#------------------------------------------------------------------------------
#$Date: 2026-03-04 12:13:40 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304746 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/04/7720446.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_7720446
loop_
_publ_author_name
'de Vere-Tucker, Matthew'
'Slawin, Alexandra M. Z.'
'Cordes, David B.'
'Stasch, Andreas'
_publ_section_title
;
 Synthesis of heteroleptic calcium amide complexes via manipulation
 of the Schlenk equilibrium.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1708
_journal_page_last               1715
_journal_paper_doi               10.1039/d5dt02949j
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C66 H98 Ca N4, 0.5(C4 H10 O)'
_chemical_formula_sum            'C68 H103 Ca N4 O0.5'
_chemical_formula_weight         1024.67
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-06-04
_audit_creation_method           'by CrystalStructure 4.3'
_audit_update_record
;
2025-12-08 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.774(4)
_cell_angle_beta                 91.907(4)
_cell_angle_gamma                112.633(5)
_cell_formula_units_Z            2
_cell_length_a                   12.7340(6)
_cell_length_b                   13.0655(7)
_cell_length_c                   20.7474(9)
_cell_measurement_reflns_used    6237
_cell_measurement_temperature    173
_cell_measurement_theta_max      21.46
_cell_measurement_theta_min      1.68
_cell_volume                     3183.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2019/3 (Sheldrick, 2015B)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2015A)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1731
_diffrn_reflns_av_unetI/netI     0.1006
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            82754
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.689
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1126.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     709
_refine_ls_number_reflns         9140
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0467P)²+0.9962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5355
_reflns_number_total             9140
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d5dt02949j2.cif
_cod_data_source_block           7
_cod_database_code               7720446
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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 0.31939(5) 0.69403(5) 0.24884(3) 0.02785(19) Uani 1 1 d . . . . .
O83 O 0.0504(8) 0.0114(9) 0.0105(5) 0.118(3) Uani 0.5 1 d D U P A -1
N1 N 0.20510(19) 0.5729(2) 0.16435(11) 0.0286(6) Uani 1 1 d . . . . .
N5 N 0.1572(2) 0.6067(2) 0.31412(12) 0.0309(6) Uani 1 1 d . . . . .
N41 N 0.4146(2) 0.8912(2) 0.25697(12) 0.0300(6) Uani 1 1 d . . . . .
N45 N 0.5048(2) 0.6916(2) 0.27520(11) 0.0286(6) Uani 1 1 d . . . . .
C2 C 0.1124(2) 0.5999(2) 0.16114(14) 0.0286(8) Uani 1 1 d . . . . .
C3 C 0.0618(3) 0.6241(3) 0.21460(15) 0.0323(8) Uani 1 1 d . . . . .
H3 H 0.015382 0.664185 0.204257 0.039 Uiso 1 1 calc R U . . .
C4 C 0.0650(2) 0.6017(2) 0.28167(14) 0.0281(8) Uani 1 1 d . . . . .
C6 C 0.2164(3) 0.5007(3) 0.11371(14) 0.0296(8) Uani 1 1 d . . . . .
C7 C 0.1464(3) 0.3863(3) 0.11381(15) 0.0342(8) Uani 1 1 d . . . . .
C8 C 0.1635(3) 0.3149(3) 0.06914(17) 0.0453(9) Uani 1 1 d . . . . .
H8 H 0.116021 0.238195 0.068913 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2476(3) 0.3526(3) 0.02509(16) 0.0469(10) Uani 1 1 d . . . . .
H9 H 0.259380 0.302226 -0.004445 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3137(3) 0.4631(3) 0.02437(16) 0.0432(9) Uani 1 1 d . . . . .
H10 H 0.371181 0.488786 -0.006370 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3000(3) 0.5397(3) 0.06717(14) 0.0323(8) Uani 1 1 d . . . . .
C12 C 0.0520(3) 0.3374(3) 0.16102(17) 0.0444(9) Uani 1 1 d . . . . .
H12 H 0.053032 0.398278 0.191105 0.053 Uiso 1 1 calc R U . . .
C13 C -0.0652(3) 0.2886(4) 0.1254(2) 0.0770(13) Uani 1 1 d . . . . .
H13A H -0.073142 0.343328 0.095859 0.115 Uiso 1 1 calc R U . . .
H13B H -0.125125 0.269597 0.156771 0.115 Uiso 1 1 calc R U . . .
H13C H -0.072041 0.221605 0.100725 0.115 Uiso 1 1 calc R U . . .
C14 C 0.0667(3) 0.2467(3) 0.20089(19) 0.0655(12) Uani 1 1 d . . . . .
H14A H 0.063070 0.185063 0.172270 0.098 Uiso 1 1 calc R U . . .
H14B H 0.005737 0.220156 0.231608 0.098 Uiso 1 1 calc R U . . .
H14C H 0.140637 0.276441 0.224490 0.098 Uiso 1 1 calc R U . . .
C15 C 0.3709(3) 0.6614(3) 0.05775(15) 0.0393(9) Uani 1 1 d . . . . .
H15 H 0.359740 0.704775 0.095129 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3315(3) 0.7018(3) -0.00433(16) 0.0555(10) Uani 1 1 d . . . . .
H16A H 0.346823 0.664096 -0.041854 0.083 Uiso 1 1 calc R U . . .
H16B H 0.372958 0.782072 -0.007265 0.083 Uiso 1 1 calc R U . . .
H16C H 0.249626 0.684912 -0.003408 0.083 Uiso 1 1 calc R U . . .
C17 C 0.4977(3) 0.6857(3) 0.05491(17) 0.0517(10) Uani 1 1 d . . . . .
H17A H 0.523226 0.658650 0.093816 0.078 Uiso 1 1 calc R U . . .
H17B H 0.540262 0.765871 0.052342 0.078 Uiso 1 1 calc R U . . .
H17C H 0.511209 0.648158 0.016740 0.078 Uiso 1 1 calc R U . . .
C18 C 0.0592(3) 0.6092(3) 0.09538(15) 0.0375(9) Uani 1 1 d . . . . .
H18 H 0.086273 0.569137 0.062644 0.045 Uiso 1 1 calc R U . . .
C19 C -0.0715(3) 0.5615(4) 0.09012(18) 0.0649(12) Uani 1 1 d . . . . .
H19A H -0.101217 0.488968 0.110196 0.097 Uiso 1 1 calc R U . . .
H19B H -0.096952 0.553119 0.044553 0.097 Uiso 1 1 calc R U . . .
H19C H -0.099690 0.612020 0.112253 0.097 Uiso 1 1 calc R U . . .
C20 C 0.1026(3) 0.7315(3) 0.07766(17) 0.0572(11) Uani 1 1 d . . . . .
H20A H 0.072097 0.771611 0.106993 0.086 Uiso 1 1 calc R U . . .
H20B H 0.077508 0.737406 0.033194 0.086 Uiso 1 1 calc R U . . .
H20C H 0.185975 0.763634 0.081428 0.086 Uiso 1 1 calc R U . . .
C21 C -0.0508(2) 0.5635(3) 0.31354(15) 0.0339(8) Uani 1 1 d . . . . .
H21 H -0.036112 0.566875 0.361325 0.041 Uiso 1 1 calc R U . . .
C22 C -0.1186(3) 0.4426(3) 0.29331(18) 0.0546(10) Uani 1 1 d . . . . .
H22A H -0.133086 0.436826 0.246447 0.082 Uiso 1 1 calc R U . . .
H22B H -0.191317 0.415579 0.314814 0.082 Uiso 1 1 calc R U . . .
H22C H -0.075118 0.397813 0.305679 0.082 Uiso 1 1 calc R U . . .
C23 C -0.1216(3) 0.6325(3) 0.29861(18) 0.0550(11) Uani 1 1 d . . . . .
H23A H -0.075164 0.711108 0.307593 0.083 Uiso 1 1 calc R U . . .
H23B H -0.188056 0.608936 0.325635 0.083 Uiso 1 1 calc R U . . .
H23C H -0.147122 0.621518 0.253027 0.083 Uiso 1 1 calc R U . . .
C24 C 0.1523(2) 0.5855(3) 0.38293(15) 0.0344(8) Uani 1 1 d . . . . .
C25 C 0.1525(3) 0.4851(3) 0.40494(16) 0.0375(9) Uani 1 1 d . . . . .
C26 C 0.1588(3) 0.4719(3) 0.47140(18) 0.0480(10) Uani 1 1 d . . . . .
H26 H 0.160528 0.404657 0.487188 0.058 Uiso 1 1 calc R U . . .
C27 C 0.1626(3) 0.5542(4) 0.51449(17) 0.0513(10) Uani 1 1 d . . . . .
H27 H 0.167541 0.543795 0.559554 0.062 Uiso 1 1 calc R U . . .
C28 C 0.1593(3) 0.6513(3) 0.49221(17) 0.0463(10) Uani 1 1 d . . . . .
H28 H 0.161217 0.707425 0.522333 0.056 Uiso 1 1 calc R U . . .
C29 C 0.1533(3) 0.6695(3) 0.42671(16) 0.0382(9) Uani 1 1 d . . . . .
C30 C 0.1500(3) 0.3928(3) 0.35949(16) 0.0403(9) Uani 1 1 d . . . . .
H30 H 0.123959 0.407107 0.315748 0.048 Uiso 1 1 calc R U . . .
C31 C 0.0686(4) 0.2782(3) 0.3793(2) 0.0784(14) Uani 1 1 d . . . . .
H31A H 0.094829 0.260625 0.421100 0.118 Uiso 1 1 calc R U . . .
H31B H 0.066747 0.222481 0.346751 0.118 Uiso 1 1 calc R U . . .
H31C H -0.008054 0.278018 0.382899 0.118 Uiso 1 1 calc R U . . .
C32 C 0.2697(3) 0.3947(4) 0.3547(2) 0.0711(13) Uani 1 1 d . . . . .
H32A H 0.320616 0.467427 0.340204 0.107 Uiso 1 1 calc R U . . .
H32B H 0.268463 0.337013 0.323599 0.107 Uiso 1 1 calc R U . . .
H32C H 0.296981 0.380770 0.397053 0.107 Uiso 1 1 calc R U . . .
C33 C 0.1515(3) 0.7787(3) 0.40525(17) 0.0490(10) Uani 1 1 d . . . . .
H33 H 0.137628 0.773712 0.357369 0.059 Uiso 1 1 calc R U . . .
C34 C 0.0552(4) 0.8059(4) 0.4361(2) 0.0858(15) Uani 1 1 d . . . . .
H34A H -0.017585 0.742678 0.429012 0.129 Uiso 1 1 calc R U . . .
H34B H 0.050299 0.871543 0.416111 0.129 Uiso 1 1 calc R U . . .
H34C H 0.072110 0.820494 0.482498 0.129 Uiso 1 1 calc R U . . .
C35 C 0.2651(4) 0.8722(3) 0.4206(2) 0.0811(14) Uani 1 1 d . . . . .
H35A H 0.284534 0.873569 0.466771 0.122 Uiso 1 1 calc R U . . .
H35B H 0.260388 0.942964 0.409233 0.122 Uiso 1 1 calc R U . . .
H35C H 0.323924 0.860810 0.395692 0.122 Uiso 1 1 calc R U . . .
C42 C 0.4933(3) 0.9107(3) 0.21213(15) 0.0312(8) Uani 1 1 d . . . . .
C43 C 0.5542(3) 0.8427(3) 0.20124(15) 0.0350(8) Uani 1 1 d . . . . .
H43 H 0.586357 0.852046 0.160002 0.042 Uiso 1 1 calc R U . . .
C44 C 0.5781(3) 0.7632(3) 0.23835(15) 0.0312(8) Uani 1 1 d . . . . .
C46 C 0.3985(3) 0.9866(3) 0.28394(15) 0.0344(8) Uani 1 1 d . . . . .
C47 C 0.4810(3) 1.0558(3) 0.32979(16) 0.0418(9) Uani 1 1 d . . . . .
C48 C 0.4607(3) 1.1400(3) 0.36130(18) 0.0557(11) Uani 1 1 d . . . . .
H48 H 0.515035 1.184854 0.393011 0.067 Uiso 1 1 calc R U . . .
C49 C 0.3650(4) 1.1605(3) 0.34822(19) 0.0613(11) Uani 1 1 d . . . . .
H49 H 0.352980 1.218710 0.370563 0.074 Uiso 1 1 calc R U . . .
C50 C 0.2865(3) 1.0960(3) 0.30248(18) 0.0534(10) Uani 1 1 d . . . . .
H50 H 0.220306 1.110869 0.293173 0.064 Uiso 1 1 calc R U . . .
C51 C 0.3010(3) 1.0094(3) 0.26924(16) 0.0400(9) Uani 1 1 d . . . . .
C52 C 0.5910(3) 1.0408(3) 0.34781(19) 0.0595(11) Uani 1 1 d . . . . .
H52 H 0.596529 0.980990 0.319223 0.071 Uiso 1 1 calc R U . . .
C53 C 0.6966(4) 1.1481(4) 0.3393(3) 0.1068(18) Uani 1 1 d . . . . .
H53A H 0.695077 1.173998 0.295253 0.160 Uiso 1 1 calc R U . . .
H53B H 0.765753 1.133282 0.346904 0.160 Uiso 1 1 calc R U . . .
H53C H 0.696220 1.205333 0.370178 0.160 Uiso 1 1 calc R U . . .
C54 C 0.5905(4) 1.0063(4) 0.4172(2) 0.0858(15) Uani 1 1 d . . . . .
H54A H 0.583543 1.063510 0.445753 0.129 Uiso 1 1 calc R U . . .
H54B H 0.661760 0.997011 0.428209 0.129 Uiso 1 1 calc R U . . .
H54C H 0.526006 0.935900 0.422662 0.129 Uiso 1 1 calc R U . . .
C55 C 0.2148(3) 0.9481(3) 0.21579(16) 0.0435(9) Uani 1 1 d . . . . .
H55 H 0.230817 0.882650 0.200968 0.052 Uiso 1 1 calc R U . . .
C56 C 0.2266(3) 1.0249(3) 0.15852(17) 0.0611(11) Uani 1 1 d . . . . .
H56A H 0.210853 1.089391 0.172361 0.092 Uiso 1 1 calc R U . . .
H56B H 0.172243 0.984357 0.123537 0.092 Uiso 1 1 calc R U . . .
H56C H 0.304229 1.049766 0.143202 0.092 Uiso 1 1 calc R U . . .
C57 C 0.0920(3) 0.9070(3) 0.23774(19) 0.0597(11) Uani 1 1 d . . . . .
H57A H 0.085077 0.863200 0.276504 0.090 Uiso 1 1 calc R U . . .
H57B H 0.040231 0.860748 0.203295 0.090 Uiso 1 1 calc R U . . .
H57C H 0.072018 0.970744 0.247465 0.090 Uiso 1 1 calc R U . . .
C58 C 0.5194(3) 1.0098(3) 0.16802(16) 0.0411(9) Uani 1 1 d . . . . .
H58 H 0.482365 1.058276 0.186205 0.049 Uiso 1 1 calc R U . . .
C59 C 0.6454(3) 1.0815(3) 0.1626(2) 0.0748(13) Uani 1 1 d . . . . .
H59A H 0.682674 1.096675 0.205780 0.112 Uiso 1 1 calc R U . . .
H59B H 0.653597 1.151595 0.142725 0.112 Uiso 1 1 calc R U . . .
H59C H 0.680823 1.042221 0.135977 0.112 Uiso 1 1 calc R U . . .
C60 C 0.4646(3) 0.9696(3) 0.10065(17) 0.0576(11) Uani 1 1 d . . . . .
H60A H 0.501853 0.924961 0.080414 0.086 Uiso 1 1 calc R U . . .
H60B H 0.473617 1.033734 0.074146 0.086 Uiso 1 1 calc R U . . .
H60C H 0.383427 0.924381 0.104310 0.086 Uiso 1 1 calc R U . . .
C61 C 0.7022(2) 0.7721(3) 0.23746(15) 0.0379(9) Uani 1 1 d . . . . .
H61 H 0.705072 0.702983 0.256108 0.045 Uiso 1 1 calc R U . . .
C62 C 0.7746(3) 0.8698(3) 0.28195(19) 0.0649(12) Uani 1 1 d . . . . .
H62A H 0.776276 0.939118 0.263598 0.097 Uiso 1 1 calc R U . . .
H62B H 0.852263 0.871984 0.286272 0.097 Uiso 1 1 calc R U . . .
H62C H 0.741484 0.860925 0.324513 0.097 Uiso 1 1 calc R U . . .
C63 C 0.7528(3) 0.7852(4) 0.17125(17) 0.0630(12) Uani 1 1 d . . . . .
H63A H 0.701349 0.727270 0.141547 0.095 Uiso 1 1 calc R U . . .
H63B H 0.826792 0.778439 0.174576 0.095 Uiso 1 1 calc R U . . .
H63C H 0.762808 0.858271 0.154952 0.095 Uiso 1 1 calc R U . . .
C64 C 0.5376(2) 0.6119(3) 0.30966(15) 0.0295(8) Uani 1 1 d . . . . .
C65 C 0.5651(2) 0.6272(3) 0.37615(15) 0.0332(8) Uani 1 1 d . . . . .
C66 C 0.5884(3) 0.5451(3) 0.40849(16) 0.0393(9) Uani 1 1 d . . . . .
H66 H 0.606484 0.554657 0.453541 0.047 Uiso 1 1 calc R U . . .
C67 C 0.5862(3) 0.4509(3) 0.37727(17) 0.0414(9) Uani 1 1 d . . . . .
H67 H 0.602450 0.396055 0.400356 0.050 Uiso 1 1 calc R U . . .
C68 C 0.5599(3) 0.4371(3) 0.31194(16) 0.0390(9) Uani 1 1 d . . . . .
H68 H 0.558092 0.371992 0.290148 0.047 Uiso 1 1 calc R U . . .
C69 C 0.5362(3) 0.5161(3) 0.27733(15) 0.0331(8) Uani 1 1 d . . . . .
C70 C 0.5667(3) 0.7272(3) 0.41412(15) 0.0401(9) Uani 1 1 d . . . . .
H70 H 0.568852 0.785691 0.382960 0.048 Uiso 1 1 calc R U . . .
C71 C 0.6700(4) 0.7756(3) 0.46081(19) 0.0750(13) Uani 1 1 d . . . . .
H71A H 0.667143 0.720839 0.493248 0.112 Uiso 1 1 calc R U . . .
H71B H 0.669460 0.842674 0.482243 0.112 Uiso 1 1 calc R U . . .
H71C H 0.739818 0.794309 0.436943 0.112 Uiso 1 1 calc R U . . .
C72 C 0.4571(3) 0.6963(3) 0.45193(19) 0.0670(12) Uani 1 1 d . . . . .
H72A H 0.390855 0.671509 0.421660 0.101 Uiso 1 1 calc R U . . .
H72B H 0.459263 0.761300 0.476938 0.101 Uiso 1 1 calc R U . . .
H72C H 0.451562 0.636423 0.481257 0.101 Uiso 1 1 calc R U . . .
C73 C 0.5064(3) 0.4923(3) 0.20566(15) 0.0423(9) Uani 1 1 d . . . . .
H73 H 0.497017 0.558690 0.187124 0.051 Uiso 1 1 calc R U . . .
C74 C 0.6007(4) 0.4726(4) 0.16945(18) 0.0721(13) Uani 1 1 d . . . . .
H74A H 0.673494 0.534876 0.178508 0.108 Uiso 1 1 calc R U . . .
H74B H 0.582167 0.466554 0.122970 0.108 Uiso 1 1 calc R U . . .
H74C H 0.606570 0.403750 0.183805 0.108 Uiso 1 1 calc R U . . .
C75 C 0.3952(3) 0.3936(3) 0.19367(18) 0.0665(12) Uani 1 1 d . . . . .
H75A H 0.400769 0.328099 0.213432 0.100 Uiso 1 1 calc R U . . .
H75B H 0.379558 0.379697 0.147114 0.100 Uiso 1 1 calc R U . . .
H75C H 0.333327 0.409214 0.212705 0.100 Uiso 1 1 calc R U . . .
C81 C -0.1491(10) -0.0459(14) 0.0287(8) 0.128(6) Uani 0.5 1 d D U P A -1
H81A H -0.215693 -0.027434 0.019665 0.193 Uiso 0.5 1 calc R U P A -1
H81B H -0.163812 -0.120352 0.011113 0.193 Uiso 0.5 1 calc R U P A -1
H81C H -0.134212 -0.043931 0.075440 0.193 Uiso 0.5 1 calc R U P A -1
C82 C -0.0458(11) 0.0381(12) -0.0026(9) 0.130(6) Uani 0.5 1 d D U P A -1
H82A H -0.060754 0.037028 -0.049773 0.156 Uiso 0.5 1 calc R U P A -1
H82B H -0.031081 0.113637 0.014713 0.156 Uiso 0.5 1 calc R U P A -1
C84 C 0.1170(11) 0.0214(16) -0.0456(5) 0.137(6) Uani 0.5 1 d D U P A -1
H84A H 0.126160 0.089994 -0.068557 0.164 Uiso 0.5 1 calc R U P A -1
H84B H 0.080296 -0.043119 -0.075613 0.164 Uiso 0.5 1 calc R U P A -1
C85 C 0.2328(9) 0.0252(13) -0.0193(6) 0.158(6) Uani 0.5 1 d D U P A -1
H85A H 0.282983 0.032038 -0.055157 0.238 Uiso 0.5 1 calc R U P A -1
H85B H 0.267423 0.089197 0.010573 0.238 Uiso 0.5 1 calc R U P A -1
H85C H 0.221842 -0.043095 0.003560 0.238 Uiso 0.5 1 calc R U P A -1
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Ca Ca 0.2262 0.3064
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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 N41 132.06(8) . . ?
N1 Ca1 N5 85.13(8) . . ?
N41 Ca1 N5 118.20(9) . . ?
N1 Ca1 N45 118.49(8) . . ?
N41 Ca1 N45 85.13(8) . . ?
N5 Ca1 N45 122.66(9) . . ?
C82 O83 C84 112.0(6) . . ?
C2 N1 C6 117.8(2) . . ?
C2 N1 Ca1 102.33(17) . . ?
C6 N1 Ca1 138.74(18) . . ?
C4 N5 C24 119.6(2) . . ?
C4 N5 Ca1 108.77(19) . . ?
C24 N5 Ca1 130.01(18) . . ?
C42 N41 C46 116.9(3) . . ?
C42 N41 Ca1 101.93(18) . . ?
C46 N41 Ca1 139.68(19) . . ?
C44 N45 C64 119.5(2) . . ?
C44 N45 Ca1 107.46(18) . . ?
C64 N45 Ca1 131.09(19) . . ?
N1 C2 C3 124.4(3) . . ?
N1 C2 C18 119.9(3) . . ?
C3 C2 C18 115.8(3) . . ?
C2 C3 C4 133.7(3) . . ?
C2 C3 H3 113.2 . . ?
C4 C3 H3 113.2 . . ?
N5 C4 C3 123.8(3) . . ?
N5 C4 C21 121.2(3) . . ?
C3 C4 C21 115.0(3) . . ?
C11 C6 C7 119.2(3) . . ?
C11 C6 N1 121.9(3) . . ?
C7 C6 N1 118.7(3) . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 C12 118.0(3) . . ?
C6 C7 C12 122.8(3) . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 122.3(3) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C6 118.6(3) . . ?
C10 C11 C15 117.5(3) . . ?
C6 C11 C15 123.8(3) . . ?
C14 C12 C7 112.6(3) . . ?
C14 C12 C13 108.1(3) . . ?
C7 C12 C13 110.9(3) . . ?
C14 C12 H12 108.3 . . ?
C7 C12 H12 108.3 . . ?
C13 C12 H12 108.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 112.7(3) . . ?
C11 C15 C16 110.7(3) . . ?
C17 C15 C16 108.9(3) . . ?
C11 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
C16 C15 H15 108.1 . . ?
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 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C2 108.9(3) . . ?
C20 C18 C19 108.4(3) . . ?
C2 C18 C19 115.9(3) . . ?
C20 C18 H18 107.8 . . ?
C2 C18 H18 107.8 . . ?
C19 C18 H18 107.8 . . ?
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 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 109.7(3) . . ?
C22 C21 C4 108.1(2) . . ?
C23 C21 C4 115.4(3) . . ?
C22 C21 H21 107.8 . . ?
C23 C21 H21 107.8 . . ?
C4 C21 H21 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 120.9(3) . . ?
C25 C24 N5 119.8(3) . . ?
C29 C24 N5 119.2(3) . . ?
C26 C25 C24 118.2(3) . . ?
C26 C25 C30 119.5(3) . . ?
C24 C25 C30 122.3(3) . . ?
C27 C26 C25 121.4(4) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 121.6(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C24 118.2(3) . . ?
C28 C29 C33 119.0(3) . . ?
C24 C29 C33 122.8(3) . . ?
C25 C30 C32 109.6(3) . . ?
C25 C30 C31 113.1(3) . . ?
C32 C30 C31 110.0(3) . . ?
C25 C30 H30 108.0 . . ?
C32 C30 H30 108.0 . . ?
C31 C30 H30 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 C35 110.8(3) . . ?
C29 C33 C34 112.5(3) . . ?
C35 C33 C34 109.6(3) . . ?
C29 C33 H33 108.0 . . ?
C35 C33 H33 108.0 . . ?
C34 C33 H33 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N41 C42 C43 123.7(3) . . ?
N41 C42 C58 120.3(3) . . ?
C43 C42 C58 115.9(3) . . ?
C42 C43 C44 134.1(3) . . ?
C42 C43 H43 113.0 . . ?
C44 C43 H43 113.0 . . ?
N45 C44 C43 124.2(3) . . ?
N45 C44 C61 120.6(3) . . ?
C43 C44 C61 115.0(3) . . ?
C51 C46 C47 118.9(3) . . ?
C51 C46 N41 122.6(3) . . ?
C47 C46 N41 118.5(3) . . ?
C48 C47 C46 119.1(3) . . ?
C48 C47 C52 117.6(3) . . ?
C46 C47 C52 123.2(3) . . ?
C49 C48 C47 122.0(4) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C48 C49 C50 119.2(3) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C49 C50 C51 121.9(3) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C46 118.8(3) . . ?
C50 C51 C55 118.5(3) . . ?
C46 C51 C55 122.6(3) . . ?
C54 C52 C47 110.3(3) . . ?
C54 C52 C53 108.8(4) . . ?
C47 C52 C53 111.8(3) . . ?
C54 C52 H52 108.6 . . ?
C47 C52 H52 108.6 . . ?
C53 C52 H52 108.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 C57 112.5(3) . . ?
C51 C55 C56 109.7(3) . . ?
C57 C55 C56 108.8(3) . . ?
C51 C55 H55 108.6 . . ?
C57 C55 H55 108.6 . . ?
C56 C55 H55 108.6 . . ?
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 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C42 115.1(3) . . ?
C59 C58 C60 109.8(3) . . ?
C42 C58 C60 109.7(3) . . ?
C59 C58 H58 107.3 . . ?
C42 C58 H58 107.3 . . ?
C60 C58 H58 107.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C63 C61 C62 109.9(3) . . ?
C63 C61 C44 115.4(3) . . ?
C62 C61 C44 107.8(3) . . ?
C63 C61 H61 107.8 . . ?
C62 C61 H61 107.8 . . ?
C44 C61 H61 107.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C69 119.7(3) . . ?
C65 C64 N45 120.2(3) . . ?
C69 C64 N45 120.1(3) . . ?
C66 C65 C64 118.6(3) . . ?
C66 C65 C70 118.9(3) . . ?
C64 C65 C70 122.5(3) . . ?
C67 C66 C65 122.0(3) . . ?
C67 C66 H66 119.0 . . ?
C65 C66 H66 119.0 . . ?
C66 C67 C68 118.9(3) . . ?
C66 C67 H67 120.5 . . ?
C68 C67 H67 120.5 . . ?
C67 C68 C69 121.5(3) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 H68 119.3 . . ?
C68 C69 C64 119.3(3) . . ?
C68 C69 C73 117.4(3) . . ?
C64 C69 C73 123.2(3) . . ?
C65 C70 C71 112.7(3) . . ?
C65 C70 C72 109.9(3) . . ?
C71 C70 C72 109.3(3) . . ?
C65 C70 H70 108.3 . . ?
C71 C70 H70 108.3 . . ?
C72 C70 H70 108.3 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C75 C73 C69 111.7(3) . . ?
C75 C73 C74 109.2(3) . . ?
C69 C73 C74 112.4(3) . . ?
C75 C73 H73 107.8 . . ?
C69 C73 H73 107.8 . . ?
C74 C73 H73 107.8 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O83 C82 C81 109.4(7) . . ?
O83 C82 H82A 109.8 . . ?
C81 C82 H82A 109.8 . . ?
O83 C82 H82B 109.8 . . ?
C81 C82 H82B 109.8 . . ?
H82A C82 H82B 108.2 . . ?
O83 C84 C85 105.0(6) . . ?
O83 C84 H84A 110.7 . . ?
C85 C84 H84A 110.7 . . ?
O83 C84 H84B 110.7 . . ?
C85 C84 H84B 110.7 . . ?
H84A C84 H84B 108.8 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 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 N1 2.383(2) . ?
Ca1 N41 2.389(3) . ?
Ca1 N5 2.412(2) . ?
Ca1 N45 2.418(2) . ?
O83 C82 1.418(5) . ?
O83 C84 1.440(6) . ?
N1 C2 1.356(4) . ?
N1 C6 1.450(4) . ?
N5 C4 1.313(4) . ?
N5 C24 1.457(4) . ?
N41 C42 1.345(4) . ?
N41 C46 1.446(4) . ?
N45 C44 1.314(4) . ?
N45 C64 1.450(4) . ?
C2 C3 1.393(4) . ?
C2 C18 1.530(4) . ?
C3 C4 1.429(4) . ?
C3 H3 0.9500 . ?
C4 C21 1.538(4) . ?
C6 C11 1.410(4) . ?
C6 C7 1.415(4) . ?
C7 C8 1.387(4) . ?
C7 C12 1.522(4) . ?
C8 C9 1.377(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.364(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(4) . ?
C10 H10 0.9500 . ?
C11 C15 1.516(4) . ?
C12 C14 1.520(5) . ?
C12 C13 1.538(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.525(4) . ?
C15 C16 1.539(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.530(5) . ?
C18 C19 1.535(4) . ?
C18 H18 1.0000 . ?
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 1.525(4) . ?
C21 C23 1.528(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.396(4) . ?
C24 C29 1.411(4) . ?
C25 C26 1.395(5) . ?
C25 C30 1.510(4) . ?
C26 C27 1.374(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(4) . ?
C28 H28 0.9500 . ?
C29 C33 1.509(5) . ?
C30 C32 1.522(5) . ?
C30 C31 1.529(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.511(5) . ?
C33 C34 1.556(5) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C42 C43 1.406(4) . ?
C42 C58 1.532(4) . ?
C43 C44 1.419(4) . ?
C43 H43 0.9500 . ?
C44 C61 1.540(4) . ?
C46 C51 1.410(4) . ?
C46 C47 1.416(4) . ?
C47 C48 1.384(5) . ?
C47 C52 1.522(5) . ?
C48 C49 1.364(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.370(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.392(4) . ?
C50 H50 0.9500 . ?
C51 C55 1.515(4) . ?
C52 C54 1.515(5) . ?
C52 C53 1.543(6) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.533(5) . ?
C55 C56 1.539(5) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.523(5) . ?
C58 C60 1.533(5) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.520(4) . ?
C61 C62 1.529(5) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.405(4) . ?
C64 C69 1.406(4) . ?
C65 C66 1.392(4) . ?
C65 C70 1.511(4) . ?
C66 C67 1.374(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.378(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.385(4) . ?
C68 H68 0.9500 . ?
C69 C73 1.520(4) . ?
C70 C71 1.526(5) . ?
C70 C72 1.540(5) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C75 1.514(5) . ?
C73 C74 1.538(5) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C81 C82 1.523(6) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C84 C85 1.537(6) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 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 150.7(3) . . . . ?
Ca1 N1 C2 C3 -39.1(3) . . . . ?
C6 N1 C2 C18 -31.5(4) . . . . ?
Ca1 N1 C2 C18 138.7(2) . . . . ?
N1 C2 C3 C4 -19.6(5) . . . . ?
C18 C2 C3 C4 162.5(3) . . . . ?
C24 N5 C4 C3 178.1(3) . . . . ?
Ca1 N5 C4 C3 11.4(4) . . . . ?
C24 N5 C4 C21 -5.6(4) . . . . ?
Ca1 N5 C4 C21 -172.3(2) . . . . ?
C2 C3 C4 N5 39.4(5) . . . . ?
C2 C3 C4 C21 -137.1(3) . . . . ?
C2 N1 C6 C11 109.7(3) . . . . ?
Ca1 N1 C6 C11 -55.7(4) . . . . ?
C2 N1 C6 C7 -74.7(4) . . . . ?
Ca1 N1 C6 C7 119.9(3) . . . . ?
C11 C6 C7 C8 1.5(4) . . . . ?
N1 C6 C7 C8 -174.3(3) . . . . ?
C11 C6 C7 C12 -178.3(3) . . . . ?
N1 C6 C7 C12 5.9(4) . . . . ?
C6 C7 C8 C9 0.6(5) . . . . ?
C12 C7 C8 C9 -179.6(3) . . . . ?
C7 C8 C9 C10 -1.7(5) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C9 C10 C11 C6 1.5(5) . . . . ?
C9 C10 C11 C15 -174.4(3) . . . . ?
C7 C6 C11 C10 -2.5(4) . . . . ?
N1 C6 C11 C10 173.1(3) . . . . ?
C7 C6 C11 C15 173.1(3) . . . . ?
N1 C6 C11 C15 -11.2(4) . . . . ?
C8 C7 C12 C14 57.5(4) . . . . ?
C6 C7 C12 C14 -122.7(3) . . . . ?
C8 C7 C12 C13 -63.9(4) . . . . ?
C6 C7 C12 C13 116.0(3) . . . . ?
C10 C11 C15 C17 -53.0(4) . . . . ?
C6 C11 C15 C17 131.3(3) . . . . ?
C10 C11 C15 C16 69.2(4) . . . . ?
C6 C11 C15 C16 -106.5(3) . . . . ?
N1 C2 C18 C20 -98.1(3) . . . . ?
C3 C2 C18 C20 79.9(3) . . . . ?
N1 C2 C18 C19 139.4(3) . . . . ?
C3 C2 C18 C19 -42.6(4) . . . . ?
N5 C4 C21 C22 -100.3(3) . . . . ?
C3 C4 C21 C22 76.3(3) . . . . ?
N5 C4 C21 C23 136.4(3) . . . . ?
C3 C4 C21 C23 -47.0(4) . . . . ?
C4 N5 C24 C25 105.1(3) . . . . ?
Ca1 N5 C24 C25 -91.4(3) . . . . ?
C4 N5 C24 C29 -78.1(4) . . . . ?
Ca1 N5 C24 C29 85.4(3) . . . . ?
C29 C24 C25 C26 -2.8(4) . . . . ?
N5 C24 C25 C26 173.9(3) . . . . ?
C29 C24 C25 C30 179.2(3) . . . . ?
N5 C24 C25 C30 -4.0(4) . . . . ?
C24 C25 C26 C27 1.2(5) . . . . ?
C30 C25 C26 C27 179.2(3) . . . . ?
C25 C26 C27 C28 0.5(5) . . . . ?
C26 C27 C28 C29 -0.6(5) . . . . ?
C27 C28 C29 C24 -0.9(5) . . . . ?
C27 C28 C29 C33 -179.2(3) . . . . ?
C25 C24 C29 C28 2.7(5) . . . . ?
N5 C24 C29 C28 -174.1(3) . . . . ?
C25 C24 C29 C33 -179.1(3) . . . . ?
N5 C24 C29 C33 4.1(4) . . . . ?
C26 C25 C30 C32 -78.1(4) . . . . ?
C24 C25 C30 C32 99.9(4) . . . . ?
C26 C25 C30 C31 45.1(4) . . . . ?
C24 C25 C30 C31 -137.0(3) . . . . ?
C28 C29 C33 C35 68.7(4) . . . . ?
C24 C29 C33 C35 -109.5(4) . . . . ?
C28 C29 C33 C34 -54.3(4) . . . . ?
C24 C29 C33 C34 127.5(4) . . . . ?
C46 N41 C42 C43 151.6(3) . . . . ?
Ca1 N41 C42 C43 -39.4(3) . . . . ?
C46 N41 C42 C58 -29.9(4) . . . . ?
Ca1 N41 C42 C58 139.1(2) . . . . ?
N41 C42 C43 C44 -19.9(6) . . . . ?
C58 C42 C43 C44 161.6(3) . . . . ?
C64 N45 C44 C43 178.3(3) . . . . ?
Ca1 N45 C44 C43 12.4(4) . . . . ?
C64 N45 C44 C61 -7.0(4) . . . . ?
Ca1 N45 C44 C61 -172.9(2) . . . . ?
C42 C43 C44 N45 39.4(6) . . . . ?
C42 C43 C44 C61 -135.6(4) . . . . ?
C42 N41 C46 C51 108.0(3) . . . . ?
Ca1 N41 C46 C51 -55.1(4) . . . . ?
C42 N41 C46 C47 -75.8(4) . . . . ?
Ca1 N41 C46 C47 121.0(3) . . . . ?
C51 C46 C47 C48 3.4(5) . . . . ?
N41 C46 C47 C48 -172.9(3) . . . . ?
C51 C46 C47 C52 -178.2(3) . . . . ?
N41 C46 C47 C52 5.5(5) . . . . ?
C46 C47 C48 C49 -2.0(6) . . . . ?
C52 C47 C48 C49 179.6(4) . . . . ?
C47 C48 C49 C50 -0.1(6) . . . . ?
C48 C49 C50 C51 0.6(6) . . . . ?
C49 C50 C51 C46 1.0(6) . . . . ?
C49 C50 C51 C55 -175.3(4) . . . . ?
C47 C46 C51 C50 -3.0(5) . . . . ?
N41 C46 C51 C50 173.2(3) . . . . ?
C47 C46 C51 C55 173.1(3) . . . . ?
N41 C46 C51 C55 -10.7(5) . . . . ?
C48 C47 C52 C54 64.9(4) . . . . ?
C46 C47 C52 C54 -113.5(4) . . . . ?
C48 C47 C52 C53 -56.3(5) . . . . ?
C46 C47 C52 C53 125.3(4) . . . . ?
C50 C51 C55 C57 -52.2(4) . . . . ?
C46 C51 C55 C57 131.7(3) . . . . ?
C50 C51 C55 C56 69.0(4) . . . . ?
C46 C51 C55 C56 -107.0(4) . . . . ?
N41 C42 C58 C59 131.4(3) . . . . ?
C43 C42 C58 C59 -50.0(4) . . . . ?
N41 C42 C58 C60 -104.2(3) . . . . ?
C43 C42 C58 C60 74.4(3) . . . . ?
N45 C44 C61 C63 138.3(3) . . . . ?
C43 C44 C61 C63 -46.5(4) . . . . ?
N45 C44 C61 C62 -98.5(3) . . . . ?
C43 C44 C61 C62 76.7(3) . . . . ?
C44 N45 C64 C65 103.8(3) . . . . ?
Ca1 N45 C64 C65 -94.2(3) . . . . ?
C44 N45 C64 C69 -79.5(4) . . . . ?
Ca1 N45 C64 C69 82.5(3) . . . . ?
C69 C64 C65 C66 -1.1(4) . . . . ?
N45 C64 C65 C66 175.6(3) . . . . ?
C69 C64 C65 C70 -179.1(3) . . . . ?
N45 C64 C65 C70 -2.4(4) . . . . ?
C64 C65 C66 C67 0.6(5) . . . . ?
C70 C65 C66 C67 178.6(3) . . . . ?
C65 C66 C67 C68 0.0(5) . . . . ?
C66 C67 C68 C69 0.1(5) . . . . ?
C67 C68 C69 C64 -0.7(5) . . . . ?
C67 C68 C69 C73 -179.1(3) . . . . ?
C65 C64 C69 C68 1.2(4) . . . . ?
N45 C64 C69 C68 -175.5(3) . . . . ?
C65 C64 C69 C73 179.5(3) . . . . ?
N45 C64 C69 C73 2.8(4) . . . . ?
C66 C65 C70 C71 45.6(4) . . . . ?
C64 C65 C70 C71 -136.4(3) . . . . ?
C66 C65 C70 C72 -76.6(4) . . . . ?
C64 C65 C70 C72 101.4(4) . . . . ?
C68 C69 C73 C75 65.6(4) . . . . ?
C64 C69 C73 C75 -112.7(4) . . . . ?
C68 C69 C73 C74 -57.4(4) . . . . ?
C64 C69 C73 C74 124.3(3) . . . . ?
C84 O83 C82 C81 137.0(15) . . . . ?
C82 O83 C84 C85 163.2(11) . . . . ?
