.082 Uiso 0.082(3) 1 calc R U P B 2
C44B C 0.144(2) 0.1565(18) 0.6417(17) 0.065(5) Uani 0.082(3) 1 d D U P B 2
H44D H 0.055339 0.114436 0.606053 0.098 Uiso 0.082(3) 1 calc R U P B 2
H44E H 0.170218 0.207270 0.702740 0.098 Uiso 0.082(3) 1 calc R U P B 2
H44F H 0.178787 0.114484 0.652450 0.098 Uiso 0.082(3) 1 calc R U P B 2
C45 C 0.1847(14) 0.5122(14) 0.7544(10) 0.0368(4) Uani 0.173(8) 1 d D U P C 1
C46 C 0.2218(16) 0.5230(12) 0.8557(10) 0.047(3) Uani 0.173(8) 1 d D U P C 1
H46A H 0.174159 0.543802 0.877910 0.070 Uiso 0.173(8) 1 calc R U P C 1
H46B H 0.308676 0.573750 0.897239 0.070 Uiso 0.173(8) 1 calc R U P C 1
H46C H 0.206421 0.458500 0.856811 0.070 Uiso 0.173(8) 1 calc R U P C 1
C47 C 0.0480(12) 0.4428(13) 0.6970(15) 0.071(4) Uani 0.173(8) 1 d D U P C 1
H47A H 0.018405 0.443390 0.634764 0.107 Uiso 0.173(8) 1 calc R U P C 1
H47B H 0.010318 0.465586 0.730063 0.107 Uiso 0.173(8) 1 calc R U P C 1
H47C H 0.026744 0.374492 0.688964 0.107 Uiso 0.173(8) 1 calc R U P C 1
C48 C 0.219(2) 0.6161(14) 0.7572(15) 0.039(3) Uani 0.173(8) 1 d D U P C 1
H48A H 0.203748 0.612846 0.694406 0.058 Uiso 0.173(8) 1 calc R U P C 1
H48B H 0.304925 0.664239 0.803542 0.058 Uiso 0.173(8) 1 calc R U P C 1
H48C H 0.168863 0.637709 0.775266 0.058 Uiso 0.173(8) 1 calc R U P C 1
C45B C 0.1703(3) 0.5088(3) 0.7426(2) 0.0368(4) Uani 0.827(8) 1 d D U P C 2
C46B C 0.1574(5) 0.4782(4) 0.8200(3) 0.0689(11) Uani 0.827(8) 1 d D U P C 2
H46D H 0.117180 0.507182 0.844438 0.103 Uiso 0.827(8) 1 calc R U P C 2
H46E H 0.238336 0.502866 0.871641 0.103 Uiso 0.827(8) 1 calc R U P C 2
H46F H 0.108599 0.404830 0.793615 0.103 Uiso 0.827(8) 1 calc R U P C 2
C47B C 0.0430(2) 0.4648(2) 0.6619(2) 0.0470(7) Uani 0.827(8) 1 d D U P C 2
H47D H 0.048624 0.484208 0.611625 0.070 Uiso 0.827(8) 1 calc R U P C 2
H47E H -0.000544 0.490302 0.685438 0.070 Uiso 0.827(8) 1 calc R U P C 2
H47F H -0.001255 0.391422 0.636760 0.070 Uiso 0.827(8) 1 calc R U P C 2
C48B C 0.2374(4) 0.6232(3) 0.7815(4) 0.0616(13) Uani 0.827(8) 1 d D U P C 2
H48D H 0.260422 0.643455 0.736891 0.092 Uiso 0.827(8) 1 calc R U P C 2
H48E H 0.310804 0.652978 0.842610 0.092 Uiso 0.827(8) 1 calc R U P C 2
H48F H 0.184030 0.646354 0.790090 0.092 Uiso 0.827(8) 1 calc R U P C 2
C49 C 0.19321(16) 0.50942(17) 0.50384(13) 0.0494(5) Uani 1 1 d . . . . .
H49 H 0.175406 0.527093 0.553104 0.059 Uiso 1 1 calc R U . A 1
C50 C 0.16142(17) 0.41066(16) 0.45846(15) 0.0535(5) Uani 1 1 d . . . . .
H50 H 0.122500 0.361091 0.476551 0.064 Uiso 1 1 calc R U . A 1
C51 C 0.18776(18) 0.38589(15) 0.38603(14) 0.0524(5) Uani 1 1 d . . . . .
H51 H 0.166913 0.318980 0.354352 0.063 Uiso 1 1 calc R U . A 1
C52 C 0.24343(17) 0.45774(15) 0.36072(12) 0.0452(4) Uani 1 1 d . . . . .
H52 H 0.260697 0.440512 0.311032 0.054 Uiso 1 1 calc R U . A 1
C53 C 0.27492(17) 0.55531(15) 0.40669(13) 0.0453(4) Uani 1 1 d . . . . .
H53 H 0.314216 0.604806 0.388681 0.054 Uiso 1 1 calc R U . A 1
C54 C 0.24992(17) 0.58151(15) 0.47831(13) 0.0477(4) Uani 1 1 d . . . . .
H54 H 0.271644 0.648740 0.509786 0.057 Uiso 1 1 calc R U . A 1
C55 C 0.7394(3) 1.0879(2) 0.87659(15) 0.0592(9) Uani 0.691(6) 1 d G U P D 1
H55 H 0.729645 1.065637 0.814821 0.071 Uiso 0.691(6) 1 calc R U P D 1
C56 C 0.7550(3) 1.03425(19) 0.92915(18) 0.0552(8) Uani 0.691(6) 1 d G U P D 1
H56 H 0.755890 0.975369 0.903309 0.066 Uiso 0.691(6) 1 calc R U P D 1
C57 C 0.7693(4) 1.0668(2) 1.01952(17) 0.0770(11) Uani 0.691(6) 1 d G U P D 1
H57 H 0.779986 1.030140 1.055449 0.092 Uiso 0.691(6) 1 calc R U P D 1
C58 C 0.7681(4) 1.1529(2) 1.05733(18) 0.0806(11) Uani 0.691(6) 1 d G U P D 1
H58 H 0.777837 1.175179 1.119101 0.097 Uiso 0.691(6) 1 calc R U P D 1
C59 C 0.7525(3) 1.2066(2) 1.0048(2) 0.0680(10) Uani 0.691(6) 1 d G U P D 1
H59 H 0.751592 1.265449 1.030614 0.082 Uiso 0.691(6) 1 calc R U P D 1
C60 C 0.7382(3) 1.1740(2) 0.91440(19) 0.0586(9) Uani 0.691(6) 1 d G U P D 1
H60 H 0.727496 1.210680 0.878474 0.070 Uiso 0.691(6) 1 calc R U P D 1
C55B C 0.7571(8) 1.0715(7) 0.8954(6) 0.068(2) Uani 0.309(6) 1 d G U P D 2
H55B H 0.779841 1.051515 0.850128 0.082 Uiso 0.309(6) 1 calc R U P D 2
C56B C 0.7293(8) 1.0142(6) 0.9437(6) 0.087(2) Uani 0.309(6) 1 d G U P D 2
H56B H 0.733088 0.955138 0.931461 0.105 Uiso 0.309(6) 1 calc R U P D 2
C57B C 0.6959(9) 1.0435(6) 1.0099(5) 0.091(2) Uani 0.309(6) 1 d G U P D 2
H57B H 0.676964 1.004354 1.042967 0.109 Uiso 0.309(6) 1 calc R U P D 2
C58B C 0.6904(9) 1.1300(6) 1.0279(5) 0.0763(19) Uani 0.309(6) 1 d G U P D 2
H58B H 0.667594 1.149947 1.073142 0.092 Uiso 0.309(6) 1 calc R U P D 2
C59B C 0.7182(8) 1.1872(5) 0.9796(6) 0.074(2) Uani 0.309(6) 1 d G U P D 2
H59B H 0.714346 1.246324 0.991809 0.089 Uiso 0.309(6) 1 calc R U P D 2
C60B C 0.7515(8) 1.1580(7) 0.9133(5) 0.075(2) Uani 0.309(6) 1 d G U P D 2
H60B H 0.770470 1.197111 0.880303 0.090 Uiso 0.309(6) 1 calc R U P D 2
C61 C 0.5468(5) 0.7985(4) 1.0392(5) 0.0843(18) Uani 0.395(3) 1 d G U P E 1
H61 H 0.529154 0.849155 1.034258 0.101 Uiso 0.395(3) 1 calc R U P E 1
C62 C 0.5894(6) 0.7633(6) 0.9831(4) 0.0770(17) Uani 0.395(3) 1 d G U P E 1
H62 H 0.600892 0.789955 0.939876 0.092 Uiso 0.395(3) 1 calc R U P E 1
C63 C 0.6153(6) 0.6892(6) 0.9904(5) 0.083(2) Uani 0.395(3) 1 d G U P E 1
H63 H 0.644413 0.665190 0.952074 0.099 Uiso 0.395(3) 1 calc R U P E 1
C64 C 0.5985(6) 0.6503(5) 1.0537(5) 0.0868(18) Uani 0.395(3) 1 d G U P E 1
H64 H 0.616196 0.599625 1.058654 0.104 Uiso 0.395(3) 1 calc R U P E 1
C65 C 0.5559(6) 0.6854(6) 1.1098(4) 0.090(2) Uani 0.395(3) 1 d G U P E 1
H65 H 0.544459 0.658824 1.153036 0.108 Uiso 0.395(3) 1 calc R U P E 1
C66 C 0.5301(6) 0.7596(6) 1.1025(4) 0.0858(19) Uani 0.395(3) 1 d G U P E 1
H66 H 0.500937 0.783589 1.140840 0.103 Uiso 0.395(3) 1 calc R U P E 1
C61B C 0.5613(8) 0.8362(7) 0.9983(6) 0.085(2) Uani 0.229(3) 1 d G U P F 2
H61B H 0.557163 0.886349 0.978994 0.102 Uiso 0.229(3) 1 calc R U P F 2
C62B C 0.5993(10) 0.7777(9) 0.9585(7) 0.086(2) Uani 0.229(3) 1 d G U P F 2
H62B H 0.621218 0.787932 0.912055 0.104 Uiso 0.229(3) 1 calc R U P F 2
C63B C 0.6054(10) 0.7044(8) 0.9867(8) 0.082(2) Uani 0.229(3) 1 d G U P F 2
H63B H 0.631379 0.664410 0.959499 0.099 Uiso 0.229(3) 1 calc R U P F 2
C64B C 0.5734(10) 0.6895(7) 1.0546(7) 0.087(2) Uani 0.229(3) 1 d G U P F 2
H64B H 0.577485 0.639303 1.073884 0.105 Uiso 0.229(3) 1 calc R U P F 2
C65B C 0.5353(10) 0.7479(8) 1.0944(6) 0.085(2) Uani 0.229(3) 1 d G U P F 2
H65B H 0.513430 0.737719 1.140825 0.102 Uiso 0.229(3) 1 calc R U P F 2
C66B C 0.5293(9) 0.8213(8) 1.0662(7) 0.082(2) Uani 0.229(3) 1 d G U P F 2
H66B H 0.503268 0.861242 1.093381 0.098 Uiso 0.229(3) 1 calc R U P F 2
C61C C 0.5702(6) 0.7733(5) 1.0116(5) 0.0889(19) Uani 0.376(3) 1 d G U P G 3
H61C H 0.569011 0.817605 0.982982 0.107 Uiso 0.376(3) 1 calc R U P G 3
C62C C 0.6054(6) 0.7065(6) 0.9840(4) 0.0793(19) Uani 0.376(3) 1 d G U P G 3
H62C H 0.628407 0.705207 0.936471 0.095 Uiso 0.376(3) 1 calc R U P G 3
C63C C 0.6071(6) 0.6416(5) 1.0259(5) 0.0763(18) Uani 0.376(3) 1 d G U P G 3
H63C H 0.631219 0.595958 1.007048 0.092 Uiso 0.376(3) 1 calc R U P G 3
C64C C 0.5735(6) 0.6435(5) 1.0955(4) 0.0849(19) Uani 0.376(3) 1 d G U P G 3
H64C H 0.574635 0.599106 1.124137 0.102 Uiso 0.376(3) 1 calc R U P G 3
C65C C 0.5382(6) 0.7102(6) 1.1231(4) 0.0829(19) Uani 0.376(3) 1 d G U P G 3
H65C H 0.515237 0.711503 1.170649 0.100 Uiso 0.376(3) 1 calc R U P G 3
C66C C 0.5365(6) 0.7751(5) 1.0812(5) 0.085(2) Uani 0.376(3) 1 d G U P G 3
H66C H 0.512425 0.820754 1.100073 0.102 Uiso 0.376(3) 1 calc R U P G 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3953 1.0257 '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
N1 Ca1 C54 98.73(5) . . ?
N1 Ca1 C53 115.97(5) . . ?
C54 Ca1 C53 27.70(6) . . ?
N1 Ca1 C12 27.95(4) . . ?
C54 Ca1 C12 123.65(5) . . ?
C53 Ca1 C12 143.89(5) . . ?
N1 Ca1 C49 104.54(5) . . ?
C54 Ca1 C49 27.48(6) . . ?
C53 Ca1 C49 48.24(6) . . ?
C12 Ca1 C49 119.91(5) . . ?
N1 Ca1 C52 143.13(5) . . ?
C54 Ca1 C52 48.33(5) . . ?
C53 Ca1 C52 27.17(5) . . ?
C12 Ca1 C52 171.05(5) . . ?
C49 Ca1 C52 55.54(5) . . ?
N1 Ca1 C35 69.11(4) . . ?
C54 Ca1 C35 112.30(5) . . ?
C53 Ca1 C35 137.22(5) . . ?
C12 Ca1 C35 51.13(4) . . ?
C49 Ca1 C35 88.97(5) . . ?
C52 Ca1 C35 132.55(5) . . ?
N1 Ca1 C50 128.04(6) . . ?
C54 Ca1 C50 48.31(6) . . ?
C53 Ca1 C50 55.78(5) . . ?
C12 Ca1 C50 133.19(5) . . ?
C49 Ca1 C50 27.13(6) . . ?
C52 Ca1 C50 46.97(6) . . ?
C35 Ca1 C50 86.70(5) . . ?
N1 Ca1 C51 151.95(5) . . ?
C54 Ca1 C51 55.96(6) . . ?
C53 Ca1 C51 47.34(5) . . ?
C12 Ca1 C51 157.74(5) . . ?
C49 Ca1 C51 47.49(6) . . ?
C52 Ca1 C51 26.16(6) . . ?
C35 Ca1 C51 106.95(5) . . ?
C50 Ca1 C51 26.65(6) . . ?
N1 Ca1 C11 51.86(4) . . ?
C54 Ca1 C11 130.89(5) . . ?
C53 Ca1 C11 158.54(5) . . ?
C12 Ca1 C11 26.58(3) . . ?
C49 Ca1 C11 113.55(5) . . ?
C52 Ca1 C11 159.54(5) . . ?
C35 Ca1 C11 27.98(3) . . ?
C50 Ca1 C11 114.68(5) . . ?
C51 Ca1 C11 133.38(5) . . ?
N1 Ca1 Ca1 118.39(3) . 2_666 ?
C54 Ca1 Ca1 123.26(4) . 2_666 ?
C53 Ca1 Ca1 95.57(4) . 2_666 ?
C12 Ca1 Ca1 105.96(3) . 2_666 ?
C49 Ca1 Ca1 134.02(4) . 2_666 ?
C52 Ca1 Ca1 79.44(4) . 2_666 ?
C35 Ca1 Ca1 120.11(3) . 2_666 ?
C50 Ca1 Ca1 113.55(5) . 2_666 ?
C51 Ca1 Ca1 88.11(5) . 2_666 ?
C11 Ca1 Ca1 105.84(3) . 2_666 ?
N1 Ca1 H 97.6(6) . . ?
C54 Ca1 H 98.6(6) . . ?
C53 Ca1 H 75.1(6) . . ?
C12 Ca1 H 103.7(6) . . ?
C49 Ca1 H 123.3(6) . . ?
C52 Ca1 H 75.7(6) . . ?
C35 Ca1 H 147.6(6) . . ?
C50 Ca1 H 122.6(6) . . ?
C51 Ca1 H 98.1(6) . . ?
C11 Ca1 H 121.1(6) . . ?
Ca1 Ca1 H 39.5(6) 2_666 . ?
N1 Ca1B C53 144.3(3) . . ?
N1 Ca1B C54 114.1(3) . . ?
C53 Ca1B C54 30.79(9) . . ?
N1 Ca1B C1 29.49(9) . . ?
C53 Ca1B C1 141.8(3) . . ?
C54 Ca1B C1 122.7(2) . . ?
N1 Ca1B C12 22.79(9) . . ?
C53 Ca1B C12 156.8(3) . . ?
C54 Ca1B C12 127.4(2) . . ?
C1 Ca1B C12 43.80(9) . . ?
N1 Ca1B C52 155.4(3) . . ?
C53 Ca1B C52 26.45(8) . . ?
C54 Ca1B C52 48.99(11) . . ?
C1 Ca1B C52 168.0(3) . . ?
C12 Ca1B C52 146.8(2) . . ?
N1 Ca1B C13 69.24(17) . . ?
C53 Ca1B C13 91.2(2) . . ?
C54 Ca1B C13 80.77(17) . . ?
C1 Ca1B C13 50.72(11) . . ?
C12 Ca1B C13 90.80(16) . . ?
C52 Ca1B C13 117.3(2) . . ?
N1 Ca1B C49 104.1(2) . . ?
C53 Ca1B C49 47.85(12) . . ?
C54 Ca1B C49 25.61(8) . . ?
C1 Ca1B C49 125.0(2) . . ?
C12 Ca1B C49 109.06(19) . . ?
C52 Ca1B C49 52.53(11) . . ?
C13 Ca1B C49 98.63(18) . . ?
N1 Ca1B C2 52.69(14) . . ?
C53 Ca1B C2 117.4(2) . . ?
C54 Ca1B C2 107.5(2) . . ?
C1 Ca1B C2 26.42(7) . . ?
C12 Ca1B C2 70.07(13) . . ?
C52 Ca1B C2 142.0(2) . . ?
C13 Ca1B C2 27.40(6) . . ?
C49 Ca1B C2 121.6(2) . . ?
N1 Ca1B Ca1B 114.8(3) . 2_666 ?
C53 Ca1B Ca1B 97.6(2) . 2_666 ?
C54 Ca1B Ca1B 120.4(3) . 2_666 ?
C1 Ca1B Ca1B 116.8(2) . 2_666 ?
C12 Ca1B Ca1B 92.6(2) . 2_666 ?
C52 Ca1B Ca1B 72.88(17) . 2_666 ?
C13 Ca1B Ca1B 148.6(3) . 2_666 ?
C49 Ca1B Ca1B 109.6(2) . 2_666 ?
C2 Ca1B Ca1B 128.7(3) . 2_666 ?
N1 Ca1B H 123.1(8) . . ?
C53 Ca1B H 90.7(7) . . ?
C54 Ca1B H 121.4(7) . . ?
C1 Ca1B H 103.1(7) . . ?
C12 Ca1B H 110.7(7) . . ?
C52 Ca1B H 79.0(7) . . ?
C13 Ca1B H 107.6(7) . . ?
C49 Ca1B H 131.4(8) . . ?
C2 Ca1B H 97.7(7) . . ?
Ca1B Ca1B H 42.6(7) 2_666 . ?
C12 N1 C1 104.24(10) . . ?
C12 N1 Ca1B 121.0(2) . . ?
C1 N1 Ca1B 102.2(2) . . ?
C12 N1 Ca1 99.05(8) . . ?
C1 N1 Ca1 125.51(9) . . ?
N1 C1 C2 128.50(12) . . ?
N1 C1 C6 112.52(11) . . ?
C2 C1 C6 118.94(12) . . ?
N1 C1 Ca1B 48.31(15) . . ?
C2 C1 Ca1B 92.73(16) . . ?
C6 C1 Ca1B 131.74(16) . . ?
C3 C2 C1 117.74(12) . . ?
C3 C2 C13 119.23(12) . . ?
C1 C2 C13 122.79(12) . . ?
C3 C2 Ca1B 145.80(14) . . ?
C1 C2 Ca1B 60.86(14) . . ?
C13 C2 Ca1B 75.01(14) . . ?
C2 C3 C4 123.91(13) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
C5 C4 C3 117.72(13) . . ?
C5 C4 C27 119.43(13) . . ?
C3 C4 C27 122.75(13) . . ?
C4 C5 C6 120.22(13) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.43(12) . . ?
C5 C6 C7 133.13(12) . . ?
C1 C6 C7 105.41(11) . . ?
C8 C7 C12 121.09(12) . . ?
C8 C7 C6 133.81(12) . . ?
C12 C7 C6 105.01(11) . . ?
C7 C8 C9 120.05(12) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 118.31(12) . . ?
C8 C9 C31 119.57(12) . . ?
C10 C9 C31 122.11(12) . . ?
C11 C10 C9 123.43(13) . . ?
C11 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C10 C11 C12 117.72(12) . . ?
C10 C11 C35 119.27(12) . . ?
C12 C11 C35 122.88(11) . . ?
C10 C11 Ca1 142.49(9) . . ?
C12 C11 Ca1 67.54(7) . . ?
C35 C11 Ca1 70.23(7) . . ?
N1 C12 C11 127.72(12) . . ?
N1 C12 C7 112.82(11) . . ?
C11 C12 C7 119.34(12) . . ?
N1 C12 Ca1 53.00(6) . . ?
C11 C12 Ca1 85.88(8) . . ?
C7 C12 Ca1 135.02(9) . . ?
N1 C12 Ca1B 36.22(13) . . ?
C11 C12 Ca1B 105.99(15) . . ?
C7 C12 Ca1B 122.15(15) . . ?
C18 C13 C14 119.34(12) . . ?
C18 C13 C2 122.05(12) . . ?
C14 C13 C2 118.35(12) . . ?
C18 C13 Ca1B 89.39(14) . . ?
C14 C13 Ca1B 108.67(15) . . ?
C2 C13 Ca1B 77.59(13) . . ?
C15 C14 C13 121.26(13) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 117.70(13) . . ?
C14 C15 C19 122.24(14) . . ?
C16 C15 C19 120.05(13) . . ?
C15 C16 C17 122.86(13) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C18 C17 C16 117.42(13) . . ?
C18 C17 C23 122.89(13) . . ?
C16 C17 C23 119.62(13) . . ?
C13 C18 C17 121.38(13) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C15 C19 C20 112.33(13) . . ?
C15 C19 C22 109.61(14) . . ?
C20 C19 C22 107.92(16) . . ?
C15 C19 C21 109.09(14) . . ?
C20 C19 C21 108.42(16) . . ?
C22 C19 C21 109.43(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C24 109.51(15) . . ?
C26 C23 C17 112.37(13) . . ?
C24 C23 C17 110.72(14) . . ?
C26 C23 C25 107.68(16) . . ?
C24 C23 C25 106.97(15) . . ?
C17 C23 C25 109.40(13) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 108.29(15) . . ?
C29 C27 C30 109.62(14) . . ?
C28 C27 C30 107.99(15) . . ?
C29 C27 C4 109.90(13) . . ?
C28 C27 C4 112.24(13) . . ?
C30 C27 C4 108.76(13) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C33 108.46(13) . . ?
C34 C31 C9 112.21(12) . . ?
C33 C31 C9 109.62(12) . . ?
C34 C31 C32 108.52(14) . . ?
C33 C31 C32 109.11(14) . . ?
C9 C31 C32 108.87(12) . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 119.16(12) . . ?
C36 C35 C11 121.19(12) . . ?
C40 C35 C11 119.43(12) . . ?
C36 C35 Ca1 93.79(8) . . ?
C40 C35 Ca1 99.07(8) . . ?
C11 C35 Ca1 81.79(7) . . ?
C35 C36 C37 121.48(12) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C36 117.56(13) . . ?
C38 C37 C41B 121.0(8) . . ?
C36 C37 C41B 121.0(8) . . ?
C38 C37 C41 122.60(14) . . ?
C36 C37 C41 119.82(14) . . ?
C37 C38 C39 122.56(13) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C40 C39 C38 118.11(12) . . ?
C40 C39 C45 118.0(6) . . ?
C38 C39 C45 123.0(6) . . ?
C40 C39 C45B 122.05(17) . . ?
C38 C39 C45B 119.73(17) . . ?
C39 C40 C35 121.01(13) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
C42 C41 C44 108.1(2) . . ?
C42 C41 C43 109.6(2) . . ?
C44 C41 C43 108.2(2) . . ?
C42 C41 C37 110.11(19) . . ?
C44 C41 C37 112.50(18) . . ?
C43 C41 C37 108.39(19) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42B C41B C37 105.0(15) . . ?
C42B C41B C43B 109.7(14) . . ?
C37 C41B C43B 113.5(15) . . ?
C42B C41B C44B 109.2(14) . . ?
C37 C41B C44B 112.1(16) . . ?
C43B C41B C44B 107.2(14) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C39 C45 C47 109.2(12) . . ?
C39 C45 C48 112.3(15) . . ?
C47 C45 C48 109.4(12) . . ?
C39 C45 C46 111.4(12) . . ?
C47 C45 C46 106.7(11) . . ?
C48 C45 C46 107.7(11) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47B C45B C48B 108.7(3) . . ?
C47B C45B C46B 107.8(3) . . ?
C48B C45B C46B 109.5(3) . . ?
C47B C45B C39 112.8(3) . . ?
C48B C45B C39 111.2(3) . . ?
C46B C45B C39 106.7(3) . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45B C47B H47D 109.5 . . ?
C45B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45B C48B H48D 109.5 . . ?
C45B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C45B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C54 C49 C50 120.88(18) . . ?
C54 C49 Ca1 73.91(10) . . ?
C50 C49 Ca1 80.24(11) . . ?
C54 C49 Ca1B 55.28(16) . . ?
C50 C49 Ca1B 96.28(16) . . ?
C54 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
Ca1 C49 H49 116.9 . . ?
C49 C50 C51 118.83(18) . . ?
C49 C50 Ca1 72.64(10) . . ?
C51 C50 Ca1 77.72(11) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 H50 120.6 . . ?
Ca1 C50 H50 120.1 . . ?
C52 C51 C50 119.94(18) . . ?
C52 C51 Ca1 74.47(11) . . ?
C50 C51 Ca1 75.62(11) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
Ca1 C51 H51 121.0 . . ?
C51 C52 C53 120.53(18) . . ?
C51 C52 Ca1 79.37(11) . . ?
C53 C52 Ca1 72.56(10) . . ?
C51 C52 Ca1B 98.09(17) . . ?
C53 C52 Ca1B 55.89(15) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
Ca1 C52 H52 119.2 . . ?
C54 C53 C52 120.57(18) . . ?
C54 C53 Ca1B 76.48(17) . . ?
C52 C53 Ca1B 97.66(18) . . ?
C54 C53 Ca1 75.18(10) . . ?
C52 C53 Ca1 80.27(10) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
Ca1 C53 H53 115.4 . . ?
C49 C54 C53 119.25(18) . . ?
C49 C54 Ca1B 99.12(19) . . ?
C53 C54 Ca1B 72.74(17) . . ?
C49 C54 Ca1 78.61(11) . . ?
C53 C54 Ca1 77.12(11) . . ?
C49 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
Ca1 C54 H54 114.6 . . ?
C56 C55 C60 120.0 . . ?
C56 C55 H55 120.0 . . ?
C60 C55 H55 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C56B C55B C60B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C60B C55B H55B 120.0 . . ?
C55B C56B C57B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C57B C58B C59B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C60B C59B C58B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C58B C59B H59B 120.0 . . ?
C59B C60B C55B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C55B C60B H60B 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 H61 120.0 . . ?
C66 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C62B C61B C66B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C66B C61B H61B 120.0 . . ?
C63B C62B C61B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C63B C64B C65B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C66B C65B C64B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C65B C66B C61B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C61B C66B H66B 120.0 . . ?
C62C C61C C66C 120.0 . . ?
C62C C61C H61C 120.0 . . ?
C66C C61C H61C 120.0 . . ?
C61C C62C C63C 120.0 . . ?
C61C C62C H62C 120.0 . . ?
C63C C62C H62C 120.0 . . ?
C64C C63C C62C 120.0 . . ?
C64C C63C H63C 120.0 . . ?
C62C C63C H63C 120.0 . . ?
C63C C64C C65C 120.0 . . ?
C63C C64C H64C 120.0 . . ?
C65C C64C H64C 120.0 . . ?
C66C C65C C64C 120.0 . . ?
C66C C65C H65C 120.0 . . ?
C64C C65C H65C 120.0 . . ?
C65C C66C C61C 120.0 . . ?
C65C C66C H66C 120.0 . . ?
C61C C66C H66C 120.0 . . ?
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 N1 2.3564(12) . ?
Ca1 C54 2.8588(18) . ?
Ca1 C53 2.8827(18) . ?
Ca1 C12 2.9137(13) . ?
Ca1 C49 2.9167(18) . ?
Ca1 C52 2.9782(17) . ?
Ca1 C35 2.9899(13) . ?
Ca1 C50 3.0117(19) . ?
Ca1 C51 3.0380(19) . ?
Ca1 C11 3.1446(14) . ?
Ca1 Ca1 3.4495(6) 2_666 ?
Ca1 H 2.26(2) . ?
Ca1B N1 2.110(6) . ?
Ca1B C53 2.564(6) . ?
Ca1B C54 2.611(6) . ?
Ca1B C1 2.761(6) . ?
Ca1B C12 3.060(6) . ?
Ca1B C52 3.070(6) . ?
Ca1B C13 3.123(7) . ?
Ca1B C49 3.136(6) . ?
Ca1B C2 3.158(6) . ?
Ca1B Ca1B 4.137(12) 2_666 ?
Ca1B H 1.84(2) . ?
N1 C12 1.3828(17) . ?
N1 C1 1.3906(17) . ?
C1 C2 1.4065(19) . ?
C1 C6 1.4226(18) . ?
C2 C3 1.3959(19) . ?
C2 C13 1.4881(18) . ?
C3 C4 1.4054(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(2) . ?
C4 C27 1.538(2) . ?
C5 C6 1.3951(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.4414(18) . ?
C7 C8 1.3896(18) . ?
C7 C12 1.4267(17) . ?
C8 C9 1.3972(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.4037(18) . ?
C9 C31 1.5342(18) . ?
C10 C11 1.3954(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.4107(18) . ?
C11 C35 1.4905(17) . ?
C13 C18 1.393(2) . ?
C13 C14 1.3954(19) . ?
C14 C15 1.393(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(2) . ?
C15 C19 1.531(2) . ?
C16 C17 1.399(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.3976(19) . ?
C17 C23 1.544(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.532(3) . ?
C19 C22 1.533(2) . ?
C19 C21 1.536(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
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 C26 1.516(3) . ?
C23 C24 1.532(2) . ?
C23 C25 1.544(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.534(2) . ?
C27 C28 1.535(2) . ?
C27 C30 1.537(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.529(2) . ?
C31 C33 1.531(2) . ?
C31 C32 1.535(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.3932(19) . ?
C35 C40 1.4019(18) . ?
C36 C37 1.4023(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(2) . ?
C37 C41B 1.52(2) . ?
C37 C41 1.537(3) . ?
C38 C39 1.404(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.3905(19) . ?
C39 C45 1.50(2) . ?
C39 C45B 1.547(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.522(4) . ?
C41 C44 1.524(3) . ?
C41 C43 1.525(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C41B C42B 1.521(11) . ?
C41B C43B 1.524(10) . ?
C41B C44B 1.525(10) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45 C47 1.510(9) . ?
C45 C48 1.531(9) . ?
C45 C46 1.531(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C45B C47B 1.520(3) . ?
C45B C48B 1.528(3) . ?
C45B C46B 1.529(4) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49 C54 1.373(3) . ?
C49 C50 1.393(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.363(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.380(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.374(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C55B C56B 1.3900 . ?
C55B C60B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B C57B 1.3900 . ?
C56B H56B 0.9500 . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B C59B 1.3900 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.3900 . ?
C59B H59B 0.9500 . ?
C60B H60B 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C61B C62B 1.3900 . ?
C61B C66B 1.3900 . ?
C61B H61B 0.9500 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9500 . ?
C63B C64B 1.3900 . ?
C63B H63B 0.9500 . ?
C64B C65B 1.3900 . ?
C64B H64B 0.9500 . ?
C65B C66B 1.3900 . ?
C65B H65B 0.9500 . ?
C66B H66B 0.9500 . ?
C61C C62C 1.3900 . ?
C61C C66C 1.3900 . ?
C61C H61C 0.9500 . ?
C62C C63C 1.3900 . ?
C62C H62C 0.9500 . ?
C63C C64C 1.3900 . ?
C63C H63C 0.9500 . ?
C64C C65C 1.3900 . ?
C64C H64C 0.9500 . ?
C65C C66C 1.3900 . ?
C65C H65C 0.9500 . ?
C66C H66C 0.9500 . ?
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
C12 N1 C1 C2 177.92(13) . . . . ?
Ca1B N1 C1 C2 51.2(2) . . . . ?
Ca1 N1 C1 C2 65.57(17) . . . . ?
C12 N1 C1 C6 0.18(15) . . . . ?
Ca1B N1 C1 C6 -126.6(2) . . . . ?
Ca1 N1 C1 C6 -112.18(11) . . . . ?
C12 N1 C1 Ca1B 126.7(2) . . . . ?
N1 C1 C2 C3 -176.58(13) . . . . ?
C6 C1 C2 C3 1.03(19) . . . . ?
Ca1B C1 C2 C3 -140.96(16) . . . . ?
N1 C1 C2 C13 9.0(2) . . . . ?
C6 C1 C2 C13 -173.35(12) . . . . ?
Ca1B C1 C2 C13 44.65(18) . . . . ?
N1 C1 C2 Ca1B -35.62(17) . . . . ?
C6 C1 C2 Ca1B 141.99(18) . . . . ?
C1 C2 C3 C4 -1.8(2) . . . . ?
C13 C2 C3 C4 172.83(13) . . . . ?
Ca1B C2 C3 C4 -79.9(3) . . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
C2 C3 C4 C27 -175.36(13) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C27 C4 C5 C6 176.97(13) . . . . ?
C4 C5 C6 C1 -1.2(2) . . . . ?
C4 C5 C6 C7 176.71(14) . . . . ?
N1 C1 C6 C5 178.35(12) . . . . ?
C2 C1 C6 C5 0.4(2) . . . . ?
Ca1B C1 C6 C5 124.9(2) . . . . ?
N1 C1 C6 C7 -0.04(15) . . . . ?
C2 C1 C6 C7 -178.02(12) . . . . ?
Ca1B C1 C6 C7 -53.5(2) . . . . ?
C5 C6 C7 C8 -1.8(3) . . . . ?
C1 C6 C7 C8 176.31(15) . . . . ?
C5 C6 C7 C12 -178.23(15) . . . . ?
C1 C6 C7 C12 -0.12(14) . . . . ?
C12 C7 C8 C9 2.2(2) . . . . ?
C6 C7 C8 C9 -173.81(14) . . . . ?
C7 C8 C9 C10 -1.5(2) . . . . ?
C7 C8 C9 C31 177.77(12) . . . . ?
C8 C9 C10 C11 -0.9(2) . . . . ?
C31 C9 C10 C11 179.87(13) . . . . ?
C9 C10 C11 C12 2.5(2) . . . . ?
C9 C10 C11 C35 -173.50(12) . . . . ?
C9 C10 C11 Ca1 91.14(18) . . . . ?
C1 N1 C12 C11 -176.18(13) . . . . ?
Ca1B N1 C12 C11 -62.2(3) . . . . ?
Ca1 N1 C12 C11 -45.85(15) . . . . ?
C1 N1 C12 C7 -0.26(15) . . . . ?
Ca1B N1 C12 C7 113.7(2) . . . . ?
Ca1 N1 C12 C7 130.07(10) . . . . ?
C1 N1 C12 Ca1 -130.33(10) . . . . ?
C1 N1 C12 Ca1B -114.0(2) . . . . ?
C10 C11 C12 N1 173.87(13) . . . . ?
C35 C11 C12 N1 -10.3(2) . . . . ?
Ca1 C11 C12 N1 35.07(12) . . . . ?
C10 C11 C12 C7 -1.82(19) . . . . ?
C35 C11 C12 C7 174.05(12) . . . . ?
Ca1 C11 C12 C7 -140.62(12) . . . . ?
C10 C11 C12 Ca1 138.81(11) . . . . ?
C35 C11 C12 Ca1 -45.33(12) . . . . ?
C10 C11 C12 Ca1B 140.94(16) . . . . ?
C35 C11 C12 Ca1B -43.20(18) . . . . ?
C8 C7 C12 N1 -176.75(12) . . . . ?
C6 C7 C12 N1 0.24(15) . . . . ?
C8 C7 C12 C11 -0.45(19) . . . . ?
C6 C7 C12 C11 176.54(12) . . . . ?
C8 C7 C12 Ca1 -116.92(13) . . . . ?
C6 C7 C12 Ca1 60.07(15) . . . . ?
C8 C7 C12 Ca1B -137.04(18) . . . . ?
C6 C7 C12 Ca1B 39.95(19) . . . . ?
C3 C2 C13 C18 64.91(18) . . . . ?
C1 C2 C13 C18 -120.78(15) . . . . ?
Ca1B C2 C13 C18 -81.33(16) . . . . ?
C3 C2 C13 C14 -109.07(15) . . . . ?
C1 C2 C13 C14 65.24(18) . . . . ?
Ca1B C2 C13 C14 104.69(16) . . . . ?
C3 C2 C13 Ca1B 146.24(17) . . . . ?
C1 C2 C13 Ca1B -39.45(16) . . . . ?
C18 C13 C14 C15 -1.8(2) . . . . ?
C2 C13 C14 C15 172.32(13) . . . . ?
Ca1B C13 C14 C15 -102.01(18) . . . . ?
C13 C14 C15 C16 2.4(2) . . . . ?
C13 C14 C15 C19 -176.34(13) . . . . ?
C14 C15 C16 C17 -1.2(2) . . . . ?
C19 C15 C16 C17 177.55(14) . . . . ?
C15 C16 C17 C18 -0.5(2) . . . . ?
C15 C16 C17 C23 -177.53(14) . . . . ?
C14 C13 C18 C17 0.0(2) . . . . ?
C2 C13 C18 C17 -173.94(13) . . . . ?
Ca1B C13 C18 C17 111.15(17) . . . . ?
C16 C17 C18 C13 1.2(2) . . . . ?
C23 C17 C18 C13 178.05(13) . . . . ?
C14 C15 C19 C20 6.3(2) . . . . ?
C16 C15 C19 C20 -172.44(16) . . . . ?
C14 C15 C19 C22 126.22(17) . . . . ?
C16 C15 C19 C22 -52.5(2) . . . . ?
C14 C15 C19 C21 -113.99(17) . . . . ?
C16 C15 C19 C21 67.31(19) . . . . ?
C18 C17 C23 C26 8.0(2) . . . . ?
C16 C17 C23 C26 -175.20(15) . . . . ?
C18 C17 C23 C24 130.78(16) . . . . ?
C16 C17 C23 C24 -52.4(2) . . . . ?
C18 C17 C23 C25 -111.58(18) . . . . ?
C16 C17 C23 C25 65.25(19) . . . . ?
C5 C4 C27 C29 62.36(18) . . . . ?
C3 C4 C27 C29 -121.33(16) . . . . ?
C5 C4 C27 C28 -177.06(15) . . . . ?
C3 C4 C27 C28 -0.8(2) . . . . ?
C5 C4 C27 C30 -57.64(19) . . . . ?
C3 C4 C27 C30 118.66(16) . . . . ?
C8 C9 C31 C34 178.40(14) . . . . ?
C10 C9 C31 C34 -2.3(2) . . . . ?
C8 C9 C31 C33 57.83(18) . . . . ?
C10 C9 C31 C33 -122.91(15) . . . . ?
C8 C9 C31 C32 -61.46(17) . . . . ?
C10 C9 C31 C32 117.80(15) . . . . ?
C10 C11 C35 C36 -50.42(18) . . . . ?
C12 C11 C35 C36 133.78(14) . . . . ?
Ca1 C11 C35 C36 89.47(12) . . . . ?
C10 C11 C35 C40 124.27(14) . . . . ?
C12 C11 C35 C40 -51.53(18) . . . . ?
Ca1 C11 C35 C40 -95.83(11) . . . . ?
C10 C11 C35 Ca1 -139.90(12) . . . . ?
C12 C11 C35 Ca1 44.30(12) . . . . ?
C40 C35 C36 C37 -2.2(2) . . . . ?
C11 C35 C36 C37 172.47(13) . . . . ?
Ca1 C35 C36 C37 -104.83(13) . . . . ?
C35 C36 C37 C38 -0.8(2) . . . . ?
C35 C36 C37 C41B -172.8(9) . . . . ?
C35 C36 C37 C41 -179.39(16) . . . . ?
C36 C37 C38 C39 2.5(2) . . . . ?
C41B C37 C38 C39 174.4(9) . . . . ?
C41 C37 C38 C39 -179.02(16) . . . . ?
C37 C38 C39 C40 -1.0(2) . . . . ?
C37 C38 C39 C45 -169.5(7) . . . . ?
C37 C38 C39 C45B -177.19(17) . . . . ?
C38 C39 C40 C35 -2.3(2) . . . . ?
C45 C39 C40 C35 166.8(7) . . . . ?
C45B C39 C40 C35 173.87(17) . . . . ?
C36 C35 C40 C39 3.8(2) . . . . ?
C11 C35 C40 C39 -170.97(12) . . . . ?
Ca1 C35 C40 C39 103.39(12) . . . . ?
C38 C37 C41 C42 128.1(2) . . . . ?
C36 C37 C41 C42 -53.5(2) . . . . ?
C38 C37 C41 C44 7.5(3) . . . . ?
C36 C37 C41 C44 -174.07(18) . . . . ?
C38 C37 C41 C43 -112.1(2) . . . . ?
C36 C37 C41 C43 66.4(3) . . . . ?
C38 C37 C41B C42B 63.2(14) . . . . ?
C36 C37 C41B C42B -125.1(12) . . . . ?
C38 C37 C41B C43B -177.0(11) . . . . ?
C36 C37 C41B C43B -5.3(17) . . . . ?
C38 C37 C41B C44B -55.3(15) . . . . ?
C36 C37 C41B C44B 116.4(13) . . . . ?
C40 C39 C45 C47 165.4(10) . . . . ?
C38 C39 C45 C47 -26.1(13) . . . . ?
C40 C39 C45 C48 43.9(13) . . . . ?
C38 C39 C45 C48 -147.6(9) . . . . ?
C40 C39 C45 C46 -77.0(13) . . . . ?
C38 C39 C45 C46 91.5(10) . . . . ?
C40 C39 C45B C47B 137.5(2) . . . . ?
C38 C39 C45B C47B -46.4(3) . . . . ?
C40 C39 C45B C48B 15.1(4) . . . . ?
C38 C39 C45B C48B -168.9(3) . . . . ?
C40 C39 C45B C46B -104.3(3) . . . . ?
C38 C39 C45B C46B 71.8(3) . . . . ?
C54 C49 C50 C51 -0.3(3) . . . . ?
Ca1 C49 C50 C51 -64.76(16) . . . . ?
Ca1B C49 C50 C51 -53.3(2) . . . . ?
C54 C49 C50 Ca1 64.50(16) . . . . ?
C49 C50 C51 C52 -0.1(3) . . . . ?
Ca1 C50 C51 C52 -62.19(17) . . . . ?
C49 C50 C51 Ca1 62.07(16) . . . . ?
C50 C51 C52 C53 0.5(3) . . . . ?
Ca1 C51 C52 C53 -62.31(16) . . . . ?
C50 C51 C52 Ca1 62.78(17) . . . . ?
C50 C51 C52 Ca1B 55.5(2) . . . . ?
C51 C52 C53 C54 -0.4(3) . . . . ?
Ca1 C52 C53 C54 -66.26(16) . . . . ?
Ca1B C52 C53 C54 -78.8(2) . . . . ?
C51 C52 C53 Ca1B 78.3(2) . . . . ?
C51 C52 C53 Ca1 65.81(17) . . . . ?
C50 C49 C54 C53 0.3(3) . . . . ?
Ca1 C49 C54 C53 68.07(16) . . . . ?
Ca1B C49 C54 C53 75.2(2) . . . . ?
C50 C49 C54 Ca1B -75.0(2) . . . . ?
C50 C49 C54 Ca1 -67.78(16) . . . . ?
C52 C53 C54 C49 0.1(3) . . . . ?
Ca1B C53 C54 C49 -90.9(2) . . . . ?
Ca1 C53 C54 C49 -68.88(16) . . . . ?
C52 C53 C54 Ca1B 91.0(2) . . . . ?
C52 C53 C54 Ca1 68.95(16) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C60B C55B C56B C57B 0.0 . . . . ?
C55B C56B C57B C58B 0.0 . . . . ?
C56B C57B C58B C59B 0.0 . . . . ?
C57B C58B C59B C60B 0.0 . . . . ?
C58B C59B C60B C55B 0.0 . . . . ?
C56B C55B C60B C59B 0.0 . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C66B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C63B C64B C65B 0.0 . . . . ?
C63B C64B C65B C66B 0.0 . . . . ?
C64B C65B C66B C61B 0.0 . . . . ?
C62B C61B C66B C65B 0.0 . . . . ?
C66C C61C C62C C63C 0.0 . . . . ?
C61C C62C C63C C64C 0.0 . . . . ?
C62C C63C C64C C65C 0.0 . . . . ?
C63C C64C C65C C66C 0.0 . . . . ?
C64C C65C C66C C61C 0.0 . . . . ?
C62C C61C C66C C65C 0.0 . . . . ?
