#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:56:38 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252721 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/62/7126272.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_7126272
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(PhCH2CHPh)]'
_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     dual
_atom_sites_solution_secondary   dual
_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                99.7570(10)
_cell_angle_beta                 99.7770(10)
_cell_angle_gamma                104.4060(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9771(8)
_cell_length_b                   14.8686(10)
_cell_length_c                   16.6034(11)
_cell_measurement_reflns_used    2660
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.393
_cell_measurement_theta_min      1.450
_cell_volume                     2751.9(3)
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0324
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14196
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.800
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.968
_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            Yellow
_exptl_crystal_density_diffrn    1.162
_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          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         9486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0547P)²+0.2485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6719
_reflns_number_total             9486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01745k2.cif
_cod_data_source_block           G094
_cod_depositor_comments
'Adding full bibliography for 7126271--7126274.cif.'
_cod_database_code               7126272
_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   0.968
_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 0.0295(2) 0.4776(2) 0.74930(18) 0.0415(7) Uani 1 1 d . . . . .
H1A H -0.042424 0.431676 0.755548 0.050 Uiso 1 1 calc R U . . .
H1B H 0.023948 0.473296 0.688528 0.050 Uiso 1 1 calc R U . . .
C2 C 0.1351(2) 0.44616(19) 0.78338(17) 0.0332(6) Uani 1 1 d . . . . .
C3 C 0.1547(2) 0.42913(17) 0.86658(16) 0.0290(6) Uani 1 1 d . . . . .
C4 C 0.2621(2) 0.41242(18) 0.90306(16) 0.0317(6) Uani 1 1 d . . . . .
H4 H 0.326228 0.423712 0.875812 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2767(3) 0.38052(19) 0.97633(17) 0.0404(7) Uani 1 1 d . . . . .
H5 H 0.348982 0.368300 0.997450 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1870(3) 0.3662(2) 1.01921(18) 0.0467(8) Uani 1 1 d . . . . .
H6 H 0.195553 0.342037 1.068614 0.056 Uiso 1 1 calc R U . . .
C7 C 0.0840(3) 0.3879(2) 0.98869(19) 0.0440(8) Uani 1 1 d . . . . .
H7 H 0.023582 0.381975 1.019512 0.053 Uiso 1 1 calc R U . . .
C8 C 0.0676(2) 0.41765(19) 0.91505(18) 0.0380(7) Uani 1 1 d . . . . .
H8 H -0.004608 0.431048 0.895806 0.046 Uiso 1 1 calc R U . . .
C9 C 0.0279(2) 0.57789(19) 0.78910(16) 0.0322(6) Uani 1 1 d . . . . .
C10 C -0.0748(2) 0.6050(2) 0.76977(18) 0.0397(7) Uani 1 1 d . . . . .
H10 H -0.143524 0.560433 0.733661 0.048 Uiso 1 1 calc R U . . .
C11 C -0.0782(3) 0.6962(2) 0.80250(19) 0.0431(7) Uani 1 1 d . . . . .
H11 H -0.148863 0.713587 0.788143 0.052 Uiso 1 1 calc R U . . .
C12 C 0.0197(3) 0.7616(2) 0.85554(19) 0.0441(7) Uani 1 1 d . . . . .
H12 H 0.016932 0.823971 0.878051 0.053 Uiso 1 1 calc R U . . .
C13 C 0.1219(2) 0.7358(2) 0.87565(18) 0.0391(7) Uani 1 1 d . . . . .
H13 H 0.189973 0.780178 0.912589 0.047 Uiso 1 1 calc R U . . .
C14 C 0.1252(2) 0.6445(2) 0.84184(17) 0.0375(7) Uani 1 1 d . . . . .
H14 H 0.196559 0.627789 0.855518 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5443(3) 0.2682(2) 0.9606(2) 0.0570(9) Uani 1 1 d . . . . .
H21A H 0.589097 0.237165 0.996284 0.086 Uiso 1 1 calc R U . . .
H21B H 0.537753 0.326598 0.994547 0.086 Uiso 1 1 calc R U . . .
H21C H 0.465068 0.224999 0.935176 0.086 Uiso 1 1 calc R U . . .
C22 C 0.7346(2) 0.3550(2) 0.92938(19) 0.0471(8) Uani 1 1 d . . . . .
H22A H 0.775583 0.322725 0.966171 0.071 Uiso 1 1 calc R U . . .
H22B H 0.775989 0.366108 0.884315 0.071 Uiso 1 1 calc R U . . .
H22C H 0.733383 0.416160 0.961903 0.071 Uiso 1 1 calc R U . . .
C23 C 0.6082(2) 0.29302(19) 0.89167(17) 0.0347(7) Uani 1 1 d . . . . .
H23 H 0.611770 0.232268 0.857048 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5430(2) 0.34110(17) 0.83474(15) 0.0266(6) Uani 1 1 d . . . . .
C25 C 0.5724(2) 0.43427(17) 0.82842(16) 0.0307(6) Uani 1 1 d . . . . .
H25 H 0.639214 0.484095 0.860812 0.037 Uiso 1 1 calc R U . . .
C26 C 0.4845(2) 0.44147(17) 0.76481(15) 0.0257(6) Uani 1 1 d . . . . .
C27 C 0.4782(2) 0.52661(17) 0.72798(16) 0.0285(6) Uani 1 1 d . . . . .
C28 C 0.5968(2) 0.56507(19) 0.70338(19) 0.0405(7) Uani 1 1 d . . . . .
H28A H 0.662373 0.582529 0.753515 0.049 Uiso 1 1 calc R U . . .
H28B H 0.609884 0.514773 0.661799 0.049 Uiso 1 1 calc R U . . .
C29 C 0.4624(2) 0.60704(18) 0.79216(17) 0.0343(6) Uani 1 1 d . . . . .
H29A H 0.387632 0.584320 0.810183 0.041 Uiso 1 1 calc R U . . .
H29B H 0.528322 0.625550 0.842144 0.041 Uiso 1 1 calc R U . . .
C30 C 0.3794(2) 0.50040(18) 0.64910(16) 0.0357(7) Uani 1 1 d . . . . .
H30A H 0.302199 0.475548 0.663312 0.043 Uiso 1 1 calc R U . . .
H30B H 0.391159 0.449690 0.607246 0.043 Uiso 1 1 calc R U . . .
C31 C 0.3785(3) 0.5880(2) 0.61142(18) 0.0436(7) Uani 1 1 d . . . . .
H31 H 0.313124 0.570057 0.560215 0.052 Uiso 1 1 calc R U . . .
C32 C 0.3594(3) 0.6650(2) 0.67652(19) 0.0463(8) Uani 1 1 d . . . . .
H32A H 0.282913 0.640832 0.691862 0.056 Uiso 1 1 calc R U . . .
H32B H 0.356984 0.721382 0.652793 0.056 Uiso 1 1 calc R U . . .
C33 C 0.4598(2) 0.69317(19) 0.75443(19) 0.0430(7) Uani 1 1 d . . . . .
H33 H 0.447710 0.744386 0.796628 0.052 Uiso 1 1 calc R U . . .
C34 C 0.5772(3) 0.7297(2) 0.7299(2) 0.0530(9) Uani 1 1 d . . . . .
H34A H 0.576702 0.786100 0.705763 0.064 Uiso 1 1 calc R U . . .
H34B H 0.642572 0.749165 0.780342 0.064 Uiso 1 1 calc R U . . .
C35 C 0.5966(3) 0.6522(2) 0.6662(2) 0.0515(8) Uani 1 1 d . . . . .
H35 H 0.674023 0.676366 0.650886 0.062 Uiso 1 1 calc R U . . .
C36 C 0.4970(3) 0.6246(2) 0.5883(2) 0.0558(9) Uani 1 1 d . . . . .
H36A H 0.509277 0.574472 0.546139 0.067 Uiso 1 1 calc R U . . .
H36B H 0.497062 0.680661 0.563474 0.067 Uiso 1 1 calc R U . . .
C41 C 0.5913(2) 0.2387(2) 0.60801(19) 0.0453(8) Uani 1 1 d . . . . .
H41A H 0.666993 0.225757 0.605146 0.068 Uiso 1 1 calc R U . . .
H41B H 0.581951 0.287844 0.576960 0.068 Uiso 1 1 calc R U . . .
H41C H 0.589563 0.260997 0.666695 0.068 Uiso 1 1 calc R U . . .
C42 C 0.4950(2) 0.1082(2) 0.47910(17) 0.0416(7) Uani 1 1 d . . . . .
H42A H 0.572485 0.097871 0.478149 0.062 Uiso 1 1 calc R U . . .
H42B H 0.433009 0.047729 0.456427 0.062 Uiso 1 1 calc R U . . .
H42C H 0.482637 0.154009 0.444889 0.062 Uiso 1 1 calc R U . . .
C43 C 0.4902(2) 0.14738(19) 0.56928(16) 0.0323(6) Uani 1 1 d . . . . .
H43 H 0.500326 0.098772 0.602617 0.039 Uiso 1 1 calc R U . . .
C44 C 0.3723(2) 0.16381(17) 0.57227(16) 0.0276(6) Uani 1 1 d . . . . .
C45 C 0.2896(2) 0.1758(2) 0.50990(16) 0.0343(6) Uani 1 1 d . . . . .
H45 H 0.293018 0.171725 0.452704 0.041 Uiso 1 1 calc R U . . .
C46 C 0.1998(2) 0.19493(18) 0.54696(15) 0.0270(6) Uani 1 1 d . . . . .
C47 C 0.0875(2) 0.21537(19) 0.50839(15) 0.0294(6) Uani 1 1 d . . . . .
C48 C 0.1142(2) 0.2884(2) 0.45391(19) 0.0475(8) Uani 1 1 d . . . . .
H48A H 0.151277 0.263763 0.409344 0.057 Uiso 1 1 calc R U . . .
H48B H 0.170491 0.348481 0.488818 0.057 Uiso 1 1 calc R U . . .
C49 C -0.0002(2) 0.1239(2) 0.45330(18) 0.0455(8) Uani 1 1 d . . . . .
H49A H -0.019174 0.076420 0.487770 0.055 Uiso 1 1 calc R U . . .
H49B H 0.036146 0.097215 0.409140 0.055 Uiso 1 1 calc R U . . .
C50 C 0.0295(2) 0.2566(2) 0.57544(17) 0.0402(7) Uani 1 1 d . . . . .
H50A H 0.084888 0.316902 0.610654 0.048 Uiso 1 1 calc R U . . .
H50B H 0.011499 0.211362 0.612064 0.048 Uiso 1 1 calc R U . . .
C51 C -0.0854(2) 0.2755(2) 0.53459(18) 0.0460(8) Uani 1 1 d . . . . .
H51 H -0.122602 0.301608 0.579272 0.055 Uiso 1 1 calc R U . . .
C52 C -0.1695(2) 0.1833(2) 0.4814(2) 0.0529(9) Uani 1 1 d . . . . .
H52A H -0.244251 0.194576 0.455803 0.063 Uiso 1 1 calc R U . . .
H52B H -0.187965 0.136789 0.516863 0.063 Uiso 1 1 calc R U . . .
C53 C -0.1138(2) 0.1431(2) 0.41258(19) 0.0498(8) Uani 1 1 d . . . . .
H53 H -0.170131 0.082468 0.376916 0.060 Uiso 1 1 calc R U . . .
C54 C -0.0847(3) 0.2149(2) 0.35917(18) 0.0522(9) Uani 1 1 d . . . . .
H54A H -0.158160 0.226507 0.331593 0.063 Uiso 1 1 calc R U . . .
H54B H -0.047399 0.189582 0.314978 0.063 Uiso 1 1 calc R U . . .
C55 C -0.0004(3) 0.3081(2) 0.4140(2) 0.0511(8) Uani 1 1 d . . . . .
H55 H 0.018225 0.355505 0.378522 0.061 Uiso 1 1 calc R U . . .
C56 C -0.0560(3) 0.3470(2) 0.4815(2) 0.0552(9) Uani 1 1 d . . . . .
H56A H -0.128898 0.360777 0.455700 0.066 Uiso 1 1 calc R U . . .
H56B H -0.000681 0.407137 0.516919 0.066 Uiso 1 1 calc R U . . .
C61 C 0.4160(2) -0.0521(2) 0.73100(18) 0.0428(7) Uani 1 1 d . . . . .
H61A H 0.484450 -0.077342 0.736962 0.064 Uiso 1 1 calc R U . . .
H61B H 0.343193 -0.105079 0.711934 0.064 Uiso 1 1 calc R U . . .
H61C H 0.420776 -0.011973 0.689886 0.064 Uiso 1 1 calc R U . . .
C62 C 0.4166(3) -0.0533(2) 0.8806(2) 0.0575(9) Uani 1 1 d . . . . .
H62A H 0.483979 -0.079637 0.882293 0.086 Uiso 1 1 calc R U . . .
H62B H 0.423521 -0.013233 0.935648 0.086 Uiso 1 1 calc R U . . .
H62C H 0.342974 -0.105371 0.866405 0.086 Uiso 1 1 calc R U . . .
C63 C 0.4153(2) 0.00652(18) 0.81474(17) 0.0319(6) Uani 1 1 d . . . . .
H63 H 0.489583 0.060638 0.832094 0.038 Uiso 1 1 calc R U . . .
C64 C 0.3123(2) 0.04801(17) 0.81090(15) 0.0275(6) Uani 1 1 d . . . . .
C65 C 0.2072(2) 0.01744(18) 0.83407(17) 0.0325(6) Uani 1 1 d . . . . .
H65 H 0.182148 -0.037411 0.855924 0.039 Uiso 1 1 calc R U . . .
C66 C 0.1442(2) 0.08264(17) 0.81929(15) 0.0262(6) Uani 1 1 d . . . . .
C67 C 0.0190(2) 0.07887(17) 0.82594(15) 0.0263(6) Uani 1 1 d . . . . .
C68 C -0.0007(2) 0.0671(2) 0.91313(16) 0.0339(6) Uani 1 1 d . . . . .
H68A H 0.019329 0.009348 0.925258 0.041 Uiso 1 1 calc R U . . .
H68B H 0.051878 0.122752 0.956238 0.041 Uiso 1 1 calc R U . . .
C69 C -0.0659(2) -0.00799(19) 0.75975(18) 0.0381(7) Uani 1 1 d . . . . .
H69A H -0.054699 -0.001451 0.703094 0.046 Uiso 1 1 calc R U . . .
H69B H -0.047629 -0.066953 0.770101 0.046 Uiso 1 1 calc R U . . .
C70 C -0.0133(2) 0.16775(18) 0.80809(17) 0.0310(6) Uani 1 1 d . . . . .
H70A H -0.002231 0.175342 0.751613 0.037 Uiso 1 1 calc R U . . .
H70B H 0.039978 0.224605 0.849518 0.037 Uiso 1 1 calc R U . . .
C71 C -0.1421(2) 0.1606(2) 0.81269(18) 0.0374(7) Uani 1 1 d . . . . .
H71 H -0.161255 0.219702 0.801573 0.045 Uiso 1 1 calc R U . . .
C72 C -0.1586(2) 0.1487(2) 0.89988(18) 0.0385(7) Uani 1 1 d . . . . .
H72A H -0.105794 0.204604 0.942628 0.046 Uiso 1 1 calc R U . . .
H72B H -0.241257 0.144825 0.903584 0.046 Uiso 1 1 calc R U . . .
C73 C -0.1301(2) 0.0586(2) 0.91666(18) 0.0369(7) Uani 1 1 d . . . . .
H73 H -0.141723 0.050846 0.973603 0.044 Uiso 1 1 calc R U . . .
C74 C -0.2108(2) -0.0276(2) 0.8512(2) 0.0465(8) Uani 1 1 d . . . . .
H74A H -0.294154 -0.034180 0.854419 0.056 Uiso 1 1 calc R U . . .
H74B H -0.191478 -0.086007 0.862015 0.056 Uiso 1 1 calc R U . . .
C75 C -0.1945(2) -0.0151(2) 0.76396(19) 0.0450(8) Uani 1 1 d . . . . .
H75 H -0.248236 -0.071395 0.720852 0.054 Uiso 1 1 calc R U . . .
C76 C -0.2234(2) 0.0744(2) 0.74726(18) 0.0456(8) Uani 1 1 d . . . . .
H76A H -0.306807 0.069461 0.749406 0.055 Uiso 1 1 calc R U . . .
H76B H -0.213254 0.082008 0.690615 0.055 Uiso 1 1 calc R U . . .
B1 B 0.3959(2) 0.1845(2) 0.73551(18) 0.0243(6) Uani 1 1 d . . . . .
N1 N 0.44055(16) 0.29378(13) 0.77736(12) 0.0220(4) Uani 1 1 d . . . . .
N2 N 0.40360(16) 0.35707(14) 0.73398(12) 0.0246(5) Uani 1 1 d . . . . .
N3 N 0.33094(16) 0.17353(13) 0.64401(12) 0.0233(5) Uani 1 1 d . . . . .
N4 N 0.22432(16) 0.19369(14) 0.62786(12) 0.0243(5) Uani 1 1 d . . . . .
N5 N 0.31224(16) 0.12895(13) 0.78319(12) 0.0228(5) Uani 1 1 d . . . . .
N6 N 0.20820(16) 0.15099(14) 0.78954(12) 0.0250(5) Uani 1 1 d . . . . .
Ca1 Ca 0.19903(4) 0.29615(3) 0.74739(3) 0.02364(14) Uani 1 1 d . . . . .
H1B1 H 0.4731(18) 0.1572(15) 0.7363(13) 0.017(6) Uiso 1 1 d . . . . .
H2 H 0.212(2) 0.4795(19) 0.7688(16) 0.045(8) 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 C9 117.0(2) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 Ca1 83.12(15) . . ?
C1 C2 Ca1 134.35(18) . . ?
C8 C3 C4 114.6(2) . . ?
C8 C3 C2 124.1(2) . . ?
C4 C3 C2 121.0(2) . . ?
C8 C3 Ca1 129.80(17) . . ?
C4 C3 Ca1 73.22(14) . . ?
C2 C3 Ca1 65.85(14) . . ?
C5 C4 C3 122.6(2) . . ?
C5 C4 Ca1 123.82(18) . . ?
C3 C4 Ca1 76.73(14) . . ?
C4 C5 C6 120.4(3) . . ?
C5 C6 C7 118.6(3) . . ?
C8 C7 C6 121.4(3) . . ?
C7 C8 C3 122.2(3) . . ?
C14 C9 C10 117.7(3) . . ?
C14 C9 C1 123.0(2) . . ?
C10 C9 C1 119.3(2) . . ?
C11 C10 C9 120.9(3) . . ?
C12 C11 C10 120.7(3) . . ?
C11 C12 C13 119.2(3) . . ?
C12 C13 C14 119.9(3) . . ?
C9 C14 C13 121.7(3) . . ?
C24 C23 C22 110.6(2) . . ?
C24 C23 C21 111.7(2) . . ?
C22 C23 C21 110.6(2) . . ?
N1 C24 C25 108.0(2) . . ?
N1 C24 C23 123.0(2) . . ?
C25 C24 C23 129.0(2) . . ?
C24 C25 C26 106.3(2) . . ?
N2 C26 C25 110.1(2) . . ?
N2 C26 C27 121.4(2) . . ?
C25 C26 C27 128.4(2) . . ?
C26 C27 C30 111.9(2) . . ?
C26 C27 C29 111.5(2) . . ?
C30 C27 C29 109.8(2) . . ?
C26 C27 C28 108.0(2) . . ?
C30 C27 C28 108.0(2) . . ?
C29 C27 C28 107.4(2) . . ?
C35 C28 C27 110.6(2) . . ?
C33 C29 C27 110.6(2) . . ?
C27 C30 C31 110.5(2) . . ?
C32 C31 C36 109.9(2) . . ?
C32 C31 C30 108.7(2) . . ?
C36 C31 C30 109.1(2) . . ?
C31 C32 C33 109.8(2) . . ?
C29 C33 C34 109.0(2) . . ?
C29 C33 C32 109.9(2) . . ?
C34 C33 C32 109.2(3) . . ?
C35 C34 C33 109.9(2) . . ?
C34 C35 C36 109.1(3) . . ?
C34 C35 C28 109.7(3) . . ?
C36 C35 C28 109.3(2) . . ?
C35 C36 C31 109.8(2) . . ?
C44 C43 C42 110.4(2) . . ?
C44 C43 C41 111.4(2) . . ?
C42 C43 C41 110.5(2) . . ?
N3 C44 C45 107.3(2) . . ?
N3 C44 C43 123.0(2) . . ?
C45 C44 C43 129.7(2) . . ?
C44 C45 C46 106.5(2) . . ?
N4 C46 C45 110.0(2) . . ?
N4 C46 C47 120.5(2) . . ?
C45 C46 C47 129.5(2) . . ?
C46 C47 C49 109.9(2) . . ?
C46 C47 C50 111.6(2) . . ?
C49 C47 C50 108.8(2) . . ?
C46 C47 C48 110.5(2) . . ?
C49 C47 C48 108.5(2) . . ?
C50 C47 C48 107.4(2) . . ?
C47 C48 C55 110.3(2) . . ?
C47 C49 C53 110.9(2) . . ?
C47 C50 C51 110.6(2) . . ?
C47 C50 Ca1 108.09(15) . . ?
C51 C50 Ca1 140.75(18) . . ?
C56 C51 C52 110.4(3) . . ?
C56 C51 C50 108.8(2) . . ?
C52 C51 C50 109.2(3) . . ?
C51 C52 C53 109.9(2) . . ?
C54 C53 C52 109.4(3) . . ?
C54 C53 C49 109.4(2) . . ?
C52 C53 C49 108.9(2) . . ?
C53 C54 C55 109.7(2) . . ?
C56 C55 C54 110.2(3) . . ?
C56 C55 C48 109.8(2) . . ?
C54 C55 C48 108.6(3) . . ?
C55 C56 C51 109.8(3) . . ?
C64 C63 C61 112.8(2) . . ?
C64 C63 C62 110.6(2) . . ?
C61 C63 C62 110.0(2) . . ?
N5 C64 C65 107.5(2) . . ?
N5 C64 C63 122.7(2) . . ?
C65 C64 C63 129.8(2) . . ?
C64 C65 C66 106.6(2) . . ?
N6 C66 C65 109.7(2) . . ?
N6 C66 C67 120.9(2) . . ?
C65 C66 C67 129.2(2) . . ?
C66 C67 C70 112.04(19) . . ?
C66 C67 C68 111.3(2) . . ?
C70 C67 C68 108.8(2) . . ?
C66 C67 C69 108.3(2) . . ?
C70 C67 C69 107.7(2) . . ?
C68 C67 C69 108.5(2) . . ?
C73 C68 C67 110.2(2) . . ?
C75 C69 C67 110.4(2) . . ?
C67 C70 C71 110.9(2) . . ?
C67 C70 Ca1 108.73(14) . . ?
C71 C70 Ca1 139.63(16) . . ?
C76 C71 C72 109.5(2) . . ?
C76 C71 C70 109.1(2) . . ?
C72 C71 C70 109.2(2) . . ?
C73 C72 C71 109.7(2) . . ?
C74 C73 C72 110.0(2) . . ?
C74 C73 C68 109.7(2) . . ?
C72 C73 C68 109.0(2) . . ?
C73 C74 C75 109.4(2) . . ?
C76 C75 C74 110.0(2) . . ?
C76 C75 C69 109.8(2) . . ?
C74 C75 C69 108.8(2) . . ?
C75 C76 C71 109.8(2) . . ?
N3 B1 N5 110.38(19) . . ?
N3 B1 N1 107.55(19) . . ?
N5 B1 N1 111.4(2) . . ?
N3 B1 Ca1 74.35(12) . . ?
N5 B1 Ca1 75.65(12) . . ?
N1 B1 Ca1 62.70(11) . . ?
C24 N1 N2 109.18(18) . . ?
C24 N1 B1 127.24(19) . . ?
N2 N1 B1 118.80(18) . . ?
C24 N1 Ca1 137.62(15) . . ?
N2 N1 Ca1 59.02(10) . . ?
B1 N1 Ca1 88.09(12) . . ?
C26 N2 N1 106.40(18) . . ?
C26 N2 Ca1 132.27(16) . . ?
N1 N2 Ca1 91.96(12) . . ?
C44 N3 N4 109.30(18) . . ?
C44 N3 B1 129.41(19) . . ?
N4 N3 B1 119.99(19) . . ?
C46 N4 N3 106.93(18) . . ?
C46 N4 Ca1 130.34(16) . . ?
N3 N4 Ca1 111.36(13) . . ?
C64 N5 N6 109.50(18) . . ?
C64 N5 B1 130.3(2) . . ?
N6 N5 B1 119.25(18) . . ?
C66 N6 N5 106.74(18) . . ?
C66 N6 Ca1 140.12(16) . . ?
N5 N6 Ca1 113.13(13) . . ?
N4 Ca1 N6 73.96(7) . . ?
N4 Ca1 N2 72.73(7) . . ?
N6 Ca1 N2 100.04(6) . . ?
N4 Ca1 C2 139.73(8) . . ?
N6 Ca1 C2 143.63(8) . . ?
N2 Ca1 C2 103.53(8) . . ?
N4 Ca1 C4 156.85(7) . . ?
N6 Ca1 C4 97.72(7) . . ?
N2 Ca1 C4 87.95(7) . . ?
C2 Ca1 C4 56.33(8) . . ?
N4 Ca1 C3 170.70(7) . . ?
N6 Ca1 C3 114.58(7) . . ?
N2 Ca1 C3 108.09(7) . . ?
C2 Ca1 C3 31.03(8) . . ?
C4 Ca1 C3 30.06(7) . . ?
N4 Ca1 N1 72.13(6) . . ?
N6 Ca1 N1 71.94(6) . . ?
N2 Ca1 N1 29.02(6) . . ?
C2 Ca1 N1 123.54(7) . . ?
C4 Ca1 N1 84.78(7) . . ?
C3 Ca1 N1 113.29(7) . . ?
N4 Ca1 C50 59.54(7) . . ?
N6 Ca1 C50 111.47(8) . . ?
N2 Ca1 C50 109.55(7) . . ?
C2 Ca1 C50 86.15(8) . . ?
C4 Ca1 C50 141.83(8) . . ?
C3 Ca1 C50 112.28(7) . . ?
N1 Ca1 C50 126.67(6) . . ?
N4 Ca1 C70 104.89(7) . . ?
N6 Ca1 C70 57.63(6) . . ?
N2 Ca1 C70 156.31(6) . . ?
C2 Ca1 C70 93.24(8) . . ?
C4 Ca1 C70 87.60(7) . . ?
C3 Ca1 C70 78.16(7) . . ?
N1 Ca1 C70 127.32(6) . . ?
C50 Ca1 C70 87.88(7) . . ?
N4 Ca1 B1 51.10(7) . . ?
N6 Ca1 B1 50.97(7) . . ?
N2 Ca1 B1 51.29(7) . . ?
C2 Ca1 B1 152.71(8) . . ?
C4 Ca1 B1 106.76(8) . . ?
C3 Ca1 B1 136.80(7) . . ?
N1 Ca1 B1 29.21(6) . . ?
C50 Ca1 B1 110.63(7) . . ?
C70 Ca1 B1 108.26(7) . . ?
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 1.510(3) . ?
C1 C9 1.532(4) . ?
C2 C3 1.437(4) . ?
C2 Ca1 2.544(3) . ?
C3 C8 1.417(3) . ?
C3 C4 1.424(3) . ?
C3 Ca1 2.768(3) . ?
C4 C5 1.378(4) . ?
C4 Ca1 2.723(3) . ?
C5 C6 1.380(4) . ?
C6 C7 1.386(4) . ?
C7 C8 1.369(4) . ?
C9 C14 1.375(4) . ?
C9 C10 1.391(3) . ?
C10 C11 1.385(4) . ?
C11 C12 1.374(4) . ?
C12 C13 1.377(4) . ?
C13 C14 1.391(4) . ?
C21 C23 1.527(4) . ?
C22 C23 1.524(4) . ?
C23 C24 1.507(3) . ?
C24 N1 1.362(3) . ?
C24 C25 1.369(3) . ?
C25 C26 1.397(3) . ?
C26 N2 1.336(3) . ?
C26 C27 1.509(3) . ?
C27 C30 1.530(3) . ?
C27 C29 1.533(4) . ?
C27 C28 1.544(3) . ?
C28 C35 1.527(4) . ?
C29 C33 1.523(4) . ?
C30 C31 1.540(3) . ?
C31 C32 1.524(4) . ?
C31 C36 1.526(4) . ?
C32 C33 1.527(4) . ?
C33 C34 1.525(4) . ?
C34 C35 1.518(4) . ?
C35 C36 1.522(4) . ?
C41 C43 1.531(4) . ?
C42 C43 1.528(4) . ?
C43 C44 1.499(3) . ?
C44 N3 1.365(3) . ?
C44 C45 1.373(3) . ?
C45 C46 1.390(3) . ?
C46 N4 1.330(3) . ?
C46 C47 1.512(3) . ?
C47 C49 1.526(4) . ?
C47 C50 1.531(4) . ?
C47 C48 1.536(4) . ?
C48 C55 1.537(4) . ?
C49 C53 1.528(4) . ?
C50 C51 1.540(3) . ?
C50 Ca1 3.080(3) . ?
C51 C56 1.506(4) . ?
C51 C52 1.508(4) . ?
C52 C53 1.528(4) . ?
C53 C54 1.512(4) . ?
C54 C55 1.527(4) . ?
C55 C56 1.503(4) . ?
C61 C63 1.513(4) . ?
C62 C63 1.522(4) . ?
C63 C64 1.507(3) . ?
C64 N5 1.359(3) . ?
C64 C65 1.370(3) . ?
C65 C66 1.397(3) . ?
C66 N6 1.332(3) . ?
C66 C67 1.510(3) . ?
C67 C70 1.527(3) . ?
C67 C68 1.537(3) . ?
C67 C69 1.548(3) . ?
C68 C73 1.535(3) . ?
C69 C75 1.531(4) . ?
C70 C71 1.536(3) . ?
C70 Ca1 3.199(2) . ?
C71 C76 1.523(4) . ?
C71 C72 1.527(4) . ?
C72 C73 1.521(4) . ?
C73 C74 1.520(4) . ?
C74 C75 1.530(4) . ?
C75 C76 1.513(4) . ?
B1 N3 1.547(3) . ?
B1 N5 1.547(3) . ?
B1 N1 1.571(3) . ?
B1 Ca1 3.217(3) . ?
N1 N2 1.389(2) . ?
N1 Ca1 2.8608(19) . ?
N2 Ca1 2.4540(19) . ?
N3 N4 1.376(2) . ?
N4 Ca1 2.400(2) . ?
N5 N6 1.381(3) . ?
N6 Ca1 2.4009(19) . ?
