#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:48:09 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704198.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_7704198
loop_
_publ_author_name
'Dawkins, Michael J. C.'
'Simonov, Alexandr N.'
'Jones, Cameron'
_publ_section_title
;
 2,6-Diiminopyridine complexes of group 2 metals: synthesis,
 characterisation and redox behaviour.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6627
_journal_page_last               6634
_journal_paper_doi               10.1039/d0dt01278e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C100 H110 Ca2 N6'
_chemical_formula_weight         1476.09
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-04-06 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                92.22(3)
_cell_angle_beta                 108.48(3)
_cell_angle_gamma                97.02(3)
_cell_formula_units_Z            1
_cell_length_a                   10.553(2)
_cell_length_b                   14.046(3)
_cell_length_c                   14.758(3)
_cell_measurement_reflns_used    7592
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.92
_cell_volume                     2052.2(8)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29592
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.248
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.921
_diffrn_source                   'Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0398
_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)+(0.0554P)²+0.9144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6938
_reflns_number_total             7592
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01278e2.cif
_cod_data_source_block           Cj1411
_cod_depositor_comments
'Adding full bibliography for 7704198--7704205.cif.'
_cod_database_code               7704198
_shelx_shelxl_version_number     2016/6
_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   0.981
_shelx_estimated_absorpt_t_max   0.998
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.51075(2) 0.08466(2) 0.41801(2) 0.00946(9) Uani 1 1 d . . . . .
N1 N 0.72264(11) 0.16371(8) 0.52032(8) 0.0103(2) Uani 1 1 d . . . . .
C1 C 0.76622(13) 0.13957(9) 0.61407(9) 0.0104(3) Uani 1 1 d . . . . .
N2 N 0.52804(11) 0.08615(8) 0.59401(8) 0.0103(2) Uani 1 1 d . . . . .
C2 C 0.90320(13) 0.17526(10) 0.67184(10) 0.0137(3) Uani 1 1 d . . . . .
H2 H 0.935890 0.158643 0.736107 0.016 Uiso 1 1 calc R U . . .
N3 N 0.64595(11) 0.19293(8) 0.33061(8) 0.0111(2) Uani 1 1 d . . . . .
C3 C 0.98649(13) 0.23226(10) 0.63606(10) 0.0148(3) Uani 1 1 d . . . . .
H3 H 1.076949 0.254193 0.674928 0.018 Uiso 1 1 calc R U . . .
C4 C 0.93884(13) 0.25886(10) 0.54145(10) 0.0141(3) Uani 1 1 d . . . . .
H4 H 0.994663 0.299948 0.515576 0.017 Uiso 1 1 calc R U . . .
C5 C 0.80761(13) 0.22266(9) 0.48795(9) 0.0109(3) Uani 1 1 d . . . . .
C6 C 0.67004(13) 0.08843(9) 0.64856(9) 0.0106(3) Uani 1 1 d . . . . .
C7 C 0.70218(13) 0.04676(9) 0.74055(9) 0.0117(3) Uani 1 1 d . . . . .
C8 C 0.60264(14) 0.03045(10) 0.78613(10) 0.0151(3) Uani 1 1 d . . . . .
H8 H 0.514941 0.045995 0.755084 0.018 Uiso 1 1 calc R U . . .
C9 C 0.62915(15) -0.00760(11) 0.87489(10) 0.0187(3) Uani 1 1 d . . . . .
H9 H 0.559370 -0.018015 0.902725 0.022 Uiso 1 1 calc R U . . .
C10 C 0.75589(15) -0.03047(10) 0.92316(10) 0.0185(3) Uani 1 1 d . . . . .
H10 H 0.774305 -0.055299 0.984269 0.022 Uiso 1 1 calc R U . . .
C11 C 0.85564(15) -0.01622(10) 0.88000(10) 0.0172(3) Uani 1 1 d . . . . .
H11 H 0.943265 -0.031108 0.912462 0.021 Uiso 1 1 calc R U . . .
C12 C 0.82963(14) 0.01917(10) 0.79082(10) 0.0138(3) Uani 1 1 d . . . . .
H12 H 0.898859 0.025272 0.762202 0.017 Uiso 1 1 calc R U . . .
C13 C 0.47609(13) 0.17389(9) 0.58590(9) 0.0110(3) Uani 1 1 d . . . . .
C14 C 0.54117(13) 0.26592(10) 0.63537(10) 0.0133(3) Uani 1 1 d . . . . .
C15 C 0.48812(15) 0.34852(10) 0.60085(11) 0.0201(3) Uani 1 1 d . . . . .
H15 H 0.536799 0.409332 0.629975 0.024 Uiso 1 1 calc R U . . .
C16 C 0.36820(16) 0.34666(11) 0.52636(11) 0.0229(3) Uani 1 1 d . . . . .
H16 H 0.338868 0.404296 0.500984 0.027 Uiso 1 1 calc R U . . .
C17 C 0.29287(14) 0.25791(11) 0.49033(10) 0.0182(3) Uani 1 1 d . . . . .
H17 H 0.205379 0.255056 0.444681 0.022 Uiso 1 1 calc R U . . .
C18 C 0.34204(13) 0.17214(10) 0.51931(9) 0.0127(3) Uani 1 1 d . . . . .
C19 C 0.65315(14) 0.28064(10) 0.73255(10) 0.0169(3) Uani 1 1 d . . . . .
H19 H 0.692454 0.219264 0.744834 0.020 Uiso 1 1 calc R U . . .
C20 C 0.59151(19) 0.30185(14) 0.81137(12) 0.0314(4) Uani 1 1 d . . . . .
H20A H 0.554171 0.362616 0.801524 0.047 Uiso 1 1 calc R U . . .
H20B H 0.661617 0.306869 0.874243 0.047 Uiso 1 1 calc R U . . .
H20C H 0.519444 0.249566 0.808552 0.047 Uiso 1 1 calc R U . . .
C21 C 0.76744(15) 0.36114(11) 0.73672(13) 0.0261(4) Uani 1 1 d . . . . .
H21A H 0.797744 0.351468 0.681189 0.039 Uiso 1 1 calc R U . . .
H21B H 0.843024 0.359862 0.795789 0.039 Uiso 1 1 calc R U . . .
H21C H 0.734600 0.423522 0.735833 0.039 Uiso 1 1 calc R U . . .
C22 C 0.24708(13) 0.07761(10) 0.49257(10) 0.0145(3) Uani 1 1 d . . . . .
H22 H 0.294270 0.028984 0.469733 0.017 Uiso 1 1 calc R U . . .
C23 C 0.21766(15) 0.04236(11) 0.58214(11) 0.0192(3) Uani 1 1 d . . . . .
H23A H 0.302938 0.038607 0.632856 0.029 Uiso 1 1 calc R U . . .
H23B H 0.163405 -0.021500 0.566284 0.029 Uiso 1 1 calc R U . . .
H23C H 0.167883 0.087486 0.604407 0.029 Uiso 1 1 calc R U . . .
C24 C 0.11333(14) 0.08183(11) 0.41357(11) 0.0193(3) Uani 1 1 d . . . . .
H24A H 0.060461 0.123601 0.436914 0.029 Uiso 1 1 calc R U . . .
H24B H 0.062541 0.016915 0.395757 0.029 Uiso 1 1 calc R U . . .
H24C H 0.131251 0.107671 0.357411 0.029 Uiso 1 1 calc R U . . .
C25 C 0.75294(13) 0.24563(9) 0.38705(9) 0.0110(3) Uani 1 1 d . . . . .
C26 C 0.82116(13) 0.33460(10) 0.35900(9) 0.0133(3) Uani 1 1 d . . . . .
C27 C 0.77117(15) 0.42022(11) 0.36777(11) 0.0203(3) Uani 1 1 d . . . . .
H27 H 0.695082 0.420231 0.388997 0.024 Uiso 1 1 calc R U . . .
C28 C 0.83127(17) 0.50576(11) 0.34583(13) 0.0272(4) Uani 1 1 d . . . . .
H28 H 0.795896 0.563916 0.351478 0.033 Uiso 1 1 calc R U . . .
C29 C 0.94302(16) 0.50619(12) 0.31564(12) 0.0264(4) Uani 1 1 d . . . . .
H29 H 0.983629 0.564495 0.299705 0.032 Uiso 1 1 calc R U . . .
C30 C 0.99512(16) 0.42198(12) 0.30878(12) 0.0248(3) Uani 1 1 d . . . . .
H30 H 1.072566 0.422612 0.289028 0.030 Uiso 1 1 calc R U . . .
C31 C 0.93500(15) 0.33582(11) 0.33063(11) 0.0190(3) Uani 1 1 d . . . . .
H31 H 0.971738 0.278036 0.326136 0.023 Uiso 1 1 calc R U . . .
C32 C 0.59890(13) 0.21238(9) 0.23074(9) 0.0120(3) Uani 1 1 d . . . . .
C33 C 0.48661(13) 0.26071(9) 0.19835(10) 0.0133(3) Uani 1 1 d . . . . .
C34 C 0.43487(14) 0.27250(10) 0.10086(10) 0.0170(3) Uani 1 1 d . . . . .
H34 H 0.358963 0.305527 0.077928 0.020 Uiso 1 1 calc R U . . .
C35 C 0.49266(15) 0.23669(11) 0.03675(10) 0.0197(3) Uani 1 1 d . . . . .
H35 H 0.455504 0.244240 -0.029754 0.024 Uiso 1 1 calc R U . . .
C36 C 0.60442(14) 0.19001(11) 0.06993(10) 0.0179(3) Uani 1 1 d . . . . .
H36 H 0.643961 0.166311 0.025624 0.021 Uiso 1 1 calc R U . . .
C37 C 0.66051(14) 0.17687(10) 0.16689(10) 0.0143(3) Uani 1 1 d . . . . .
C38 C 0.41722(14) 0.29840(10) 0.26581(10) 0.0147(3) Uani 1 1 d . . . . .
H38 H 0.474323 0.291903 0.333154 0.018 Uiso 1 1 calc R U . . .
C39 C 0.40013(17) 0.40456(11) 0.25561(12) 0.0241(3) Uani 1 1 d . . . . .
H39A H 0.487643 0.442382 0.262746 0.036 Uiso 1 1 calc R U . . .
H39B H 0.365376 0.427781 0.305326 0.036 Uiso 1 1 calc R U . . .
H39C H 0.336415 0.411462 0.192242 0.036 Uiso 1 1 calc R U . . .
C40 C 0.27967(15) 0.23798(11) 0.24762(11) 0.0222(3) Uani 1 1 d . . . . .
H40A H 0.223677 0.240775 0.180889 0.033 Uiso 1 1 calc R U . . .
H40B H 0.235227 0.263350 0.290565 0.033 Uiso 1 1 calc R U . . .
H40C H 0.291867 0.171047 0.259752 0.033 Uiso 1 1 calc R U . . .
C41 C 0.78242(14) 0.12339(11) 0.19837(10) 0.0173(3) Uani 1 1 d . . . . .
H41 H 0.823619 0.135170 0.269576 0.021 Uiso 1 1 calc R U . . .
C42 C 0.88977(15) 0.16067(12) 0.15300(11) 0.0237(3) Uani 1 1 d . . . . .
H42A H 0.858818 0.137771 0.084944 0.036 Uiso 1 1 calc R U . . .
H42B H 0.974668 0.136782 0.185760 0.036 Uiso 1 1 calc R U . . .
H42C H 0.904187 0.231208 0.159425 0.036 Uiso 1 1 calc R U . . .
C43 C 0.74089(16) 0.01464(11) 0.17370(11) 0.0225(3) Uani 1 1 d . . . . .
H43A H 0.678849 -0.009491 0.207602 0.034 Uiso 1 1 calc R U . . .
H43B H 0.821334 -0.017764 0.193298 0.034 Uiso 1 1 calc R U . . .
H43C H 0.695940 0.001646 0.104428 0.034 Uiso 1 1 calc R U . . .
C44 C 0.77889(19) 0.56291(14) 0.06426(13) 0.0347(4) Uani 1 1 d . . . . .
C45 C 0.77633(19) 0.64837(14) 0.11425(12) 0.0347(4) Uani 1 1 d . . . . .
H45 H 0.722058 0.648165 0.154767 0.042 Uiso 1 1 calc R U . . .
C46 C 0.8513(2) 0.73354(14) 0.10605(13) 0.0396(5) Uani 1 1 d . . . . .
H46 H 0.846872 0.791188 0.140073 0.047 Uiso 1 1 calc R U . . .
C47 C 0.9322(2) 0.73534(16) 0.04897(15) 0.0456(5) Uani 1 1 d . . . . .
H47 H 0.984076 0.793879 0.043851 0.055 Uiso 1 1 calc R U . . .
C48 C 0.9375(2) 0.65165(18) -0.00072(15) 0.0465(5) Uani 1 1 d . . . . .
H48 H 0.993607 0.652234 -0.039952 0.056 Uiso 1 1 calc R U . . .
C49 C 0.8605(2) 0.56621(15) 0.00660(14) 0.0405(5) Uani 1 1 d . . . . .
H49 H 0.863966 0.509032 -0.028569 0.049 Uiso 1 1 calc R U . . .
C50 C 0.6953(3) 0.47094(16) 0.07199(17) 0.0545(6) Uani 1 1 d . . . . .
H50A H 0.636190 0.444829 0.007943 0.082 Uiso 1 1 calc R U . . .
H50B H 0.640245 0.483821 0.112303 0.082 Uiso 1 1 calc R U . . .
H50C H 0.754866 0.424180 0.100768 0.082 Uiso 1 1 calc R U . . .
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'
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
N1 Ca1 N2 118.24(5) . 2_656 ?
N1 Ca1 N2 67.81(5) . . ?
N2 Ca1 N2 89.45(5) 2_656 . ?
N1 Ca1 N3 65.98(4) . . ?
N2 Ca1 N3 126.77(4) 2_656 . ?
N2 Ca1 N3 130.93(4) . . ?
N1 Ca1 C6 148.56(4) . 2_656 ?
N2 Ca1 C6 30.91(4) 2_656 2_656 ?
N2 Ca1 C6 98.13(5) . 2_656 ?
N3 Ca1 C6 130.30(4) . 2_656 ?
N1 Ca1 C13 70.68(5) . . ?
N2 Ca1 C13 114.20(4) 2_656 . ?
N2 Ca1 C13 29.16(4) . . ?
N3 Ca1 C13 116.21(4) . . ?
C6 Ca1 C13 111.11(5) 2_656 . ?
N1 Ca1 C18 96.43(4) . . ?
N2 Ca1 C18 112.32(4) 2_656 . ?
N2 Ca1 C18 50.87(4) . . ?
N3 Ca1 C18 120.03(4) . . ?
C6 Ca1 C18 95.17(4) 2_656 . ?
C13 Ca1 C18 28.28(4) . . ?
N1 Ca1 C7 161.71(4) . 2_656 ?
N2 Ca1 C7 52.93(4) 2_656 2_656 ?
N2 Ca1 C7 123.81(4) . 2_656 ?
N3 Ca1 C7 105.13(4) . 2_656 ?
C6 Ca1 C7 28.41(4) 2_656 2_656 ?
C13 Ca1 C7 126.79(4) . 2_656 ?
C18 Ca1 C7 101.82(4) . 2_656 ?
N1 Ca1 C8 136.96(4) . 2_656 ?
N2 Ca1 C8 60.25(5) 2_656 2_656 ?
N2 Ca1 C8 146.61(4) . 2_656 ?
N3 Ca1 C8 81.67(4) . 2_656 ?
C6 Ca1 C8 48.71(4) 2_656 2_656 ?
C13 Ca1 C8 152.23(4) . 2_656 ?
C18 Ca1 C8 124.95(4) . 2_656 ?
C7 Ca1 C8 26.34(4) 2_656 2_656 ?
N1 Ca1 Ca1 92.66(4) . 2_656 ?
N2 Ca1 Ca1 46.69(3) 2_656 2_656 ?
N2 Ca1 Ca1 42.76(3) . 2_656 ?
N3 Ca1 Ca1 152.03(3) . 2_656 ?
C6 Ca1 Ca1 61.34(4) 2_656 2_656 ?
C13 Ca1 Ca1 69.07(3) . 2_656 ?
C18 Ca1 Ca1 78.38(3) . 2_656 ?
C7 Ca1 Ca1 89.75(4) 2_656 2_656 ?
C8 Ca1 Ca1 105.71(3) 2_656 2_656 ?
C5 N1 C1 119.14(11) . . ?
C5 N1 Ca1 122.65(9) . . ?
C1 N1 Ca1 117.80(9) . . ?
N1 C1 C6 117.38(12) . . ?
N1 C1 C2 117.90(12) . . ?
C6 C1 C2 124.50(12) . . ?
C13 N2 C6 117.53(11) . . ?
C13 N2 Ca1 149.13(9) . 2_656 ?
C6 N2 Ca1 92.13(8) . 2_656 ?
C13 N2 Ca1 88.77(8) . . ?
C6 N2 Ca1 106.91(8) . . ?
Ca1 N2 Ca1 90.55(5) 2_656 . ?
C3 C2 C1 121.21(12) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C25 N3 C32 118.32(11) . . ?
C25 N3 Ca1 114.49(9) . . ?
C32 N3 Ca1 125.97(8) . . ?
C2 C3 C4 120.07(13) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 117.13(12) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
N1 C5 C4 124.48(12) . . ?
N1 C5 C25 115.80(12) . . ?
C4 C5 C25 119.69(12) . . ?
C1 C6 N2 117.93(11) . . ?
C1 C6 C7 124.33(12) . . ?
N2 C6 C7 117.37(11) . . ?
C1 C6 Ca1 133.16(9) . 2_656 ?
N2 C6 Ca1 56.96(7) . 2_656 ?
C7 C6 Ca1 83.89(8) . 2_656 ?
C8 C7 C12 115.24(12) . . ?
C8 C7 C6 120.02(12) . . ?
C12 C7 C6 124.74(12) . . ?
C8 C7 Ca1 81.51(8) . 2_656 ?
C12 C7 Ca1 122.12(9) . 2_656 ?
C6 C7 Ca1 67.70(7) . 2_656 ?
C9 C8 C7 122.18(13) . . ?
C9 C8 Ca1 127.14(10) . 2_656 ?
C7 C8 Ca1 72.15(8) . 2_656 ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
Ca1 C8 H8 72.1 2_656 . ?
C10 C9 C8 120.89(13) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 118.42(13) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 121.25(13) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 121.95(13) . . ?
C11 C12 H12 119.0 . . ?
C7 C12 H12 119.0 . . ?
N2 C13 C14 127.80(12) . . ?
N2 C13 C18 116.32(12) . . ?
C14 C13 C18 115.88(12) . . ?
N2 C13 Ca1 62.07(7) . . ?
C14 C13 Ca1 127.43(9) . . ?
C18 C13 Ca1 80.48(8) . . ?
C15 C14 C13 118.87(13) . . ?
C15 C14 C19 115.58(13) . . ?
C13 C14 C19 124.92(12) . . ?
C16 C15 C14 123.49(14) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C17 C16 C15 117.52(14) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C16 C17 C18 121.71(13) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 120.52(13) . . ?
C17 C18 C22 119.69(12) . . ?
C13 C18 C22 119.15(12) . . ?
C17 C18 Ca1 119.41(9) . . ?
C13 C18 Ca1 71.23(7) . . ?
C22 C18 Ca1 87.13(8) . . ?
C14 C19 C21 113.07(13) . . ?
C14 C19 C20 109.08(12) . . ?
C21 C19 C20 110.20(13) . . ?
C14 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 114.65(12) . . ?
C18 C22 C23 109.45(12) . . ?
C24 C22 C23 108.98(11) . . ?
C18 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C5 119.01(12) . . ?
N3 C25 C26 123.98(12) . . ?
C5 C25 C26 116.84(12) . . ?
C27 C26 C31 119.23(13) . . ?
C27 C26 C25 117.34(12) . . ?
C31 C26 C25 123.32(13) . . ?
C28 C27 C26 120.64(14) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.85(15) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 119.90(14) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.46(14) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 119.89(14) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C37 121.29(12) . . ?
C33 C32 N3 118.77(12) . . ?
C37 C32 N3 119.80(12) . . ?
C34 C33 C32 118.67(13) . . ?
C34 C33 C38 119.14(12) . . ?
C32 C33 C38 122.18(12) . . ?
C35 C34 C33 120.90(13) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 119.78(13) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 121.53(13) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C32 117.83(13) . . ?
C36 C37 C41 118.79(12) . . ?
C32 C37 C41 123.36(12) . . ?
C33 C38 C40 110.05(12) . . ?
C33 C38 C39 112.27(12) . . ?
C40 C38 C39 109.78(12) . . ?
C33 C38 H38 108.2 . . ?
C40 C38 H38 108.2 . . ?
C39 C38 H38 108.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C43 111.20(12) . . ?
C37 C41 C42 111.32(12) . . ?
C43 C41 C42 110.01(12) . . ?
C37 C41 H41 108.1 . . ?
C43 C41 H41 108.1 . . ?
C42 C41 H41 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 117.50(18) . . ?
C49 C44 C50 121.4(2) . . ?
C45 C44 C50 121.0(2) . . ?
C46 C45 C44 121.26(19) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C47 C46 C45 120.43(19) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.5(2) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C49 119.9(2) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C44 C49 C48 121.3(2) . . ?
C44 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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 2.3740(15) . ?
Ca1 N2 2.3741(12) 2_656 ?
Ca1 N2 2.5445(12) . ?
Ca1 N3 2.6077(13) . ?
Ca1 C6 2.8301(17) 2_656 ?
Ca1 C13 2.8793(15) . ?
Ca1 C18 2.9991(15) . ?
Ca1 C7 3.0415(19) 2_656 ?
Ca1 C8 3.1603(18) 2_656 ?
Ca1 Ca1 3.4967(11) 2_656 ?
N1 C5 1.3560(17) . ?
N1 C1 1.3826(17) . ?
C1 C6 1.4082(19) . ?
C1 C2 1.4409(19) . ?
N2 C13 1.4031(17) . ?
N2 C6 1.4547(17) . ?
C2 C3 1.359(2) . ?
C2 H2 0.9500 . ?
N3 C25 1.2916(19) . ?
N3 C32 1.4470(17) . ?
C3 C4 1.408(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(2) . ?
C4 H4 0.9500 . ?
C5 C25 1.4807(18) . ?
C6 C7 1.4556(18) . ?
C7 C8 1.4175(19) . ?
C7 C12 1.4236(19) . ?
C8 C9 1.392(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.4379(19) . ?
C13 C18 1.4408(19) . ?
C14 C15 1.394(2) . ?
C14 C19 1.529(2) . ?
C15 C16 1.385(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(2) . ?
C17 H17 0.9500 . ?
C18 C22 1.5186(19) . ?
C19 C21 1.533(2) . ?
C19 C20 1.538(2) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.529(2) . ?
C22 C23 1.5370(19) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.5033(18) . ?
C26 C27 1.388(2) . ?
C26 C31 1.390(2) . ?
C27 C28 1.387(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.3986(19) . ?
C32 C37 1.4109(19) . ?
C33 C34 1.392(2) . ?
C33 C38 1.5244(19) . ?
C34 C35 1.387(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(2) . ?
C36 H36 0.9500 . ?
C37 C41 1.5230(19) . ?
C38 C40 1.528(2) . ?
C38 C39 1.531(2) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.533(2) . ?
C41 C42 1.539(2) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.388(3) . ?
C44 C45 1.392(3) . ?
C44 C50 1.502(3) . ?
C45 C46 1.383(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.375(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
