#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:56:38 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252721 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/62/7126273.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_7126273
loop_
_publ_author_name
'Shi, Xianghui'
'Hou, Cuiping'
'Zhao, Lanxiao'
'Deng, Peng'
'Cheng, Jianhua'
_publ_section_title
;
 Mononuclear calcium complex as effective catalyst for alkenes
 hydrogenation.
;
_journal_issue                   38
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5162
_journal_page_last               5165
_journal_paper_doi               10.1039/d0cc01745k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C62 H83 B Ca N6'
_chemical_formula_sum            'C62 H83 B Ca N6'
_chemical_formula_weight         963.23
_chemical_name_common            '[(TpAd,iPr)Ca(Ph2CCH3)]'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   iterative
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-21 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                96.695(2)
_cell_angle_beta                 94.947(2)
_cell_angle_gamma                101.734(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7488(13)
_cell_length_b                   15.0579(15)
_cell_length_c                   15.7679(17)
_cell_measurement_reflns_used    1334
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.390
_cell_measurement_theta_min      1.309
_cell_volume                     2695.2(5)
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2014)'
_computing_publication_material
'WinGX publication routines (Farrugia, 2018/2)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.1209
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13974
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.776
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Sheldrick, G. M. SADABS, Version 2.10; Bruker AXS, Inc.: Madison, WI 2003.'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1044
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         9305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0490P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5336
_reflns_number_total             9305
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01745k2.cif
_cod_data_source_block           D004
_cod_depositor_comments
'Adding full bibliography for 7126271--7126274.cif.'
_cod_database_code               7126273
_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   0.964
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7465(3) 0.4205(3) 0.4326(2) 0.0408(10) Uani 1 1 d . . . . .
H1A H 0.789285 0.406683 0.383752 0.061 Uiso 1 1 calc R U . . .
H1B H 0.776584 0.395408 0.482384 0.061 Uiso 1 1 calc R U . . .
H1C H 0.757110 0.487035 0.446641 0.061 Uiso 1 1 calc R U . . .
C2 C 0.6163(3) 0.3775(2) 0.4091(2) 0.0306(9) Uani 1 1 d . . . . .
C3 C 0.5549(3) 0.4078(2) 0.3407(2) 0.0298(9) Uani 1 1 d . . . . .
C4 C 0.6153(4) 0.4614(2) 0.2818(2) 0.0374(10) Uani 1 1 d . . . . .
H4 H 0.698328 0.478726 0.290181 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5553(4) 0.4885(3) 0.2129(3) 0.0475(12) Uani 1 1 d . . . . .
H5 H 0.598501 0.525441 0.176670 0.057 Uiso 1 1 calc R U . . .
C6 C 0.4366(4) 0.4640(3) 0.1954(3) 0.0531(12) Uani 1 1 d . . . . .
H6 H 0.396956 0.484309 0.148796 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3753(4) 0.4082(3) 0.2484(3) 0.0467(11) Uani 1 1 d . . . . .
H7 H 0.292720 0.388749 0.236581 0.056 Uiso 1 1 calc R U . . .
C8 C 0.4322(4) 0.3806(2) 0.3174(2) 0.0378(10) Uani 1 1 d . . . . .
H8 H 0.387204 0.341445 0.351040 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5582(3) 0.3412(2) 0.4822(2) 0.0294(9) Uani 1 1 d . . . . .
C10 C 0.6019(3) 0.2773(3) 0.5260(2) 0.0395(10) Uani 1 1 d . . . . .
H10 H 0.665864 0.254275 0.506255 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5541(4) 0.2468(3) 0.5974(3) 0.0482(11) Uani 1 1 d . . . . .
H11 H 0.585633 0.203543 0.626013 0.058 Uiso 1 1 calc R U . . .
C12 C 0.4610(4) 0.2789(3) 0.6270(2) 0.0493(12) Uani 1 1 d . . . . .
H12 H 0.428005 0.257926 0.675880 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4164(4) 0.3415(3) 0.5851(3) 0.0456(11) Uani 1 1 d . . . . .
H13 H 0.351769 0.363417 0.604918 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4646(3) 0.3729(2) 0.5142(2) 0.0360(10) Uani 1 1 d . . . . .
H14 H 0.433226 0.416993 0.486818 0.043 Uiso 1 1 calc R U . . .
C20 C 0.9146(4) 0.2230(3) 0.4820(2) 0.0452(11) Uani 1 1 d . . . . .
H20A H 0.938319 0.184294 0.523123 0.068 Uiso 1 1 calc R U . . .
H20B H 0.899252 0.278720 0.513282 0.068 Uiso 1 1 calc R U . . .
H20C H 0.843528 0.189426 0.445646 0.068 Uiso 1 1 calc R U . . .
C21 C 1.1276(3) 0.2936(3) 0.4806(2) 0.0405(10) Uani 1 1 d . . . . .
H21A H 1.145691 0.253340 0.522026 0.061 Uiso 1 1 calc R U . . .
H21B H 1.190355 0.303991 0.443468 0.061 Uiso 1 1 calc R U . . .
H21C H 1.120705 0.352294 0.511504 0.061 Uiso 1 1 calc R U . . .
C22 C 1.0125(3) 0.2488(2) 0.4259(2) 0.0311(9) Uani 1 1 d . . . . .
H22 H 1.023667 0.190794 0.393163 0.037 Uiso 1 1 calc R U . . .
C23 C 0.9814(3) 0.3082(2) 0.3615(2) 0.0259(8) Uani 1 1 d . . . . .
C24 C 1.0275(3) 0.3976(2) 0.3549(2) 0.0303(9) Uani 1 1 d . . . . .
H24 H 1.089949 0.437663 0.391672 0.036 Uiso 1 1 calc R U . . .
C25 C 0.9643(3) 0.4188(2) 0.2828(2) 0.0279(9) Uani 1 1 d . . . . .
C26 C 0.9856(3) 0.5066(2) 0.2433(2) 0.0319(9) Uani 1 1 d . . . . .
C27 C 0.9707(4) 0.5873(2) 0.3072(2) 0.0418(11) Uani 1 1 d . . . . .
H27A H 1.025222 0.593283 0.360048 0.050 Uiso 1 1 calc R U . . .
H27B H 0.889889 0.575888 0.323142 0.050 Uiso 1 1 calc R U . . .
C28 C 0.9028(4) 0.4995(2) 0.1613(2) 0.0379(10) Uani 1 1 d . . . . .
H28A H 0.820801 0.487781 0.174893 0.045 Uiso 1 1 calc R U . . .
H28B H 0.911811 0.447627 0.119555 0.045 Uiso 1 1 calc R U . . .
C29 C 1.1122(4) 0.5264(2) 0.2206(3) 0.0456(11) Uani 1 1 d . . . . .
H29A H 1.166903 0.531440 0.273228 0.055 Uiso 1 1 calc R U . . .
H29B H 1.123798 0.474990 0.179453 0.055 Uiso 1 1 calc R U . . .
C30 C 1.1388(4) 0.6145(3) 0.1814(3) 0.0611(14) Uani 1 1 d . . . . .
H30 H 1.221475 0.626359 0.167266 0.073 Uiso 1 1 calc R U . . .
C31 C 1.1218(5) 0.6939(3) 0.2454(3) 0.0730(16) Uani 1 1 d . . . . .
H31A H 1.175823 0.699972 0.298573 0.088 Uiso 1 1 calc R U . . .
H31B H 1.139998 0.751766 0.220422 0.088 Uiso 1 1 calc R U . . .
C32 C 0.9957(5) 0.6764(3) 0.2669(3) 0.0579(14) Uani 1 1 d . . . . .
H32 H 0.985002 0.728429 0.308722 0.069 Uiso 1 1 calc R U . . .
C33 C 0.9125(5) 0.6671(3) 0.1861(3) 0.0626(14) Uani 1 1 d . . . . .
H33A H 0.926879 0.725048 0.160886 0.075 Uiso 1 1 calc R U . . .
H33B H 0.830775 0.654580 0.200219 0.075 Uiso 1 1 calc R U . . .
C34 C 0.9302(4) 0.5892(3) 0.1213(3) 0.0496(12) Uani 1 1 d . . . . .
H34 H 0.875758 0.583826 0.067746 0.060 Uiso 1 1 calc R U . . .
C35 C 1.0556(4) 0.6063(3) 0.0996(3) 0.0618(14) Uani 1 1 d . . . . .
H35A H 1.073364 0.663436 0.073315 0.074 Uiso 1 1 calc R U . . .
H35B H 1.065987 0.555121 0.057632 0.074 Uiso 1 1 calc R U . . .
C40 C 0.8674(4) -0.0815(3) 0.3830(3) 0.0621(14) Uani 1 1 d . . . . .
H40A H 0.936500 -0.108684 0.383760 0.093 Uiso 1 1 calc R U . . .
H40B H 0.865336 -0.048187 0.439869 0.093 Uiso 1 1 calc R U . . .
H40C H 0.796632 -0.130050 0.368208 0.093 Uiso 1 1 calc R U . . .
C41 C 0.8854(3) -0.0652(3) 0.2284(2) 0.0430(11) Uani 1 1 d . . . . .
H41A H 0.954408 -0.092293 0.232487 0.065 Uiso 1 1 calc R U . . .
H41B H 0.815343 -0.113629 0.209535 0.065 Uiso 1 1 calc R U . . .
H41C H 0.893981 -0.021459 0.186739 0.065 Uiso 1 1 calc R U . . .
C42 C 0.8735(3) -0.0156(2) 0.3164(2) 0.0278(9) Uani 1 1 d . . . . .
H42 H 0.944901 0.034350 0.333734 0.033 Uiso 1 1 calc R U . . .
C43 C 0.7681(3) 0.0276(2) 0.3136(2) 0.0238(8) Uani 1 1 d . . . . .
C44 C 0.6560(3) -0.0059(2) 0.3318(2) 0.0268(9) Uani 1 1 d . . . . .
H44 H 0.626985 -0.063874 0.349047 0.032 Uiso 1 1 calc R U . . .
C45 C 0.5933(3) 0.0624(2) 0.3196(2) 0.0235(8) Uani 1 1 d . . . . .
C46 C 0.4643(3) 0.0568(2) 0.3224(2) 0.0231(8) Uani 1 1 d . . . . .
C47 C 0.3954(3) -0.0192(2) 0.2523(2) 0.0317(9) Uani 1 1 d . . . . .
H47A H 0.416704 -0.004747 0.195257 0.038 Uiso 1 1 calc R U . . .
H47B H 0.416531 -0.078058 0.261200 0.038 Uiso 1 1 calc R U . . .
C48 C 0.4280(3) 0.1469(2) 0.3075(2) 0.0303(9) Uani 1 1 d . . . . .
H48A H 0.470627 0.196818 0.352419 0.036 Uiso 1 1 calc R U . . .
H48B H 0.449060 0.163179 0.250939 0.036 Uiso 1 1 calc R U . . .
C49 C 0.4283(3) 0.0323(2) 0.4097(2) 0.0302(9) Uani 1 1 d . . . . .
H49A H 0.450789 -0.025691 0.420319 0.036 Uiso 1 1 calc R U . . .
H49B H 0.470223 0.081000 0.455997 0.036 Uiso 1 1 calc R U . . .
C50 C 0.2961(3) 0.0217(3) 0.4116(2) 0.0375(10) Uani 1 1 d . . . . .
H50 H 0.274542 0.005647 0.468796 0.045 Uiso 1 1 calc R U . . .
C51 C 0.2310(3) -0.0538(3) 0.3409(2) 0.0409(10) Uani 1 1 d . . . . .
H51A H 0.145541 -0.061115 0.342386 0.049 Uiso 1 1 calc R U . . .
H51B H 0.252129 -0.112591 0.350071 0.049 Uiso 1 1 calc R U . . .
C52 C 0.2636(3) -0.0287(3) 0.2539(2) 0.0366(10) Uani 1 1 d . . . . .
H52 H 0.221066 -0.078266 0.207517 0.044 Uiso 1 1 calc R U . . .
C53 C 0.2295(3) 0.0611(2) 0.2392(2) 0.0387(10) Uani 1 1 d . . . . .
H53A H 0.144150 0.054767 0.240254 0.046 Uiso 1 1 calc R U . . .
H53B H 0.249525 0.076952 0.182362 0.046 Uiso 1 1 calc R U . . .
C54 C 0.2954(3) 0.1367(3) 0.3100(3) 0.0391(10) Uani 1 1 d . . . . .
H54 H 0.273308 0.195791 0.300618 0.047 Uiso 1 1 calc R U . . .
C55 C 0.2641(3) 0.1128(3) 0.3973(2) 0.0405(10) Uani 1 1 d . . . . .
H55A H 0.179299 0.108086 0.400160 0.049 Uiso 1 1 calc R U . . .
H55B H 0.307236 0.161785 0.443015 0.049 Uiso 1 1 calc R U . . .
C60 C 1.0785(3) 0.2319(3) 0.1124(3) 0.0476(11) Uani 1 1 d . . . . .
H60A H 1.156225 0.218281 0.109226 0.071 Uiso 1 1 calc R U . . .
H60B H 1.070583 0.281476 0.078777 0.071 Uiso 1 1 calc R U . . .
H60C H 1.068603 0.250673 0.172502 0.071 Uiso 1 1 calc R U . . .
C61 C 1.0023(4) 0.1124(3) -0.0160(2) 0.0453(11) Uani 1 1 d . . . . .
H61A H 1.081347 0.100936 -0.017443 0.068 Uiso 1 1 calc R U . . .
H61B H 0.944637 0.055473 -0.036793 0.068 Uiso 1 1 calc R U . . .
H61C H 0.991951 0.158846 -0.052903 0.068 Uiso 1 1 calc R U . . .
C62 C 0.9851(3) 0.1465(3) 0.0763(2) 0.0341(9) Uani 1 1 d . . . . .
H62 H 0.993366 0.097302 0.112415 0.041 Uiso 1 1 calc R U . . .
C63 C 0.8648(3) 0.1644(2) 0.0801(2) 0.0260(8) Uani 1 1 d . . . . .
C64 C 0.7879(3) 0.1783(2) 0.0148(2) 0.0307(9) Uani 1 1 d . . . . .
H64 H 0.797276 0.173258 -0.044677 0.037 Uiso 1 1 calc R U . . .
C65 C 0.6932(3) 0.2013(2) 0.0532(2) 0.0253(8) Uani 1 1 d . . . . .
C66 C 0.5829(3) 0.2205(2) 0.0105(2) 0.0252(8) Uani 1 1 d . . . . .
C67 C 0.6120(3) 0.2873(3) -0.0550(2) 0.0374(10) Uani 1 1 d . . . . .
H67A H 0.660092 0.346132 -0.024944 0.045 Uiso 1 1 calc R U . . .
H67B H 0.658373 0.261776 -0.097419 0.045 Uiso 1 1 calc R U . . .
C68 C 0.5074(3) 0.1306(2) -0.0386(2) 0.0359(10) Uani 1 1 d . . . . .
H68A H 0.552788 0.103868 -0.081031 0.043 Uiso 1 1 calc R U . . .
H68B H 0.486841 0.086286 0.002213 0.043 Uiso 1 1 calc R U . . .
C69 C 0.5100(3) 0.2607(3) 0.0744(2) 0.0362(10) Uani 1 1 d . . . . .
H69A H 0.557011 0.318780 0.106570 0.043 Uiso 1 1 calc R U . . .
H69B H 0.488664 0.217572 0.116145 0.043 Uiso 1 1 calc R U . . .
C70 C 0.3984(3) 0.2786(3) 0.0281(2) 0.0389(10) Uani 1 1 d . . . . .
H70 H 0.351993 0.305097 0.070847 0.047 Uiso 1 1 calc R U . . .
C71 C 0.4317(4) 0.3452(3) -0.0359(3) 0.0468(11) Uani 1 1 d . . . . .
H71A H 0.360112 0.358119 -0.065182 0.056 Uiso 1 1 calc R U . . .
H71B H 0.479815 0.403591 -0.005102 0.056 Uiso 1 1 calc R U . . .
C72 C 0.5002(4) 0.3044(3) -0.1019(2) 0.0424(11) Uani 1 1 d . . . . .
H72 H 0.520986 0.347887 -0.144231 0.051 Uiso 1 1 calc R U . . .
C73 C 0.4285(4) 0.2135(3) -0.1485(2) 0.0437(11) Uani 1 1 d . . . . .
H73A H 0.356544 0.223521 -0.179856 0.052 Uiso 1 1 calc R U . . .
H73B H 0.474407 0.187397 -0.190894 0.052 Uiso 1 1 calc R U . . .
C74 C 0.3959(4) 0.1468(3) -0.0849(2) 0.0409(10) Uani 1 1 d . . . . .
H74 H 0.347898 0.087527 -0.115997 0.049 Uiso 1 1 calc R U . . .
C75 C 0.3265(3) 0.1880(3) -0.0198(2) 0.0448(11) Uani 1 1 d . . . . .
H75A H 0.304667 0.144796 0.021844 0.054 Uiso 1 1 calc R U . . .
H75B H 0.253607 0.198264 -0.049614 0.054 Uiso 1 1 calc R U . . .
B1 B 0.8638(4) 0.1738(3) 0.2476(2) 0.0223(9) Uani 1 1 d . . . . .
N1 N 0.8930(2) 0.27531(18) 0.29545(17) 0.0241(7) Uani 1 1 d . . . . .
N2 N 0.8826(3) 0.34578(19) 0.24640(17) 0.0282(7) Uani 1 1 d . . . . .
N3 N 0.7720(2) 0.11310(18) 0.29217(16) 0.0234(7) Uani 1 1 d . . . . .
N4 N 0.6635(2) 0.13514(18) 0.29698(17) 0.0251(7) Uani 1 1 d . . . . .
N5 N 0.8150(2) 0.17572(18) 0.15392(17) 0.0249(7) Uani 1 1 d . . . . .
N6 N 0.7088(2) 0.20019(18) 0.13757(17) 0.0246(7) Uani 1 1 d . . . . .
Ca1 Ca 0.66879(7) 0.28920(5) 0.26533(4) 0.0263(2) Uani 1 1 d . . . . .
H1B1 H 0.944(2) 0.1463(17) 0.2486(16) 0.012(7) Uiso 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'
B B 0.0013 0.0007 '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'
Ca Ca 0.2262 0.3064 '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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C9 122.6(3) . . ?
C3 C2 C1 118.3(3) . . ?
C9 C2 C1 113.3(3) . . ?
C3 C2 Ca1 74.53(19) . . ?
C9 C2 Ca1 130.4(2) . . ?
C1 C2 Ca1 88.8(2) . . ?
C2 C3 C8 124.3(3) . . ?
C2 C3 C4 121.7(4) . . ?
C8 C3 C4 113.6(3) . . ?
C2 C3 Ca1 74.78(19) . . ?
C8 C3 Ca1 111.8(2) . . ?
C4 C3 Ca1 78.80(19) . . ?
C5 C4 C3 121.7(4) . . ?
C5 C4 Ca1 119.8(2) . . ?
C3 C4 Ca1 70.63(18) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
Ca1 C4 H4 80.3 . . ?
C6 C5 C4 122.4(4) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 117.8(4) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C8 C7 C6 121.3(4) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C3 123.1(4) . . ?
C7 C8 H8 118.4 . . ?
C3 C8 H8 118.4 . . ?
C14 C9 C10 116.7(3) . . ?
C14 C9 C2 122.7(3) . . ?
C10 C9 C2 120.5(3) . . ?
C11 C10 C9 121.6(4) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 121.4(4) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C22 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C21 111.3(3) . . ?
C23 C22 C20 112.0(3) . . ?
C21 C22 C20 111.1(3) . . ?
C23 C22 H22 107.4 . . ?
C21 C22 H22 107.4 . . ?
C20 C22 H22 107.4 . . ?
C24 C23 N1 108.1(3) . . ?
C24 C23 C22 130.5(3) . . ?
N1 C23 C22 121.4(3) . . ?
C23 C24 C25 106.4(3) . . ?
C23 C24 H24 126.8 . . ?
C25 C24 H24 126.8 . . ?
N2 C25 C24 110.5(3) . . ?
N2 C25 C26 121.4(3) . . ?
C24 C25 C26 128.0(3) . . ?
C25 C26 C28 111.7(3) . . ?
C25 C26 C27 110.8(3) . . ?
C28 C26 C27 109.0(3) . . ?
C25 C26 C29 108.5(3) . . ?
C28 C26 C29 108.6(3) . . ?
C27 C26 C29 108.1(3) . . ?
C26 C27 C32 110.1(3) . . ?
C26 C27 H27A 109.6 . . ?
C32 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C32 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
C26 C28 C34 110.0(3) . . ?
C26 C28 H28A 109.7 . . ?
C34 C28 H28A 109.7 . . ?
C26 C28 H28B 109.7 . . ?
C34 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C26 110.8(3) . . ?
C30 C29 H29A 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C35 109.5(4) . . ?
C29 C30 C31 109.3(4) . . ?
C35 C30 C31 109.1(4) . . ?
C29 C30 H30 109.6 . . ?
C35 C30 H30 109.6 . . ?
C31 C30 H30 109.6 . . ?
C32 C31 C30 109.8(4) . . ?
C32 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C33 C32 C31 110.1(4) . . ?
C33 C32 C27 109.6(4) . . ?
C31 C32 C27 108.6(4) . . ?
C33 C32 H32 109.5 . . ?
C31 C32 H32 109.5 . . ?
C27 C32 H32 109.5 . . ?
C32 C33 C34 109.8(4) . . ?
C32 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C35 C34 C33 110.6(4) . . ?
C35 C34 C28 109.5(3) . . ?
C33 C34 C28 108.4(3) . . ?
C35 C34 H34 109.5 . . ?
C33 C34 H34 109.5 . . ?
C28 C34 H34 109.5 . . ?
C34 C35 C30 109.5(4) . . ?
C34 C35 H35A 109.8 . . ?
C30 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
C30 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
C42 C40 H40A 109.5 . . ?
C42 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C42 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C40 110.8(3) . . ?
C43 C42 C41 111.6(3) . . ?
C40 C42 C41 110.0(3) . . ?
C43 C42 H42 108.1 . . ?
C40 C42 H42 108.1 . . ?
C41 C42 H42 108.1 . . ?
N3 C43 C44 107.4(3) . . ?
N3 C43 C42 122.6(3) . . ?
C44 C43 C42 130.0(3) . . ?
C43 C44 C45 106.5(3) . . ?
C43 C44 H44 126.8 . . ?
C45 C44 H44 126.8 . . ?
N4 C45 C44 109.9(3) . . ?
N4 C45 C46 122.1(3) . . ?
C44 C45 C46 127.9(3) . . ?
C45 C46 C49 110.5(3) . . ?
C45 C46 C47 109.3(3) . . ?
C49 C46 C47 107.9(3) . . ?
C45 C46 C48 112.7(3) . . ?
C49 C46 C48 108.4(3) . . ?
C47 C46 C48 108.1(3) . . ?
C52 C47 C46 111.1(3) . . ?
C52 C47 H47A 109.4 . . ?
C46 C47 H47A 109.4 . . ?
C52 C47 H47B 109.4 . . ?
C46 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C54 C48 C46 110.3(3) . . ?
C54 C48 H48A 109.6 . . ?
C46 C48 H48A 109.6 . . ?
C54 C48 H48B 109.6 . . ?
C46 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C50 C49 C46 110.9(3) . . ?
C50 C49 H49A 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 108.0 . . ?
C51 C50 C55 110.0(3) . . ?
C51 C50 C49 109.7(3) . . ?
C55 C50 C49 108.4(3) . . ?
C51 C50 H50 109.6 . . ?
C55 C50 H50 109.6 . . ?
C49 C50 H50 109.6 . . ?
C50 C51 C52 109.3(3) . . ?
C50 C51 H51A 109.8 . . ?
C52 C51 H51A 109.8 . . ?
C50 C51 H51B 109.8 . . ?
C52 C51 H51B 109.8 . . ?
H51A C51 H51B 108.3 . . ?
C53 C52 C51 109.8(3) . . ?
C53 C52 C47 110.0(3) . . ?
C51 C52 C47 109.1(3) . . ?
C53 C52 H52 109.3 . . ?
C51 C52 H52 109.3 . . ?
C47 C52 H52 109.3 . . ?
C52 C53 C54 109.1(3) . . ?
C52 C53 H53A 109.9 . . ?
C54 C53 H53A 109.9 . . ?
C52 C53 H53B 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C55 C54 C53 110.0(3) . . ?
C55 C54 C48 109.2(3) . . ?
C53 C54 C48 109.6(3) . . ?
C55 C54 H54 109.3 . . ?
C53 C54 H54 109.3 . . ?
C48 C54 H54 109.3 . . ?
C54 C55 C50 109.7(3) . . ?
C54 C55 H55A 109.7 . . ?
C50 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
C50 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C62 C60 H60A 109.5 . . ?
C62 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C62 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C60 111.1(3) . . ?
C63 C62 C61 110.4(3) . . ?
C60 C62 C61 110.7(3) . . ?
C63 C62 H62 108.2 . . ?
C60 C62 H62 108.2 . . ?
C61 C62 H62 108.2 . . ?
N5 C63 C64 107.1(3) . . ?
N5 C63 C62 123.8(3) . . ?
C64 C63 C62 129.0(3) . . ?
C63 C64 C65 106.4(3) . . ?
C63 C64 H64 126.8 . . ?
C65 C64 H64 126.8 . . ?
N6 C65 C64 110.3(3) . . ?
N6 C65 C66 121.3(3) . . ?
C64 C65 C66 128.3(3) . . ?
C65 C66 C69 112.9(3) . . ?
C65 C66 C67 110.4(3) . . ?
C69 C66 C67 108.4(3) . . ?
C65 C66 C68 109.1(3) . . ?
C69 C66 C68 108.1(3) . . ?
C67 C66 C68 107.7(3) . . ?
C72 C67 C66 111.0(3) . . ?
C72 C67 H67A 109.4 . . ?
C66 C67 H67A 109.4 . . ?
C72 C67 H67B 109.4 . . ?
C66 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C74 C68 C66 111.2(3) . . ?
C74 C68 H68A 109.4 . . ?
C66 C68 H68A 109.4 . . ?
C74 C68 H68B 109.4 . . ?
C66 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C66 C69 C70 111.0(3) . . ?
C66 C69 H69A 109.4 . . ?
C70 C69 H69A 109.4 . . ?
C66 C69 H69B 109.4 . . ?
C70 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C71 C70 C75 109.5(3) . . ?
C71 C70 C69 109.2(3) . . ?
C75 C70 C69 108.5(3) . . ?
C71 C70 H70 109.9 . . ?
C75 C70 H70 109.9 . . ?
C69 C70 H70 109.9 . . ?
C72 C71 C70 110.0(3) . . ?
C72 C71 H71A 109.7 . . ?
C70 C71 H71A 109.7 . . ?
C72 C71 H71B 109.7 . . ?
C70 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
C71 C72 C73 110.4(3) . . ?
C71 C72 C67 108.5(3) . . ?
C73 C72 C67 108.6(3) . . ?
C71 C72 H72 109.8 . . ?
C73 C72 H72 109.8 . . ?
C67 C72 H72 109.8 . . ?
C74 C73 C72 110.4(3) . . ?
C74 C73 H73A 109.6 . . ?
C72 C73 H73A 109.6 . . ?
C74 C73 H73B 109.6 . . ?
C72 C73 H73B 109.6 . . ?
H73A C73 H73B 108.1 . . ?
C73 C74 C68 108.9(3) . . ?
C73 C74 C75 109.0(3) . . ?
C68 C74 C75 109.3(3) . . ?
C73 C74 H74 109.9 . . ?
C68 C74 H74 109.9 . . ?
C75 C74 H74 109.9 . . ?
C74 C75 C70 110.5(3) . . ?
C74 C75 H75A 109.5 . . ?
C70 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C70 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
N3 B1 N5 109.9(3) . . ?
N3 B1 N1 110.0(3) . . ?
N5 B1 N1 107.9(3) . . ?
N3 B1 Ca1 77.07(19) . . ?
N5 B1 Ca1 75.89(18) . . ?
N1 B1 Ca1 58.44(16) . . ?
N3 B1 H1B1 109.4(14) . . ?
N5 B1 H1B1 109.9(13) . . ?
N1 B1 H1B1 109.8(14) . . ?
Ca1 B1 H1B1 168.2(14) . . ?
C23 N1 N2 108.9(3) . . ?
C23 N1 B1 123.9(3) . . ?
N2 N1 B1 117.9(2) . . ?
C23 N1 Ca1 135.1(2) . . ?
N2 N1 Ca1 68.50(16) . . ?
B1 N1 Ca1 91.55(19) . . ?
C25 N2 N1 106.2(3) . . ?
C25 N2 Ca1 133.4(2) . . ?
N1 N2 Ca1 80.55(17) . . ?
C43 N3 N4 109.7(3) . . ?
C43 N3 B1 130.0(3) . . ?
N4 N3 B1 118.7(3) . . ?
C45 N4 N3 106.6(3) . . ?
C45 N4 Ca1 142.6(2) . . ?
N3 N4 Ca1 110.84(19) . . ?
C63 N5 N6 110.2(3) . . ?
C63 N5 B1 130.1(3) . . ?
N6 N5 B1 119.5(3) . . ?
C63 N5 Ca1 147.2(2) . . ?
N6 N5 Ca1 46.44(14) . . ?
B1 N5 Ca1 75.81(18) . . ?
C65 N6 N5 106.0(3) . . ?
C65 N6 Ca1 136.5(2) . . ?
N5 N6 Ca1 109.11(18) . . ?
N4 Ca1 N6 72.29(9) . . ?
N4 Ca1 N2 102.47(9) . . ?
N6 Ca1 N2 72.53(9) . . ?
N4 Ca1 C3 125.92(10) . . ?
N6 Ca1 C3 150.40(10) . . ?
N2 Ca1 C3 118.36(11) . . ?
N4 Ca1 C2 104.46(10) . . ?
N6 Ca1 C2 176.28(10) . . ?
N2 Ca1 C2 110.26(11) . . ?
C3 Ca1 C2 30.69(10) . . ?
N4 Ca1 N1 73.68(9) . . ?
N6 Ca1 N1 74.30(9) . . ?
N2 Ca1 N1 30.94(8) . . ?
C3 Ca1 N1 130.10(11) . . ?
C2 Ca1 N1 106.74(10) . . ?
N4 Ca1 C4 156.50(10) . . ?
N6 Ca1 C4 128.42(10) . . ?
N2 Ca1 C4 95.44(11) . . ?
C3 Ca1 C4 30.58(10) . . ?
C2 Ca1 C4 54.38(10) . . ?
N1 Ca1 C4 119.31(11) . . ?
N4 Ca1 B1 51.69(10) . . ?
N6 Ca1 B1 51.91(9) . . ?
N2 Ca1 B1 51.97(9) . . ?
C3 Ca1 B1 157.13(11) . . ?
C2 Ca1 B1 127.62(11) . . ?
N1 Ca1 B1 30.01(9) . . ?
C4 Ca1 B1 147.25(12) . . ?
N4 Ca1 N5 64.32(8) . . ?
N6 Ca1 N5 24.45(8) . . ?
N2 Ca1 N5 55.86(8) . . ?
C3 Ca1 N5 169.68(9) . . ?
C2 Ca1 N5 155.67(10) . . ?
N1 Ca1 N5 50.38(8) . . ?
C4 Ca1 N5 139.18(9) . . ?
B1 Ca1 N5 28.30(8) . . ?
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 C2 1.530(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.415(5) . ?
C2 C9 1.491(5) . ?
C2 Ca1 2.675(3) . ?
C3 C8 1.419(5) . ?
C3 C4 1.441(5) . ?
C3 Ca1 2.672(3) . ?
C4 C5 1.390(5) . ?
C4 Ca1 2.779(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.363(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.395(5) . ?
C9 C10 1.401(5) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C20 C22 1.526(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.523(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.498(4) . ?
C22 H22 1.0000 . ?
C23 C24 1.366(5) . ?
C23 N1 1.376(4) . ?
C24 C25 1.407(5) . ?
C24 H24 0.9500 . ?
C25 N2 1.337(4) . ?
C25 C26 1.512(5) . ?
C26 C28 1.530(5) . ?
C26 C27 1.534(5) . ?
C26 C29 1.538(5) . ?
C27 C32 1.536(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C34 1.543(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.516(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.526(6) . ?
C30 C31 1.529(6) . ?
C30 H30 1.0000 . ?
C31 C32 1.525(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.512(6) . ?
C32 H32 1.0000 . ?
C33 C34 1.523(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.518(6) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C40 C42 1.523(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.529(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.511(4) . ?
C42 H42 1.0000 . ?
C43 N3 1.362(4) . ?
C43 C44 1.377(4) . ?
C44 C45 1.404(4) . ?
C44 H44 0.9500 . ?
C45 N4 1.335(4) . ?
C45 C46 1.505(5) . ?
C46 C49 1.537(4) . ?
C46 C47 1.537(4) . ?
C46 C48 1.540(4) . ?
C47 C52 1.528(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C54 1.539(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.532(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.524(5) . ?
C50 C55 1.531(5) . ?
C50 H50 1.0000 . ?
C51 C52 1.524(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.523(5) . ?
C52 H52 1.0000 . ?
C53 C54 1.528(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.520(5) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C60 C62 1.526(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.531(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.496(5) . ?
C62 H62 1.0000 . ?
C63 N5 1.356(4) . ?
C63 C64 1.373(5) . ?
C64 C65 1.396(5) . ?
C64 H64 0.9500 . ?
C65 N6 1.330(4) . ?
C65 C66 1.504(5) . ?
C66 C69 1.527(5) . ?
C66 C67 1.536(4) . ?
C66 C68 1.539(5) . ?
C67 C72 1.535(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C74 1.521(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.533(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.522(5) . ?
C70 C75 1.525(5) . ?
C70 H70 1.0000 . ?
C71 C72 1.517(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.520(5) . ?
C72 H72 1.0000 . ?
C73 C74 1.518(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.519(5) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
B1 N3 1.540(5) . ?
B1 N5 1.544(4) . ?
B1 N1 1.580(5) . ?
B1 Ca1 3.157(4) . ?
B1 H1B1 1.10(3) . ?
N1 N2 1.403(3) . ?
N1 Ca1 2.691(3) . ?
N2 Ca1 2.538(3) . ?
N3 N4 1.387(3) . ?
N4 Ca1 2.419(3) . ?
N5 N6 1.383(3) . ?
N5 Ca1 3.158(3) . ?
N6 Ca1 2.422(3) . ?
