#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:44:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179075 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/37/4303746.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_4303746
loop_
_publ_author_name
'Dirk F.-J. Piesik'
'Peter Haack'
'Sjoerd Harder'
'Christian Limberg'
_publ_section_title
;
Peculiar Binding Modes of a Ligand with Two Adjacent β-Diiminato Binding
Sites in Alkali and Alkaline-Earth Metal Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11259
_journal_page_last               11264
_journal_paper_doi               10.1021/ic9017536
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C65 H76 Ca N4 O2'
_chemical_formula_sum            'C65 H76 Ca N4 O2'
_chemical_formula_weight         985.38
_chemical_name_common            Xanthdim-Ca.THF
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.18(2)
_cell_angle_beta                 112.26(2)
_cell_angle_gamma                91.33(2)
_cell_formula_units_Z            2
_cell_length_a                   13.414(2)
_cell_length_b                   15.571(3)
_cell_length_c                   15.920(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     2924.3(11)
_computing_cell_refinement       'IPDS2.87 (Stoe & Cie, 1997)'
_computing_data_collection       'IPDS2.87 (Stoe & Cie, 1997)'
_computing_data_reduction        'IPDS2.87 (Stoe & Cie, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device       'Stoe IPDS diffractometer'
_diffrn_measurement_method       'φ-oscill.,φ-incr.=1.2°,200 exposures'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19563
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9760
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
The correction was carried out by ABSCOR (Stoe, 1997), a modification of
DIFABS (Walker, N. & Stuart, D. (1983). Acta Cryst. A39, 158-166.
In contrary to DIFABS, ABSCOR loads F² values instead of F ones.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         9896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0765P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                6149
_reflns_number_total             9896
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic9017536_si_003.cif
_cod_data_source_block           d:\x-data\haack34
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2924.3(10)
_cod_database_code               4303746
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.34977(19) 0.27984(16) 0.28876(16) 0.0218(5) Uani 1 1 d . . .
C2 C 1.29378(19) 0.19300(16) 0.26380(17) 0.0237(5) Uani 1 1 d . . .
C3 C 1.3561(2) 0.12489(16) 0.27778(18) 0.0282(6) Uani 1 1 d . . .
H3 H 1.3206 0.0659 0.2635 0.034 Uiso 1 1 calc R . .
C4 C 1.4705(2) 0.13983(16) 0.31245(19) 0.0292(6) Uani 1 1 d . . .
C5 C 1.5359(2) 0.06167(18) 0.3254(2) 0.0420(7) Uani 1 1 d . . .
C6 C 1.5052(3) 0.0162(3) 0.3881(3) 0.0751(12) Uani 1 1 d . . .
H6A H 1.4285 -0.0112 0.3551 0.090 Uiso 1 1 calc R . .
H6B H 1.5163 0.0615 0.4488 0.090 Uiso 1 1 calc R . .
H6C H 1.5510 -0.0308 0.4003 0.090 Uiso 1 1 calc R . .
C7 C 1.6584(3) 0.0929(3) 0.3769(4) 0.0817(13) Uani 1 1 d . . .
H7A H 1.6747 0.1358 0.4402 0.098 Uiso 1 1 calc R . .
H7B H 1.6830 0.1224 0.3398 0.098 Uiso 1 1 calc R . .
H7C H 1.6963 0.0406 0.3839 0.098 Uiso 1 1 calc R . .
C8 C 1.5096(4) -0.0073(3) 0.2295(3) 0.0932(15) Uani 1 1 d . . .
H8A H 1.5327 0.0200 0.1900 0.112 Uiso 1 1 calc R . .
H8B H 1.4309 -0.0277 0.1978 0.112 Uiso 1 1 calc R . .
H8C H 1.5479 -0.0590 0.2382 0.112 Uiso 1 1 calc R . .
C9 C 1.5200(2) 0.22622(16) 0.33025(18) 0.0271(6) Uani 1 1 d . . .
H9 H 1.5968 0.2367 0.3510 0.033 Uiso 1 1 calc R . .
C10 C 1.46197(19) 0.29798(15) 0.31909(16) 0.0215(5) Uani 1 1 d . . .
C11 C 1.51808(19) 0.39207(16) 0.33648(17) 0.0238(5) Uani 1 1 d . . .
C12 C 1.6069(2) 0.42738(18) 0.4393(2) 0.0360(7) Uani 1 1 d . . .
H12A H 1.6597 0.3848 0.4486 0.043 Uiso 1 1 calc R . .
H12B H 1.5731 0.4331 0.4851 0.043 Uiso 1 1 calc R . .
H12C H 1.6442 0.4866 0.4494 0.043 Uiso 1 1 calc R . .
C13 C 1.5700(2) 0.38487(18) 0.2645(2) 0.0393(7) Uani 1 1 d . . .
H13A H 1.6056 0.4447 0.2744 0.047 Uiso 1 1 calc R . .
H13B H 1.5135 0.3619 0.1995 0.047 Uiso 1 1 calc R . .
H13C H 1.6241 0.3434 0.2736 0.047 Uiso 1 1 calc R . .
C14 C 1.43612(18) 0.45799(15) 0.32343(16) 0.0203(5) Uani 1 1 d . . .
C15 C 1.46673(19) 0.54788(16) 0.33436(17) 0.0236(5) Uani 1 1 d . . .
H15 H 1.5407 0.5672 0.3489 0.028 Uiso 1 1 calc R . .
C16 C 1.3946(2) 0.61077(16) 0.32507(17) 0.0245(6) Uani 1 1 d . . .
C17 C 1.4353(2) 0.70826(17) 0.3369(2) 0.0336(6) Uani 1 1 d . . .
C18 C 1.5273(3) 0.7494(2) 0.4388(2) 0.0509(8) Uani 1 1 d . . .
H18A H 1.5864 0.7124 0.4467 0.061 Uiso 1 1 calc R . .
H18B H 1.4979 0.7504 0.4867 0.061 Uiso 1 1 calc R . .
H18C H 1.5555 0.8112 0.4470 0.061 Uiso 1 1 calc R . .
C19 C 1.4870(3) 0.7070(2) 0.2650(3) 0.0586(10) Uani 1 1 d . . .
H19A H 1.4321 0.6794 0.1999 0.070 Uiso 1 1 calc R . .
H19B H 1.5476 0.6717 0.2766 0.070 Uiso 1 1 calc R . .
H19C H 1.5140 0.7690 0.2730 0.070 Uiso 1 1 calc R . .
C20 C 1.3473(3) 0.7658(2) 0.3250(4) 0.0760(13) Uani 1 1 d . . .
H20A H 1.3775 0.8276 0.3353 0.091 Uiso 1 1 calc R . .
H20B H 1.3160 0.7661 0.3715 0.091 Uiso 1 1 calc R . .
H20C H 1.2905 0.7416 0.2602 0.091 Uiso 1 1 calc R . .
C21 C 1.28617(19) 0.58185(16) 0.30664(17) 0.0231(5) Uani 1 1 d . . .
H21 H 1.2360 0.6242 0.3021 0.028 Uiso 1 1 calc R . .
C22 C 1.25020(18) 0.49317(16) 0.29487(16) 0.0201(5) Uani 1 1 d . . .
C23 C 1.32621(18) 0.43289(15) 0.30039(16) 0.0197(5) Uani 1 1 d . . .
C24 C 1.13789(18) 0.45744(15) 0.27961(16) 0.0209(5) Uani 1 1 d . . .
C25 C 1.04629(19) 0.46461(16) 0.20197(16) 0.0220(5) Uani 1 1 d . . .
H25 H 1.0665 0.4604 0.1467 0.026 Uiso 1 1 calc R . .
C26 C 0.86243(19) 0.45075(17) 0.10112(17) 0.0263(6) Uani 1 1 d . . .
C27 C 0.7845(2) 0.49559(17) 0.12785(18) 0.0286(6) Uani 1 1 d . . .
C28 C 0.7013(2) 0.5248(2) 0.0605(2) 0.0408(7) Uani 1 1 d . . .
C29 C 0.6963(2) 0.5057(2) -0.0315(2) 0.0526(9) Uani 1 1 d . . .
H29 H 0.6391 0.5237 -0.0775 0.063 Uiso 1 1 calc R . .
C30 C 0.7721(3) 0.4613(3) -0.0571(2) 0.0558(9) Uani 1 1 d . . .
H30 H 0.7672 0.4490 -0.1205 0.067 Uiso 1 1 calc R . .
C31 C 0.8559(2) 0.4342(2) 0.00879(19) 0.0400(7) Uani 1 1 d . . .
H31 H 0.9090 0.4043 -0.0092 0.048 Uiso 1 1 calc R . .
C32 C 0.7941(3) 0.5145(2) 0.2291(2) 0.0484(8) Uani 1 1 d . . .
H32A H 0.7460 0.5584 0.2412 0.058 Uiso 1 1 calc R . .
H32B H 0.8695 0.5392 0.2736 0.058 Uiso 1 1 calc R . .
H32C H 0.7729 0.4583 0.2383 0.058 Uiso 1 1 calc R . .
C33 C 0.6202(3) 0.5783(3) 0.0893(3) 0.0677(10) Uani 1 1 d . . .
H33A H 0.5818 0.5427 0.1128 0.081 Uiso 1 1 calc R . .
H33B H 0.5677 0.5919 0.0339 0.081 Uiso 1 1 calc R . .
H33C H 0.6589 0.6349 0.1399 0.081 Uiso 1 1 calc R . .
C34 C 1.13538(19) 0.41861(15) 0.34928(16) 0.0209(5) Uani 1 1 d . . .
H34 H 1.2032 0.3909 0.3717 0.025 Uiso 1 1 calc R . .
C35 C 1.07030(19) 0.34015(16) 0.42845(16) 0.0234(5) Uani 1 1 d . . .
C36 C 0.9837(2) 0.34139(18) 0.45857(17) 0.0279(6) Uani 1 1 d . . .
C37 C 0.9945(2) 0.30817(19) 0.53495(19) 0.0354(7) Uani 1 1 d . . .
C38 C 1.0901(2) 0.2768(2) 0.5801(2) 0.0426(8) Uani 1 1 d . . .
H38 H 1.0972 0.2545 0.6316 0.051 Uiso 1 1 calc R . .
C39 C 1.1752(2) 0.2776(2) 0.5513(2) 0.0410(7) Uani 1 1 d . . .
H39 H 1.2405 0.2565 0.5833 0.049 Uiso 1 1 calc R . .
C40 C 1.1649(2) 0.30943(19) 0.47546(18) 0.0326(6) Uani 1 1 d . . .
H40 H 1.2234 0.3100 0.4558 0.039 Uiso 1 1 calc R . .
C41 C 0.8822(2) 0.3776(2) 0.4103(2) 0.0460(8) Uani 1 1 d . . .
H41A H 0.8918 0.4034 0.3639 0.055 Uiso 1 1 calc R . .
H41B H 0.8679 0.4246 0.4582 0.055 Uiso 1 1 calc R . .
H41C H 0.8207 0.3285 0.3774 0.055 Uiso 1 1 calc R . .
C42 C 0.9021(3) 0.3076(3) 0.5673(2) 0.0562(9) Uani 1 1 d . . .
H42A H 0.8340 0.2792 0.5119 0.067 Uiso 1 1 calc R . .
H42B H 0.8953 0.3698 0.5982 0.067 Uiso 1 1 calc R . .
H42C H 0.9170 0.2733 0.6128 0.067 Uiso 1 1 calc R . .
C43 C 1.17217(19) 0.17988(15) 0.21614(17) 0.0239(5) Uani 1 1 d . . .
C44 C 1.1323(2) 0.20319(15) 0.12994(17) 0.0238(6) Uani 1 1 d . . .
H44 H 1.1821 0.2562 0.1376 0.029 Uiso 1 1 calc R . .
C45 C 1.0182(2) 0.22631(17) -0.01108(17) 0.0269(6) Uani 1 1 d . . .
C46 C 0.9447(2) 0.16533(17) -0.09791(18) 0.0302(6) Uani 1 1 d . . .
C47 C 0.9357(2) 0.17904(19) -0.18443(19) 0.0365(7) Uani 1 1 d . . .
C48 C 0.9965(3) 0.2545(2) -0.1806(2) 0.0441(8) Uani 1 1 d . . .
H48 H 0.9900 0.2644 -0.2386 0.053 Uiso 1 1 calc R . .
C49 C 1.0662(2) 0.3158(2) -0.0946(2) 0.0419(7) Uani 1 1 d . . .
H49 H 1.1054 0.3678 -0.0940 0.050 Uiso 1 1 calc R . .
C50 C 1.0785(2) 0.30114(18) -0.01002(19) 0.0336(6) Uani 1 1 d . . .
H50 H 1.1281 0.3419 0.0490 0.040 Uiso 1 1 calc R . .
C51 C 0.8809(3) 0.0848(2) -0.0979(2) 0.0450(8) Uani 1 1 d . . .
H51A H 0.8032 0.0834 -0.1351 0.054 Uiso 1 1 calc R . .
H51B H 0.8929 0.0890 -0.0322 0.054 Uiso 1 1 calc R . .
H51C H 0.9049 0.0294 -0.1266 0.054 Uiso 1 1 calc R . .
C52 C 0.8665(3) 0.1108(2) -0.2792(2) 0.0521(8) Uani 1 1 d . . .
H52A H 0.7940 0.0963 -0.2813 0.063 Uiso 1 1 calc R . .
H52B H 0.9004 0.0557 -0.2873 0.063 Uiso 1 1 calc R . .
H52C H 0.8601 0.1360 -0.3307 0.063 Uiso 1 1 calc R . .
C53 C 1.1072(2) 0.13836(16) 0.25005(17) 0.0252(6) Uani 1 1 d . . .
H53 H 1.1414 0.1551 0.3213 0.030 Uiso 1 1 calc R . .
C54 C 0.9503(2) 0.07365(17) 0.25390(19) 0.0287(6) Uani 1 1 d . . .
C55 C 0.8726(2) -0.00149(17) 0.1880(2) 0.0354(7) Uani 1 1 d . . .
C56 C 0.8277(2) -0.05868(19) 0.2237(3) 0.0470(8) Uani 1 1 d . . .
C57 C 0.8602(3) -0.0389(2) 0.3218(3) 0.0562(10) Uani 1 1 d . . .
H57 H 0.8311 -0.0783 0.3455 0.067 Uiso 1 1 calc R . .
C58 C 0.9338(3) 0.0365(2) 0.3857(3) 0.0491(8) Uani 1 1 d . . .
H58 H 0.9532 0.0496 0.4523 0.059 Uiso 1 1 calc R . .
C59 C 0.9793(2) 0.09301(19) 0.3515(2) 0.0375(7) Uani 1 1 d . . .
H59A H 1.0302 0.1449 0.3950 0.045 Uiso 1 1 calc R . .
C60 C 0.8404(2) -0.0215(2) 0.0825(2) 0.0486(8) Uani 1 1 d . . .
H60A H 0.7613 -0.0249 0.0507 0.058 Uiso 1 1 calc R . .
H60B H 0.8623 -0.0793 0.0571 0.058 Uiso 1 1 calc R . .
H60C H 0.8767 0.0267 0.0710 0.058 Uiso 1 1 calc R . .
C61 C 0.7463(3) -0.1415(2) 0.1563(3) 0.0744(12) Uani 1 1 d . . .
H61A H 0.7787 -0.1808 0.1169 0.089 Uiso 1 1 calc R . .
H61B H 0.6811 -0.1231 0.1150 0.089 Uiso 1 1 calc R . .
H61C H 0.7263 -0.1743 0.1932 0.089 Uiso 1 1 calc R . .
C62 C 0.6961(3) 0.1783(2) 0.1424(3) 0.0558(9) Uani 1 1 d . . .
H62A H 0.6933 0.2160 0.2026 0.067 Uiso 1 1 calc R . .
H62B H 0.7265 0.1229 0.1525 0.067 Uiso 1 1 calc R . .
C63 C 0.5847(3) 0.1547(4) 0.0630(4) 0.1098(19) Uani 1 1 d . . .
H63A H 0.5744 0.0923 0.0201 0.132 Uiso 1 1 calc R . .
H63B H 0.5277 0.1597 0.0887 0.132 Uiso 1 1 calc R . .
C64 C 0.5806(3) 0.2217(4) 0.0114(4) 0.0973(16) Uani 1 1 d . . .
H64A H 0.5315 0.1961 -0.0570 0.117 Uiso 1 1 calc R . .
H64B H 0.5552 0.2772 0.0398 0.117 Uiso 1 1 calc R . .
C65 C 0.6916(3) 0.2406(3) 0.0230(3) 0.0886(15) Uani 1 1 d . . .
H65B H 0.7074 0.3034 0.0243 0.106 Uiso 1 1 calc R . .
H65A H 0.7039 0.1991 -0.0307 0.106 Uiso 1 1 calc R . .
Ca1 Ca 0.95252(4) 0.27098(3) 0.18630(3) 0.02496(14) Uani 1 1 d . . .
N1 N 0.94621(16) 0.42142(14) 0.17009(14) 0.0250(5) Uani 1 1 d . . .
N2 N 1.05322(15) 0.36679(13) 0.34569(13) 0.0219(4) Uani 1 1 d . . .
N3 N 1.03230(17) 0.21022(14) 0.07722(14) 0.0267(5) Uani 1 1 d . . .
N4 N 0.99869(16) 0.13045(14) 0.21828(15) 0.0271(5) Uani 1 1 d . . .
O1 O 1.28311(13) 0.34510(11) 0.28029(12) 0.0267(4) Uani 1 1 d . . .
O2 O 0.76145(16) 0.22782(15) 0.11258(16) 0.0521(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C10 123.1(2) . . ?
O1 C1 C2 113.6(2) . . ?
C10 C1 C2 123.4(2) . . ?
C3 C2 C1 117.0(2) . . ?
C3 C2 C43 125.0(2) . . ?
C1 C2 C43 117.7(2) . . ?
C2 C3 C4 122.2(2) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C9 C4 C3 117.6(2) . . ?
C9 C4 C5 122.1(2) . . ?
C3 C4 C5 120.2(2) . . ?
C8 C5 C7 110.3(3) . . ?
C8 C5 C4 109.6(3) . . ?
C7 C5 C4 112.8(2) . . ?
C8 C5 C6 108.7(3) . . ?
C7 C5 C6 105.8(3) . . ?
C4 C5 C6 109.6(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C4 122.9(2) . . ?
C10 C9 H9 118.5 . . ?
C4 C9 H9 118.5 . . ?
C9 C10 C1 116.7(2) . . ?
C9 C10 C11 121.9(2) . . ?
C1 C10 C11 121.3(2) . . ?
C14 C11 C13 109.2(2) . . ?
C14 C11 C10 110.58(18) . . ?
C13 C11 C10 108.6(2) . . ?
C14 C11 C12 108.9(2) . . ?
C13 C11 C12 109.8(2) . . ?
C10 C11 C12 109.8(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C23 115.9(2) . . ?
C15 C14 C11 121.7(2) . . ?
C23 C14 C11 122.4(2) . . ?
C16 C15 C14 123.4(2) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C15 C16 C21 117.6(2) . . ?
C15 C16 C17 119.8(2) . . ?
C21 C16 C17 122.6(2) . . ?
C20 C17 C16 112.3(2) . . ?
C20 C17 C19 110.8(3) . . ?
C16 C17 C19 109.2(2) . . ?
C20 C17 C18 109.0(3) . . ?
C16 C17 C18 108.4(2) . . ?
C19 C17 C18 107.0(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C16 121.9(2) . . ?
C22 C21 H21 119.0 . . ?
C16 C21 H21 119.0 . . ?
C21 C22 C23 117.1(2) . . ?
C21 C22 C24 125.6(2) . . ?
C23 C22 C24 117.31(19) . . ?
O1 C23 C14 122.1(2) . . ?
O1 C23 C22 113.94(19) . . ?
C14 C23 C22 123.9(2) . . ?
C25 C24 C34 125.5(2) . . ?
C25 C24 C22 120.61(19) . . ?
C34 C24 C22 113.9(2) . . ?
N1 C25 C24 126.2(2) . . ?
N1 C25 Ca1 46.30(12) . . ?
C24 C25 Ca1 86.09(14) . . ?
N1 C25 H25 109.3 . . ?
C24 C25 H25 109.3 . . ?
Ca1 C25 H25 109.3 . . ?
C31 C26 C27 119.9(2) . . ?
C31 C26 N1 121.4(2) . . ?
C27 C26 N1 118.6(2) . . ?
C26 C27 C28 119.3(2) . . ?
C26 C27 C32 119.2(2) . . ?
C28 C27 C32 121.5(2) . . ?
C29 C28 C27 119.2(3) . . ?
C29 C28 C33 120.5(3) . . ?
C27 C28 C33 120.2(3) . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 120.5(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 C24 127.8(2) . . ?
N2 C34 Ca1 46.18(11) . . ?
C24 C34 Ca1 87.77(14) . . ?
N2 C34 H34 108.8 . . ?
C24 C34 H34 108.8 . . ?
Ca1 C34 H34 108.8 . . ?
C40 C35 C36 120.1(2) . . ?
C40 C35 N2 122.3(2) . . ?
C36 C35 N2 117.5(2) . . ?
C37 C36 C35 118.9(3) . . ?
C37 C36 C41 120.5(2) . . ?
C35 C36 C41 120.6(2) . . ?
C38 C37 C36 119.7(2) . . ?
C38 C37 C42 120.6(2) . . ?
C36 C37 C42 119.7(3) . . ?
C39 C38 C37 121.0(2) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 119.7(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 120.6(2) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C53 C43 C44 125.1(2) . . ?
C53 C43 C2 121.1(2) . . ?
C44 C43 C2 113.40(19) . . ?
C53 C43 Ca1 70.46(14) . . ?
C44 C43 Ca1 67.70(14) . . ?
C2 C43 Ca1 146.93(16) . . ?
N3 C44 C43 129.2(2) . . ?
N3 C44 Ca1 49.60(12) . . ?
C43 C44 Ca1 86.17(14) . . ?
N3 C44 H44 108.7 . . ?
C43 C44 H44 108.7 . . ?
Ca1 C44 H44 108.7 . . ?
C50 C45 C46 120.6(2) . . ?
C50 C45 N3 120.0(2) . . ?
C46 C45 N3 119.4(2) . . ?
C45 C46 C47 119.0(2) . . ?
C45 C46 C51 120.0(2) . . ?
C47 C46 C51 121.0(2) . . ?
C48 C47 C46 118.8(3) . . ?
C48 C47 C52 120.2(3) . . ?
C46 C47 C52 120.9(3) . . ?
C49 C48 C47 121.8(3) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C50 C49 C48 119.8(3) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C45 120.0(3) . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 C43 125.9(2) . . ?
N4 C53 Ca1 49.81(12) . . ?
C43 C53 Ca1 83.78(15) . . ?
N4 C53 H53 110.8 . . ?
C43 C53 H53 110.8 . . ?
Ca1 C53 H53 110.8 . . ?
C59 C54 C55 121.0(2) . . ?
C59 C54 N4 120.4(2) . . ?
C55 C54 N4 118.6(2) . . ?
C54 C55 C56 118.3(3) . . ?
C54 C55 C60 120.8(2) . . ?
C56 C55 C60 120.8(3) . . ?
C57 C56 C55 119.4(3) . . ?
C57 C56 C61 120.1(3) . . ?
C55 C56 C61 120.5(3) . . ?
C58 C57 C56 121.9(3) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C57 C58 C59 119.3(3) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C54 C59 C58 120.1(3) . . ?
C54 C59 H59A 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O2 C62 C63 105.7(3) . . ?
O2 C62 H62A 110.6 . . ?
C63 C62 H62A 110.6 . . ?
O2 C62 H62B 110.6 . . ?
C63 C62 H62B 110.6 . . ?
H62A C62 H62B 108.7 . . ?
C64 C63 C62 104.7(3) . . ?
C64 C63 H63A 110.8 . . ?
C62 C63 H63A 110.8 . . ?
C64 C63 H63B 110.8 . . ?
C62 C63 H63B 110.8 . . ?
H63A C63 H63B 108.9 . . ?
C65 C64 C63 103.9(4) . . ?
C65 C64 H64A 111.0 . . ?
C63 C64 H64A 111.0 . . ?
C65 C64 H64B 111.0 . . ?
C63 C64 H64B 111.0 . . ?
H64A C64 H64B 109.0 . . ?
C64 C65 O2 107.4(3) . . ?
C64 C65 H65B 110.2 . . ?
O2 C65 H65B 110.2 . . ?
C64 C65 H65A 110.2 . . ?
O2 C65 H65A 110.2 . . ?
H65B C65 H65A 108.5 . . ?
N3 Ca1 O2 110.43(8) . . ?
N3 Ca1 N2 123.68(7) . . ?
O2 Ca1 N2 125.85(8) . . ?
N3 Ca1 N4 77.99(7) . . ?
O2 Ca1 N4 96.87(8) . . ?
N2 Ca1 N4 96.05(7) . . ?
N3 Ca1 N1 98.05(7) . . ?
O2 Ca1 N1 94.86(8) . . ?
N2 Ca1 N1 76.83(7) . . ?
N4 Ca1 N1 168.27(7) . . ?
N3 Ca1 C44 24.98(7) . . ?
O2 Ca1 C44 132.17(8) . . ?
N2 Ca1 C44 101.17(7) . . ?
N4 Ca1 C44 67.03(7) . . ?
N1 Ca1 C44 104.85(7) . . ?
N3 Ca1 C53 67.85(7) . . ?
O2 Ca1 C53 121.54(7) . . ?
N2 Ca1 C53 83.59(7) . . ?
N4 Ca1 C53 24.93(6) . . ?
N1 Ca1 C53 143.44(7) . . ?
C44 Ca1 C53 49.11(6) . . ?
N3 Ca1 C34 103.40(7) . . ?
O2 Ca1 C34 142.88(8) . . ?
N2 Ca1 C34 23.62(6) . . ?
N4 Ca1 C34 104.83(7) . . ?
N1 Ca1 C34 65.07(7) . . ?
C44 Ca1 C34 84.48(6) . . ?
C53 Ca1 C34 84.91(7) . . ?
N3 Ca1 C25 87.97(7) . . ?
O2 Ca1 C25 118.11(8) . . ?
N2 Ca1 C25 65.44(7) . . ?
N4 Ca1 C25 145.00(7) . . ?
N1 Ca1 C25 23.30(7) . . ?
C44 Ca1 C25 86.86(6) . . ?
C53 Ca1 C25 120.15(7) . . ?
C34 Ca1 C25 47.33(6) . . ?
N3 Ca1 C43 49.56(7) . . ?
O2 Ca1 C43 139.36(7) . . ?
N2 Ca1 C43 84.47(7) . . ?
N4 Ca1 C43 48.84(6) . . ?
N1 Ca1 C43 120.41(6) . . ?
C44 Ca1 C43 26.13(6) . . ?
C53 Ca1 C43 25.76(6) . . ?
C34 Ca1 C43 75.52(6) . . ?
C25 Ca1 C43 98.05(6) . . ?
C25 N1 C26 116.24(19) . . ?
C25 N1 Ca1 110.40(16) . . ?
C26 N1 Ca1 127.54(15) . . ?
C34 N2 C35 116.54(19) . . ?
C34 N2 Ca1 110.20(14) . . ?
C35 N2 Ca1 123.69(14) . . ?
C44 N3 C45 114.93(19) . . ?
C44 N3 Ca1 105.41(15) . . ?
C45 N3 Ca1 129.99(17) . . ?
C53 N4 C54 115.3(2) . . ?
C53 N4 Ca1 105.27(15) . . ?
C54 N4 Ca1 130.65(16) . . ?
C1 O1 C23 120.07(18) . . ?
C62 O2 C65 108.3(2) . . ?
C62 O2 Ca1 127.10(19) . . ?
C65 O2 Ca1 124.34(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.370(3) . ?
C1 C10 1.390(3) . ?
C1 C2 1.406(3) . ?
C2 C3 1.380(4) . ?
C2 C43 1.496(3) . ?
C3 C4 1.409(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.390(3) . ?
C4 C5 1.532(4) . ?
C5 C8 1.506(5) . ?
C5 C7 1.526(5) . ?
C5 C6 1.537(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.534(3) . ?
C11 C14 1.518(3) . ?
C11 C13 1.532(3) . ?
C11 C12 1.547(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.393(3) . ?
C14 C23 1.394(3) . ?
C15 C16 1.391(4) . ?
C15 H15 0.9500 . ?
C16 C21 1.406(3) . ?
C16 C17 1.537(3) . ?
C17 C20 1.485(4) . ?
C17 C19 1.541(4) . ?
C17 C18 1.560(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.390(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(3) . ?
C22 C24 1.499(3) . ?
C23 O1 1.373(3) . ?
C24 C25 1.408(3) . ?
C24 C34 1.413(3) . ?
C25 N1 1.328(3) . ?
C25 Ca1 3.147(2) . ?
C25 H25 1.0000 . ?
C26 C31 1.388(4) . ?
C26 C27 1.402(4) . ?
C26 N1 1.430(3) . ?
C27 C28 1.412(4) . ?
C27 C32 1.510(4) . ?
C28 C29 1.385(4) . ?
C28 C33 1.515(4) . ?
C29 C30 1.367(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
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 N2 1.324(3) . ?
C34 Ca1 3.102(3) . ?
C34 H34 1.0000 . ?
C35 C40 1.381(4) . ?
C35 C36 1.414(3) . ?
C35 N2 1.429(3) . ?
C36 C37 1.410(3) . ?
C36 C41 1.498(4) . ?
C37 C38 1.388(4) . ?
C37 C42 1.512(4) . ?
C38 C39 1.384(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C53 1.412(3) . ?
C43 C44 1.425(3) . ?
C43 Ca1 3.229(3) . ?
C44 N3 1.312(3) . ?
C44 Ca1 2.994(3) . ?
C44 H44 1.0000 . ?
C45 C50 1.395(3) . ?
C45 C46 1.406(4) . ?
C45 N3 1.439(3) . ?
C46 C47 1.413(4) . ?
C46 C51 1.502(4) . ?
C47 C48 1.388(4) . ?
C47 C52 1.506(4) . ?
C48 C49 1.386(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N4 1.337(3) . ?
C53 Ca1 3.061(3) . ?
C53 H53 1.0000 . ?
C54 C59 1.391(4) . ?
C54 C55 1.409(4) . ?
C54 N4 1.434(3) . ?
C55 C56 1.413(4) . ?
C55 C60 1.502(4) . ?
C56 C57 1.391(5) . ?
C56 C61 1.510(5) . ?
C57 C58 1.381(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.391(4) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 O2 1.441(4) . ?
C62 C63 1.500(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.488(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.441(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O2 1.451(4) . ?
C65 H65B 0.9900 . ?
C65 H65A 0.9900 . ?
Ca1 N3 2.365(2) . ?
Ca1 O2 2.366(2) . ?
Ca1 N2 2.385(2) . ?
Ca1 N4 2.424(2) . ?
Ca1 N1 2.427(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -174.9(2) . . . . ?
C10 C1 C2 C3 5.1(3) . . . . ?
O1 C1 C2 C43 10.6(3) . . . . ?
C10 C1 C2 C43 -169.4(2) . . . . ?
C1 C2 C3 C4 -2.0(4) . . . . ?
C43 C2 C3 C4 172.0(2) . . . . ?
C2 C3 C4 C9 -1.7(4) . . . . ?
C2 C3 C4 C5 -179.1(2) . . . . ?
C9 C4 C5 C8 -112.2(3) . . . . ?
C3 C4 C5 C8 65.1(4) . . . . ?
C9 C4 C5 C7 11.1(4) . . . . ?
C3 C4 C5 C7 -171.6(3) . . . . ?
C9 C4 C5 C6 128.6(3) . . . . ?
C3 C4 C5 C6 -54.1(4) . . . . ?
C3 C4 C9 C10 2.7(4) . . . . ?
C5 C4 C9 C10 -179.9(2) . . . . ?
C4 C9 C10 C1 0.1(4) . . . . ?
C4 C9 C10 C11 -178.2(2) . . . . ?
O1 C1 C10 C9 175.9(2) . . . . ?
C2 C1 C10 C9 -4.1(3) . . . . ?
O1 C1 C10 C11 -5.8(3) . . . . ?
C2 C1 C10 C11 174.2(2) . . . . ?
C9 C10 C11 C14 -177.4(2) . . . . ?
C1 C10 C11 C14 4.3(3) . . . . ?
C9 C10 C11 C13 62.8(3) . . . . ?
C1 C10 C11 C13 -115.4(3) . . . . ?
C9 C10 C11 C12 -57.2(3) . . . . ?
C1 C10 C11 C12 124.5(2) . . . . ?
C13 C11 C14 C15 -59.9(3) . . . . ?
C10 C11 C14 C15 -179.3(2) . . . . ?
C12 C11 C14 C15 60.0(3) . . . . ?
C13 C11 C14 C23 120.5(2) . . . . ?
C10 C11 C14 C23 1.0(3) . . . . ?
C12 C11 C14 C23 -119.7(2) . . . . ?
C23 C14 C15 C16 1.1(3) . . . . ?
C11 C14 C15 C16 -178.5(2) . . . . ?
C14 C15 C16 C21 2.1(3) . . . . ?
C14 C15 C16 C17 -179.1(2) . . . . ?
C15 C16 C17 C20 -179.8(3) . . . . ?
C21 C16 C17 C20 -0.9(4) . . . . ?
C15 C16 C17 C19 57.0(3) . . . . ?
C21 C16 C17 C19 -124.2(3) . . . . ?
C15 C16 C17 C18 -59.3(3) . . . . ?
C21 C16 C17 C18 119.6(3) . . . . ?
C15 C16 C21 C22 -2.0(3) . . . . ?
C17 C16 C21 C22 179.1(2) . . . . ?
C16 C21 C22 C23 -1.1(3) . . . . ?
C16 C21 C22 C24 177.0(2) . . . . ?
C15 C14 C23 O1 174.9(2) . . . . ?
C11 C14 C23 O1 -5.5(3) . . . . ?
C15 C14 C23 C22 -4.7(3) . . . . ?
C11 C14 C23 C22 175.0(2) . . . . ?
C21 C22 C23 O1 -174.86(19) . . . . ?
C24 C22 C23 O1 6.9(3) . . . . ?
C21 C22 C23 C14 4.7(3) . . . . ?
C24 C22 C23 C14 -173.6(2) . . . . ?
C21 C22 C24 C25 57.7(3) . . . . ?
C23 C22 C24 C25 -124.1(2) . . . . ?
C21 C22 C24 C34 -121.8(3) . . . . ?
C23 C22 C24 C34 56.4(3) . . . . ?
C34 C24 C25 N1 -14.3(4) . . . . ?
C22 C24 C25 N1 166.3(2) . . . . ?
C34 C24 C25 Ca1 -39.0(2) . . . . ?
C22 C24 C25 Ca1 141.6(2) . . . . ?
C31 C26 C27 C28 -1.1(4) . . . . ?
N1 C26 C27 C28 -179.9(2) . . . . ?
C31 C26 C27 C32 -178.9(3) . . . . ?
N1 C26 C27 C32 2.3(3) . . . . ?
C26 C27 C28 C29 2.3(4) . . . . ?
C32 C27 C28 C29 180.0(3) . . . . ?
C26 C27 C28 C33 -176.3(3) . . . . ?
C32 C27 C28 C33 1.4(4) . . . . ?
C27 C28 C29 C30 -1.8(4) . . . . ?
C33 C28 C29 C30 176.8(3) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C29 C30 C31 C26 1.0(5) . . . . ?
C27 C26 C31 C30 -0.5(4) . . . . ?
N1 C26 C31 C30 178.2(3) . . . . ?
C25 C24 C34 N2 14.7(4) . . . . ?
C22 C24 C34 N2 -165.8(2) . . . . ?
C25 C24 C34 Ca1 39.6(2) . . . . ?
C22 C24 C34 Ca1 -140.97(17) . . . . ?
C40 C35 C36 C37 -2.0(4) . . . . ?
N2 C35 C36 C37 174.6(2) . . . . ?
C40 C35 C36 C41 177.8(3) . . . . ?
N2 C35 C36 C41 -5.5(4) . . . . ?
C35 C36 C37 C38 1.3(4) . . . . ?
C41 C36 C37 C38 -178.5(3) . . . . ?
C35 C36 C37 C42 -179.1(3) . . . . ?
C41 C36 C37 C42 1.1(4) . . . . ?
C36 C37 C38 C39 0.0(5) . . . . ?
C42 C37 C38 C39 -179.6(3) . . . . ?
C37 C38 C39 C40 -0.6(5) . . . . ?
C36 C35 C40 C39 1.4(4) . . . . ?
N2 C35 C40 C39 -175.0(2) . . . . ?
C38 C39 C40 C35 -0.1(4) . . . . ?
C3 C2 C43 C53 56.7(3) . . . . ?
C1 C2 C43 C53 -129.3(2) . . . . ?
C3 C2 C43 C44 -116.4(3) . . . . ?
C1 C2 C43 C44 57.6(3) . . . . ?
C3 C2 C43 Ca1 158.9(2) . . . . ?
C1 C2 C43 Ca1 -27.0(4) . . . . ?
C53 C43 C44 N3 16.3(4) . . . . ?
C2 C43 C44 N3 -170.9(2) . . . . ?
Ca1 C43 C44 N3 -26.9(2) . . . . ?
C53 C43 C44 Ca1 43.2(2) . . . . ?
C2 C43 C44 Ca1 -144.04(18) . . . . ?
C50 C45 C46 C47 2.4(4) . . . . ?
N3 C45 C46 C47 -176.7(2) . . . . ?
C50 C45 C46 C51 179.6(3) . . . . ?
N3 C45 C46 C51 0.6(4) . . . . ?
C45 C46 C47 C48 -2.7(4) . . . . ?
C51 C46 C47 C48 -180.0(3) . . . . ?
C45 C46 C47 C52 174.0(3) . . . . ?
C51 C46 C47 C52 -3.3(4) . . . . ?
C46 C47 C48 C49 0.8(4) . . . . ?
C52 C47 C48 C49 -176.0(3) . . . . ?
C47 C48 C49 C50 1.7(5) . . . . ?
C48 C49 C50 C45 -2.1(4) . . . . ?
C46 C45 C50 C49 0.1(4) . . . . ?
N3 C45 C50 C49 179.1(3) . . . . ?
C44 C43 C53 N4 -13.9(4) . . . . ?
C2 C43 C53 N4 173.8(2) . . . . ?
Ca1 C43 C53 N4 28.2(2) . . . . ?
C44 C43 C53 Ca1 -42.2(2) . . . . ?
C2 C43 C53 Ca1 145.5(2) . . . . ?
C59 C54 C55 C56 -2.2(4) . . . . ?
N4 C54 C55 C56 178.1(2) . . . . ?
C59 C54 C55 C60 179.2(3) . . . . ?
N4 C54 C55 C60 -0.4(4) . . . . ?
C54 C55 C56 C57 0.6(4) . . . . ?
C60 C55 C56 C57 179.2(3) . . . . ?
C54 C55 C56 C61 -178.4(3) . . . . ?
C60 C55 C56 C61 0.2(4) . . . . ?
C55 C56 C57 C58 1.4(5) . . . . ?
C61 C56 C57 C58 -179.5(3) . . . . ?
C56 C57 C58 C59 -1.9(5) . . . . ?
C55 C54 C59 C58 1.8(4) . . . . ?
N4 C54 C59 C58 -178.6(3) . . . . ?
C57 C58 C59 C54 0.3(4) . . . . ?
O2 C62 C63 C64 -22.1(5) . . . . ?
C62 C63 C64 C65 31.3(6) . . . . ?
C63 C64 C65 O2 -29.0(6) . . . . ?
C43 C44 Ca1 N3 -152.6(2) . . . . ?
N3 C44 Ca1 O2 34.03(18) . . . . ?
C43 C44 Ca1 O2 -118.56(14) . . . . ?
N3 C44 Ca1 N2 -156.13(15) . . . . ?
C43 C44 Ca1 N2 51.28(14) . . . . ?
N3 C44 Ca1 N4 111.99(16) . . . . ?
C43 C44 Ca1 N4 -40.61(13) . . . . ?
N3 C44 Ca1 N1 -76.96(16) . . . . ?
C43 C44 Ca1 N1 130.44(13) . . . . ?
N3 C44 Ca1 C53 132.63(17) . . . . ?
C43 C44 Ca1 C53 -19.97(12) . . . . ?
N3 C44 Ca1 C34 -139.34(15) . . . . ?
C43 C44 Ca1 C34 68.06(13) . . . . ?
N3 C44 Ca1 C25 -91.92(15) . . . . ?
C43 C44 Ca1 C25 115.48(13) . . . . ?
N3 C44 Ca1 C43 152.6(2) . . . . ?
N4 C53 Ca1 N3 -110.05(17) . . . . ?
C43 C53 Ca1 N3 39.85(14) . . . . ?
N4 C53 Ca1 O2 -8.96(18) . . . . ?
C43 C53 Ca1 O2 140.94(14) . . . . ?
N4 C53 Ca1 N2 119.54(16) . . . . ?
C43 C53 Ca1 N2 -90.56(14) . . . . ?
C43 C53 Ca1 N4 149.9(2) . . . . ?
N4 C53 Ca1 N1 177.10(15) . . . . ?
C43 C53 Ca1 N1 -33.0(2) . . . . ?
N4 C53 Ca1 C44 -129.66(18) . . . . ?
C43 C53 Ca1 C44 20.25(12) . . . . ?
N4 C53 Ca1 C34 143.24(16) . . . . ?
C43 C53 Ca1 C34 -66.85(14) . . . . ?
N4 C53 Ca1 C25 176.25(14) . . . . ?
C43 C53 Ca1 C25 -33.84(16) . . . . ?
N4 C53 Ca1 C43 -149.9(2) . . . . ?
N2 C34 Ca1 N3 -151.42(16) . . . . ?
C24 C34 Ca1 N3 56.00(15) . . . . ?
N2 C34 Ca1 O2 53.2(2) . . . . ?
C24 C34 Ca1 O2 -99.42(16) . . . . ?
C24 C34 Ca1 N2 -152.6(2) . . . . ?
N2 C34 Ca1 N4 -70.53(17) . . . . ?
C24 C34 Ca1 N4 136.89(14) . . . . ?
N2 C34 Ca1 N1 115.82(17) . . . . ?
C24 C34 Ca1 N1 -36.76(14) . . . . ?
N2 C34 Ca1 C44 -134.99(16) . . . . ?
C24 C34 Ca1 C44 72.43(15) . . . . ?
N2 C34 Ca1 C53 -85.65(16) . . . . ?
C24 C34 Ca1 C53 121.77(15) . . . . ?
N2 C34 Ca1 C25 134.19(18) . . . . ?
C24 C34 Ca1 C25 -18.39(13) . . . . ?
N2 C34 Ca1 C43 -110.03(16) . . . . ?
C24 C34 Ca1 C43 97.39(14) . . . . ?
N1 C25 Ca1 N3 115.90(16) . . . . ?
C24 C25 Ca1 N3 -91.88(14) . . . . ?
N1 C25 Ca1 O2 3.75(18) . . . . ?
C24 C25 Ca1 O2 155.97(13) . . . . ?
N1 C25 Ca1 N2 -115.32(17) . . . . ?
C24 C25 Ca1 N2 36.90(13) . . . . ?
N1 C25 Ca1 N4 -178.53(16) . . . . ?
C24 C25 Ca1 N4 -26.31(19) . . . . ?
C24 C25 Ca1 N1 152.2(2) . . . . ?
N1 C25 Ca1 C44 140.89(16) . . . . ?
C24 C25 Ca1 C44 -66.89(14) . . . . ?
N1 C25 Ca1 C53 178.72(15) . . . . ?
C24 C25 Ca1 C53 -29.06(15) . . . . ?
N1 C25 Ca1 C34 -133.73(18) . . . . ?
C24 C25 Ca1 C34 18.49(12) . . . . ?
N1 C25 Ca1 C43 164.56(16) . . . . ?
C24 C25 Ca1 C43 -43.22(14) . . . . ?
C53 C43 Ca1 N3 -128.75(16) . . . . ?
C44 C43 Ca1 N3 14.80(12) . . . . ?
C2 C43 Ca1 N3 113.8(3) . . . . ?
C53 C43 Ca1 O2 -55.53(18) . . . . ?
C44 C43 Ca1 O2 88.02(16) . . . . ?
C2 C43 Ca1 O2 -173.0(2) . . . . ?
C53 C43 Ca1 N2 86.71(14) . . . . ?
C44 C43 Ca1 N2 -129.74(13) . . . . ?
C2 C43 Ca1 N2 -30.7(3) . . . . ?
C53 C43 Ca1 N4 -16.30(13) . . . . ?
C44 C43 Ca1 N4 127.25(16) . . . . ?
C2 C43 Ca1 N4 -133.7(3) . . . . ?
C53 C43 Ca1 N1 157.91(13) . . . . ?
C44 C43 Ca1 N1 -58.54(15) . . . . ?
C2 C43 Ca1 N1 40.5(3) . . . . ?
C53 C43 Ca1 C44 -143.6(2) . . . . ?
C2 C43 Ca1 C44 99.0(3) . . . . ?
C44 C43 Ca1 C53 143.6(2) . . . . ?
C2 C43 Ca1 C53 -117.4(3) . . . . ?
C53 C43 Ca1 C34 108.93(14) . . . . ?
C44 C43 Ca1 C34 -107.52(13) . . . . ?
C2 C43 Ca1 C34 -8.5(3) . . . . ?
C53 C43 Ca1 C25 150.90(14) . . . . ?
C44 C43 Ca1 C25 -65.55(13) . . . . ?
C2 C43 Ca1 C25 33.5(3) . . . . ?
C24 C25 N1 C26 169.6(2) . . . . ?
Ca1 C25 N1 C26 -155.2(3) . . . . ?
C24 C25 N1 Ca1 -35.2(3) . . . . ?
C31 C26 N1 C25 70.4(3) . . . . ?
C27 C26 N1 C25 -110.9(2) . . . . ?
C31 C26 N1 Ca1 -80.0(3) . . . . ?
C27 C26 N1 Ca1 98.8(2) . . . . ?
N3 Ca1 N1 C25 -65.22(16) . . . . ?
O2 Ca1 N1 C25 -176.68(16) . . . . ?
N2 Ca1 N1 C25 57.61(16) . . . . ?
N4 Ca1 N1 C25 4.2(4) . . . . ?
C44 Ca1 N1 C25 -40.66(17) . . . . ?
C53 Ca1 N1 C25 -1.9(2) . . . . ?
C34 Ca1 N1 C25 35.87(15) . . . . ?
C43 Ca1 N1 C25 -17.79(18) . . . . ?
N3 Ca1 N1 C26 86.50(19) . . . . ?
O2 Ca1 N1 C26 -24.96(19) . . . . ?
N2 Ca1 N1 C26 -150.67(19) . . . . ?
N4 Ca1 N1 C26 155.9(3) . . . . ?
C44 Ca1 N1 C26 111.06(18) . . . . ?
C53 Ca1 N1 C26 149.85(17) . . . . ?
C34 Ca1 N1 C26 -172.4(2) . . . . ?
C25 Ca1 N1 C26 151.7(3) . . . . ?
C43 Ca1 N1 C26 133.93(18) . . . . ?
C24 C34 N2 C35 -176.8(2) . . . . ?
Ca1 C34 N2 C35 147.6(3) . . . . ?
C24 C34 N2 Ca1 35.6(3) . . . . ?
C40 C35 N2 C34 -44.9(3) . . . . ?
C36 C35 N2 C34 138.5(2) . . . . ?
C40 C35 N2 Ca1 97.9(2) . . . . ?
C36 C35 N2 Ca1 -78.6(3) . . . . ?
N3 Ca1 N2 C34 34.00(18) . . . . ?
O2 Ca1 N2 C34 -143.43(15) . . . . ?
N4 Ca1 N2 C34 113.58(16) . . . . ?
N1 Ca1 N2 C34 -56.97(16) . . . . ?
C44 Ca1 N2 C34 45.85(16) . . . . ?
C53 Ca1 N2 C34 91.94(16) . . . . ?
C25 Ca1 N2 C34 -35.43(15) . . . . ?
C43 Ca1 N2 C34 66.05(16) . . . . ?
N3 Ca1 N2 C35 -110.84(18) . . . . ?
O2 Ca1 N2 C35 71.7(2) . . . . ?
N4 Ca1 N2 C35 -31.26(19) . . . . ?
N1 Ca1 N2 C35 158.19(19) . . . . ?
C44 Ca1 N2 C35 -98.99(18) . . . . ?
C53 Ca1 N2 C35 -52.90(18) . . . . ?
C34 Ca1 N2 C35 -144.8(3) . . . . ?
C25 Ca1 N2 C35 179.7(2) . . . . ?
C43 Ca1 N2 C35 -78.79(18) . . . . ?
C43 C44 N3 C45 -174.0(2) . . . . ?
Ca1 C44 N3 C45 149.7(2) . . . . ?
C43 C44 N3 Ca1 36.3(3) . . . . ?
C50 C45 N3 C44 -56.9(3) . . . . ?
C46 C45 N3 C44 122.1(3) . . . . ?
C50 C45 N3 Ca1 83.6(3) . . . . ?
C46 C45 N3 Ca1 -97.3(3) . . . . ?
O2 Ca1 N3 C44 -153.73(14) . . . . ?
N2 Ca1 N3 C44 28.50(17) . . . . ?
N4 Ca1 N3 C44 -60.79(15) . . . . ?
N1 Ca1 N3 C44 108.00(15) . . . . ?
C53 Ca1 N3 C44 -36.91(14) . . . . ?
C34 Ca1 N3 C44 41.81(16) . . . . ?
C25 Ca1 N3 C44 86.94(15) . . . . ?
C43 Ca1 N3 C44 -15.44(13) . . . . ?
O2 Ca1 N3 C45 63.0(2) . . . . ?
N2 Ca1 N3 C45 -114.80(19) . . . . ?
N4 Ca1 N3 C45 155.9(2) . . . . ?
N1 Ca1 N3 C45 -35.3(2) . . . . ?
C44 Ca1 N3 C45 -143.3(3) . . . . ?
C53 Ca1 N3 C45 179.8(2) . . . . ?
C34 Ca1 N3 C45 -101.49(19) . . . . ?
C25 Ca1 N3 C45 -56.37(19) . . . . ?
C43 Ca1 N3 C45 -158.7(2) . . . . ?
C43 C53 N4 C54 170.9(2) . . . . ?
Ca1 C53 N4 C54 -151.1(2) . . . . ?
C43 C53 N4 Ca1 -38.0(3) . . . . ?
C59 C54 N4 C53 58.8(3) . . . . ?
C55 C54 N4 C53 -121.6(3) . . . . ?
C59 C54 N4 Ca1 -83.3(3) . . . . ?
C55 C54 N4 Ca1 96.3(3) . . . . ?
N3 Ca1 N4 C53 62.81(16) . . . . ?
O2 Ca1 N4 C53 172.31(16) . . . . ?
N2 Ca1 N4 C53 -60.39(16) . . . . ?
N1 Ca1 N4 C53 -8.5(4) . . . . ?
C44 Ca1 N4 C53 39.21(15) . . . . ?
C34 Ca1 N4 C53 -38.07(16) . . . . ?
C25 Ca1 N4 C53 -5.7(2) . . . . ?
C43 Ca1 N4 C53 16.83(14) . . . . ?
N3 Ca1 N4 C54 -152.4(2) . . . . ?
O2 Ca1 N4 C54 -42.9(2) . . . . ?
N2 Ca1 N4 C54 84.4(2) . . . . ?
N1 Ca1 N4 C54 136.3(3) . . . . ?
C44 Ca1 N4 C54 -176.0(2) . . . . ?
C53 Ca1 N4 C54 144.8(3) . . . . ?
C34 Ca1 N4 C54 106.7(2) . . . . ?
C25 Ca1 N4 C54 139.15(19) . . . . ?
C43 Ca1 N4 C54 161.6(2) . . . . ?
C10 C1 O1 C23 1.3(3) . . . . ?
C2 C1 O1 C23 -178.68(19) . . . . ?
C14 C23 O1 C1 4.4(3) . . . . ?
C22 C23 O1 C1 -176.00(19) . . . . ?
C63 C62 O2 C65 4.5(4) . . . . ?
C63 C62 O2 Ca1 -170.3(3) . . . . ?
C64 C65 O2 C62 15.5(5) . . . . ?
C64 C65 O2 Ca1 -169.4(3) . . . . ?
N3 Ca1 O2 C62 121.6(2) . . . . ?
N2 Ca1 O2 C62 -60.7(3) . . . . ?
N4 Ca1 O2 C62 41.9(2) . . . . ?
N1 Ca1 O2 C62 -138.0(2) . . . . ?
C44 Ca1 O2 C62 106.9(2) . . . . ?
C53 Ca1 O2 C62 45.6(3) . . . . ?
C34 Ca1 O2 C62 -84.0(3) . . . . ?
C25 Ca1 O2 C62 -139.5(2) . . . . ?
C43 Ca1 O2 C62 70.5(3) . . . . ?
N3 Ca1 O2 C65 -52.5(3) . . . . ?
N2 Ca1 O2 C65 125.2(3) . . . . ?
N4 Ca1 O2 C65 -132.2(3) . . . . ?
N1 Ca1 O2 C65 48.0(3) . . . . ?
C44 Ca1 O2 C65 -67.1(3) . . . . ?
C53 Ca1 O2 C65 -128.4(3) . . . . ?
C34 Ca1 O2 C65 101.9(3) . . . . ?
C25 Ca1 O2 C65 46.5(3) . . . . ?
C43 Ca1 O2 C65 -103.5(3) . . . . ?
