#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:48:09 +0200 (vie 05 de jun de 2020) $
#$Revision: 252787 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/42/7704200.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_7704200
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            'C43 H47 Ca I2 N3'
_chemical_formula_weight         899.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 105.232(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0702(10)
_cell_length_b                   19.2310(13)
_cell_length_c                   15.6894(12)
_cell_measurement_reflns_used    7592
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.91
_cell_volume                     4096.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1591
_diffrn_reflns_av_unetI/netI     0.1189
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53326
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.914
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.693
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.286
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7592
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0589
_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)+(0.0559P)²+12.2502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4155
_reflns_number_total             7592
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01278e2.cif
_cod_data_source_block           Cj1409
_cod_depositor_comments
'Adding full bibliography for 7704198--7704205.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704200
_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   0.849
_shelx_estimated_absorpt_t_max   0.920
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
I1 I 0.32580(4) 0.48710(3) 0.14751(4) 0.03394(19) Uani 1 1 d . . . . .
Ca1 Ca 0.36067(12) 0.62341(9) 0.23807(12) 0.0257(4) Uani 1 1 d . . . . .
N1 N 0.3815(5) 0.7451(3) 0.2103(4) 0.0230(16) Uani 1 1 d . . . . .
C1 C 0.3017(6) 0.7843(4) 0.2037(5) 0.0192(18) Uani 1 1 d . . . . .
I2 I 0.36202(5) 0.65922(4) 0.42507(4) 0.0461(2) Uani 1 1 d . . . . .
N2 N 0.2042(4) 0.6845(3) 0.1582(4) 0.0223(16) Uani 1 1 d . . . . .
C2 C 0.3075(5) 0.8515(4) 0.2370(5) 0.0222(19) Uani 1 1 d . . . . .
H2 H 0.249461 0.878258 0.232008 0.027 Uiso 1 1 calc R U . . .
N3 N 0.5364(4) 0.6586(3) 0.2470(4) 0.0211(15) Uani 1 1 d . . . . .
C3 C 0.3993(6) 0.8790(4) 0.2777(6) 0.030(2) Uani 1 1 d . . . . .
H3 H 0.405524 0.924746 0.301378 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4817(6) 0.8384(4) 0.2830(5) 0.025(2) Uani 1 1 d . . . . .
H4 H 0.545610 0.856093 0.309674 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4703(6) 0.7721(4) 0.2492(5) 0.0200(18) Uani 1 1 d . . . . .
C6 C 0.2066(6) 0.7520(4) 0.1583(5) 0.0214(19) Uani 1 1 d . . . . .
C7 C 0.1228(6) 0.7989(4) 0.1143(5) 0.0223(19) Uani 1 1 d . . . . .
C8 C 0.1412(6) 0.8544(4) 0.0625(5) 0.028(2) Uani 1 1 d . . . . .
H8 H 0.205243 0.860711 0.054358 0.034 Uiso 1 1 calc R U . . .
C9 C 0.0665(7) 0.8994(5) 0.0236(6) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.079362 0.937199 -0.010749 0.042 Uiso 1 1 calc R U . . .
C10 C -0.0259(7) 0.8904(5) 0.0339(6) 0.039(2) Uani 1 1 d . . . . .
H10 H -0.077284 0.921426 0.006137 0.047 Uiso 1 1 calc R U . . .
C11 C -0.0450(7) 0.8363(5) 0.0845(7) 0.040(2) Uani 1 1 d . . . . .
H11 H -0.109257 0.830805 0.092357 0.048 Uiso 1 1 calc R U . . .
C12 C 0.0289(6) 0.7898(4) 0.1244(6) 0.032(2) Uani 1 1 d . . . . .
H12 H 0.015028 0.751984 0.158171 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1169(5) 0.6478(4) 0.1057(6) 0.025(2) Uani 1 1 d . . . . .
C14 C 0.0994(5) 0.6445(3) 0.0139(5) 0.025(2) Uani 1 1 d D . . . .
C15 C 0.0181(7) 0.6109(5) -0.0328(7) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.003501 0.610675 -0.095422 0.049 Uiso 1 1 calc R U . . .
C16 C -0.0447(7) 0.5765(5) 0.0083(7) 0.042(3) Uani 1 1 d . . . . .
H16 H -0.100983 0.552451 -0.025533 0.050 Uiso 1 1 calc R U . . .
C17 C -0.0238(6) 0.5781(5) 0.0976(7) 0.040(3) Uani 1 1 d . . . . .
H17 H -0.066639 0.554737 0.125836 0.048 Uiso 1 1 calc R U . . .
C18 C 0.0576(6) 0.6125(4) 0.1493(6) 0.030(2) Uani 1 1 d . . . . .
C19 C 0.1722(10) 0.6787(5) -0.0307(11) 0.033(9) Uani 0.73(4) 1 d D . P A 1
H19 H 0.219113 0.710273 0.010654 0.039 Uiso 0.73(4) 1 calc R U P A 1
C20 C 0.1141(11) 0.7173(11) -0.1134(13) 0.044(5) Uani 0.73(4) 1 d D . P A 1
H20A H 0.160021 0.739383 -0.142422 0.067 Uiso 0.73(4) 1 calc R U P A 1
H20B H 0.072336 0.684248 -0.154117 0.067 Uiso 0.73(4) 1 calc R U P A 1
H20C H 0.072704 0.752979 -0.096527 0.067 Uiso 0.73(4) 1 calc R U P A 1
C21 C 0.226(2) 0.6182(10) -0.0629(15) 0.082(9) Uani 0.73(4) 1 d D . P A 1
H21A H 0.181342 0.595420 -0.113620 0.123 Uiso 0.73(4) 1 calc R U P A 1
H21B H 0.248424 0.584398 -0.015035 0.123 Uiso 0.73(4) 1 calc R U P A 1
H21C H 0.283407 0.636387 -0.080462 0.123 Uiso 0.73(4) 1 calc R U P A 1
C22 C 0.0792(6) 0.6105(5) 0.2494(6) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.136423 0.641920 0.274199 0.044 Uiso 1 1 calc R U . . .
C23 C -0.0080(7) 0.6364(5) 0.2812(6) 0.043(3) Uani 1 1 d . . . . .
H23A H -0.025096 0.683745 0.259403 0.065 Uiso 1 1 calc R U . . .
H23B H 0.009565 0.636431 0.345936 0.065 Uiso 1 1 calc R U . . .
H23C H -0.064662 0.605675 0.258748 0.065 Uiso 1 1 calc R U . . .
C24 C 0.1079(8) 0.5373(5) 0.2839(7) 0.055(3) Uani 1 1 d . . . . .
H24A H 0.049178 0.507661 0.270757 0.083 Uiso 1 1 calc R U . . .
H24B H 0.136716 0.538997 0.347876 0.083 Uiso 1 1 calc R U . . .
H24C H 0.156159 0.518223 0.255129 0.083 Uiso 1 1 calc R U . . .
C25 C 0.5542(6) 0.7236(4) 0.2526(5) 0.0232(19) Uani 1 1 d . . . . .
C26 C 0.6522(6) 0.7576(4) 0.2614(6) 0.0233(19) Uani 1 1 d . . . . .
C27 C 0.6612(6) 0.8082(4) 0.2028(6) 0.028(2) Uani 1 1 d . . . . .
H27 H 0.605029 0.821593 0.157397 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7504(6) 0.8401(5) 0.2084(6) 0.036(2) Uani 1 1 d . . . . .
H28 H 0.755924 0.874654 0.166714 0.043 Uiso 1 1 calc R U . . .
C29 C 0.8300(7) 0.8216(5) 0.2741(7) 0.041(3) Uani 1 1 d . . . . .
H29 H 0.891564 0.843211 0.277318 0.049 Uiso 1 1 calc R U . . .
C30 C 0.8240(6) 0.7718(5) 0.3370(6) 0.035(2) Uani 1 1 d . . . . .
H30 H 0.879930 0.760081 0.383560 0.042 Uiso 1 1 calc R U . . .
C31 C 0.7342(6) 0.7400(4) 0.3295(6) 0.030(2) Uani 1 1 d . . . . .
H31 H 0.728346 0.705693 0.371365 0.036 Uiso 1 1 calc R U . . .
C32 C 0.6156(6) 0.6111(4) 0.2407(6) 0.026(2) Uani 1 1 d . . . . .
C33 C 0.6440(6) 0.6094(4) 0.1623(6) 0.033(2) Uani 1 1 d . . . . .
C34 C 0.7216(7) 0.5631(5) 0.1615(8) 0.046(3) Uani 1 1 d . . . . .
H34 H 0.744304 0.559545 0.109755 0.055 Uiso 1 1 calc R U . . .
C35 C 0.7646(7) 0.5237(5) 0.2331(8) 0.046(3) Uani 1 1 d . . . . .
H35 H 0.817570 0.493770 0.230510 0.055 Uiso 1 1 calc R U . . .
C36 C 0.7335(6) 0.5259(4) 0.3093(8) 0.044(3) Uani 1 1 d . . . . .
H36 H 0.764999 0.497695 0.358347 0.053 Uiso 1 1 calc R U . . .
C37 C 0.6571(6) 0.5686(4) 0.3148(6) 0.029(2) Uani 1 1 d . . . . .
C38 C 0.5953(7) 0.6497(5) 0.0822(6) 0.039(2) Uani 1 1 d . . . . .
H38 H 0.559061 0.688845 0.101463 0.047 Uiso 1 1 calc R U . . .
C39 C 0.6647(8) 0.6815(5) 0.0333(7) 0.056(3) Uani 1 1 d . . . . .
H39A H 0.719554 0.704327 0.075712 0.084 Uiso 1 1 calc R U . . .
H39B H 0.628983 0.715830 -0.009373 0.084 Uiso 1 1 calc R U . . .
H39C H 0.690453 0.644867 0.002086 0.084 Uiso 1 1 calc R U . . .
C40 C 0.5192(8) 0.6044(7) 0.0201(7) 0.068(4) Uani 1 1 d . . . . .
H40A H 0.552657 0.569312 -0.006805 0.103 Uiso 1 1 calc R U . . .
H40B H 0.477505 0.633408 -0.026249 0.103 Uiso 1 1 calc R U . . .
H40C H 0.478243 0.581254 0.053404 0.103 Uiso 1 1 calc R U . . .
C41 C 0.6137(6) 0.5666(5) 0.3931(6) 0.037(2) Uani 1 1 d . . . . .
H41 H 0.571532 0.608844 0.390057 0.044 Uiso 1 1 calc R U . . .
C42 C 0.6885(8) 0.5668(6) 0.4819(7) 0.058(3) Uani 1 1 d . . . . .
H42A H 0.728733 0.524610 0.488103 0.086 Uiso 1 1 calc R U . . .
H42B H 0.654301 0.568220 0.528865 0.086 Uiso 1 1 calc R U . . .
H42C H 0.730929 0.607793 0.486464 0.086 Uiso 1 1 calc R U . . .
C43 C 0.5466(8) 0.5022(5) 0.3879(6) 0.049(3) Uani 1 1 d . . . . .
H43A H 0.500702 0.499489 0.329013 0.074 Uiso 1 1 calc R U . . .
H43B H 0.509374 0.506140 0.432454 0.074 Uiso 1 1 calc R U . . .
H43C H 0.587200 0.460049 0.399046 0.074 Uiso 1 1 calc R U . . .
C19A C 0.1647(19) 0.6760(9) -0.041(2) 0.03(3) Uiso 0.27(4) 1 d D . P A 2
H19A H 0.177663 0.723697 -0.014916 0.034 Uiso 0.27(4) 1 calc R U P A 2
C20A C 0.126(3) 0.692(3) -0.140(2) 0.034(13) Uiso 0.27(4) 1 d D . P A 2
H20D H 0.179775 0.711891 -0.161850 0.051 Uiso 0.27(4) 1 calc R U P A 2
H20E H 0.102677 0.649256 -0.172301 0.051 Uiso 0.27(4) 1 calc R U P A 2
H20F H 0.072172 0.725736 -0.149163 0.051 Uiso 0.27(4) 1 calc R U P A 2
C21A C 0.2697(16) 0.646(2) -0.022(3) 0.030(11) Uiso 0.27(4) 1 d D . P A 2
H21D H 0.305831 0.656778 0.039333 0.045 Uiso 0.27(4) 1 calc R U P A 2
H21E H 0.304138 0.665806 -0.062454 0.045 Uiso 0.27(4) 1 calc R U P A 2
H21F H 0.265939 0.595055 -0.029133 0.045 Uiso 0.27(4) 1 calc R U P A 2
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'
I I -0.4742 1.8119 '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 65.8(2) . . ?
N1 Ca1 N3 65.6(2) . . ?
N2 Ca1 N3 128.0(2) . . ?
N1 Ca1 I1 141.71(17) . . ?
N2 Ca1 I1 99.29(16) . . ?
N3 Ca1 I1 107.43(15) . . ?
N1 Ca1 I2 89.09(16) . . ?
N2 Ca1 I2 99.13(15) . . ?
N3 Ca1 I2 97.42(15) . . ?
I1 Ca1 I2 128.93(6) . . ?
N1 Ca1 C1 22.09(19) . . ?
N2 Ca1 C1 46.7(2) . . ?
N3 Ca1 C1 87.5(2) . . ?
I1 Ca1 C1 140.31(15) . . ?
I2 Ca1 C1 83.01(14) . . ?
N1 Ca1 C5 22.0(2) . . ?
N2 Ca1 C5 87.5(2) . . ?
N3 Ca1 C5 46.8(2) . . ?
I1 Ca1 C5 145.70(15) . . ?
I2 Ca1 C5 82.18(14) . . ?
C1 Ca1 C5 41.86(19) . . ?
C1 N1 C5 118.6(7) . . ?
C1 N1 Ca1 115.0(5) . . ?
C5 N1 Ca1 115.9(5) . . ?
N1 C1 C2 122.2(7) . . ?
N1 C1 C6 115.9(6) . . ?
C2 C1 C6 121.9(7) . . ?
N1 C1 Ca1 42.9(4) . . ?
C2 C1 Ca1 147.9(6) . . ?
C6 C1 Ca1 80.6(4) . . ?
C6 N2 C13 120.0(7) . . ?
C6 N2 Ca1 116.5(5) . . ?
C13 N2 Ca1 123.2(5) . . ?
C3 C2 C1 118.8(7) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C25 N3 C32 118.5(7) . . ?
C25 N3 Ca1 116.0(5) . . ?
C32 N3 Ca1 125.4(5) . . ?
C4 C3 C2 118.5(8) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 119.4(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 122.4(7) . . ?
N1 C5 C25 114.0(7) . . ?
C4 C5 C25 123.7(7) . . ?
N1 C5 Ca1 42.2(4) . . ?
C4 C5 Ca1 148.0(6) . . ?
C25 C5 Ca1 79.1(4) . . ?
N2 C6 C1 116.2(7) . . ?
N2 C6 C7 125.7(7) . . ?
C1 C6 C7 118.2(7) . . ?
C12 C7 C8 119.3(7) . . ?
C12 C7 C6 122.0(7) . . ?
C8 C7 C6 118.6(7) . . ?
C9 C8 C7 119.9(8) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.6(8) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.1(9) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.6(8) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 119.4(8) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C18 C13 C14 121.3(7) . . ?
C18 C13 N2 118.7(7) . . ?
C14 C13 N2 119.7(7) . . ?
C15 C14 C13 118.4(7) . . ?
C15 C14 C19 122.0(10) . . ?
C13 C14 C19 119.6(9) . . ?
C15 C14 C19A 115.5(17) . . ?
C13 C14 C19A 126.1(17) . . ?
C14 C15 C16 121.8(9) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 118.5(9) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 122.5(9) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C13 117.2(8) . . ?
C17 C18 C22 120.2(8) . . ?
C13 C18 C22 122.6(7) . . ?
C20 C19 C14 108.9(11) . . ?
C20 C19 C21 106.7(13) . . ?
C14 C19 C21 105.8(10) . . ?
C20 C19 H19 111.7 . . ?
C14 C19 H19 111.7 . . ?
C21 C19 H19 111.7 . . ?
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 110.7(8) . . ?
C18 C22 C23 111.8(8) . . ?
C24 C22 C23 110.2(8) . . ?
C18 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
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 118.1(7) . . ?
N3 C25 C26 126.4(7) . . ?
C5 C25 C26 115.5(7) . . ?
C27 C26 C31 118.9(8) . . ?
C27 C26 C25 119.6(7) . . ?
C31 C26 C25 121.5(8) . . ?
C26 C27 C28 121.2(8) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 119.3(9) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 121.8(8) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C31 C30 C29 118.0(9) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C30 C31 C26 120.9(9) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C33 C32 C37 124.1(8) . . ?
C33 C32 N3 118.3(7) . . ?
C37 C32 N3 117.6(7) . . ?
C32 C33 C34 115.2(9) . . ?
C32 C33 C38 124.2(8) . . ?
C34 C33 C38 120.5(9) . . ?
C35 C34 C33 121.5(10) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 121.7(9) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C37 C36 C35 120.3(10) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C32 117.1(9) . . ?
C36 C37 C41 121.7(9) . . ?
C32 C37 C41 121.0(7) . . ?
C33 C38 C40 109.6(8) . . ?
C33 C38 C39 115.1(9) . . ?
C40 C38 C39 110.2(8) . . ?
C33 C38 H38 107.2 . . ?
C40 C38 H38 107.2 . . ?
C39 C38 H38 107.2 . . ?
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 C42 114.7(8) . . ?
C37 C41 C43 110.5(8) . . ?
C42 C41 C43 108.6(8) . . ?
C37 C41 H41 107.6 . . ?
C42 C41 H41 107.6 . . ?
C43 C41 H41 107.6 . . ?
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 . . ?
C20A C19A C14 123(3) . . ?
C20A C19A C21A 110(2) . . ?
C14 C19A C21A 115.0(19) . . ?
C20A C19A H19A 101.8 . . ?
C14 C19A H19A 101.8 . . ?
C21A C19A H19A 101.8 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 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
I1 Ca1 2.9605(18) . ?
Ca1 N1 2.411(6) . ?
Ca1 N2 2.520(6) . ?
Ca1 N3 2.531(6) . ?
Ca1 I2 3.0089(19) . ?
Ca1 C1 3.212(8) . ?
Ca1 C5 3.232(8) . ?
N1 C1 1.333(9) . ?
N1 C5 1.343(9) . ?
C1 C2 1.389(10) . ?
C1 C6 1.478(11) . ?
N2 C6 1.298(10) . ?
N2 C13 1.468(10) . ?
C2 C3 1.387(11) . ?
C2 H2 0.9500 . ?
N3 C25 1.274(9) . ?
N3 C32 1.465(10) . ?
C3 C4 1.382(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(11) . ?
C4 H4 0.9500 . ?
C5 C25 1.495(11) . ?
C6 C7 1.502(11) . ?
C7 C12 1.381(11) . ?
C7 C8 1.406(11) . ?
C8 C9 1.376(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(12) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.387(11) . ?
C13 C14 1.396(11) . ?
C14 C15 1.350(11) . ?
C14 C19 1.533(7) . ?
C14 C19A 1.539(8) . ?
C15 C16 1.390(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.354(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(12) . ?
C17 H17 0.9500 . ?
C18 C22 1.520(12) . ?
C19 C20 1.531(8) . ?
C19 C21 1.547(8) . ?
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 1.523(12) . ?
C22 C23 1.526(12) . ?
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 1.499(11) . ?
C26 C27 1.367(11) . ?
C26 C31 1.394(11) . ?
C27 C28 1.378(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.355(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(11) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.390(12) . ?
C32 C37 1.415(12) . ?
C33 C34 1.411(12) . ?
C33 C38 1.483(12) . ?
C34 C35 1.359(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(11) . ?
C36 H36 0.9500 . ?
C37 C41 1.509(12) . ?
C38 C40 1.518(13) . ?
C38 C39 1.520(12) . ?
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 C42 1.510(12) . ?
C41 C43 1.547(12) . ?
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 . ?
C19A C20A 1.539(8) . ?
C19A C21A 1.543(8) . ?
C19A H19A 1.0000 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
