#------------------------------------------------------------------------------
#$Date: 2024-09-06 05:07:11 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572158.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_1572158
loop_
_publ_author_name
'Francés-Poveda, Enrique'
'Martínez de Sarasa Buchaca, Marc'
'Moya-López, Carmen'
'Vitorica-Yrezabal, Iñigo J.'
'López-Solera, Isabel'
'Castro-Osma, José A.'
'la Cruz-Martínez, Felipe de'
'Lara-Sánchez, Agustín'
_publ_section_title
;
 Calcium-catalysed ring-opening copolymerisation of epoxides and cyclic
 anhydrides
;
_journal_issue                   32
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3238
_journal_page_last               3245
_journal_paper_doi               10.1039/D4PY00379A
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C36 H46 Ca2 I2 N8 O4, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H50 Ca2 Cl4 I2 N8 O4'
_chemical_formula_weight         1158.62
_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
_audit_creation_date             2024-02-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-03-18 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                106.384(11)
_cell_angle_beta                 100.446(11)
_cell_angle_gamma                93.892(10)
_cell_formula_units_Z            1
_cell_length_a                   9.505(3)
_cell_length_b                   10.990(3)
_cell_length_c                   12.918(5)
_cell_measurement_reflns_used    6171
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.864
_cell_measurement_theta_min      2.196
_cell_volume                     1263.0(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29978
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.465
_diffrn_reflns_theta_min         2.157
_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0979 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.8735.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.852
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0444
_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)+(0.0738P)²+0.9607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4033
_reflns_number_total             5188
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4py00379a2.cif
_cod_data_source_block           mo_phocai_0m_a
_cod_depositor_comments
'Adding full bibliography for 1572157--1572158.cif.'
_cod_database_code               1572158
_shelxl_version_number           2014-3
_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_max   0.848
_shelx_estimated_absorpt_t_min   0.749
_olex2_refinement_description
;
1.a Rotating group:
 O2(H2A,H2B)
1.b Ternary CH refined with riding coordinates:
 C12(H12), C11(H11)
1.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
1.d Aromatic/amide H refined with riding coordinates:
 C18(H18), C2(H2), C14(H14), C17(H17), C16(H16), C15(H15)
1.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
I1 I 0.07274(3) 0.31713(3) 0.53979(3) 0.06805(15) Uani 1 1 d . . . . .
Ca1 Ca 0.34943(8) 0.38616(7) 0.45995(6) 0.04201(19) Uani 1 1 d . . . . .
O1 O 0.5538(3) 0.4289(2) 0.4057(2) 0.0424(6) Uani 1 1 d . . . . .
N2 N 0.4727(4) 0.1436(3) 0.2868(3) 0.0450(7) Uani 1 1 d . . . . .
O2 O 0.1983(4) 0.4945(4) 0.3553(3) 0.0754(9) Uani 1 1 d . . . . .
H2A H 0.1167 0.5330 0.3724 0.113 Uiso 1 1 d R U . . .
H2B H 0.2071 0.5078 0.2878 0.113 Uiso 1 1 d R U . . .
N3 N 0.5241(4) 0.2632(3) 0.5394(3) 0.0500(8) Uani 1 1 d . . . . .
N1 N 0.3441(4) 0.1835(3) 0.3055(3) 0.0506(8) Uani 1 1 d . . . . .
N4 N 0.6054(3) 0.1925(3) 0.4731(3) 0.0459(7) Uani 1 1 d . . . . .
Cl2 Cl 1.0744(4) 0.6468(7) 0.1541(3) 0.272(3) Uani 1 1 d . . . . .
C12 C 0.6471(4) 0.3451(3) 0.3649(3) 0.0407(8) Uani 1 1 d . . . . .
H12 H 0.7426 0.3757 0.4130 0.049 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8430(5) 0.7533(6) 0.0616(5) 0.256(2) Uani 1 1 d . . . . .
C11 C 0.6066(4) 0.2053(3) 0.3640(3) 0.0439(8) Uani 1 1 d . . . . .
H11 H 0.6829 0.1573 0.3375 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6613(4) 0.3420(3) 0.2478(3) 0.0451(8) Uani 1 1 d . . . . .
C19 C 0.4560(5) 0.0493(4) 0.1887(4) 0.0541(10) Uani 1 1 d . . . . .
C18 C 0.5446(5) 0.3571(5) 0.1734(4) 0.0599(11) Uani 1 1 d . . . . .
H18 H 0.4567 0.3701 0.1939 0.072 Uiso 1 1 calc R U . . .
C8 C 0.6764(4) 0.1138(4) 0.5211(4) 0.0537(10) Uani 1 1 d . . . . .
C6 C 0.5481(5) 0.2281(4) 0.6309(4) 0.0572(10) Uani 1 1 d . . . . .
C2 C 0.3117(6) 0.0266(5) 0.1445(4) 0.0672(12) Uani 1 1 d . . . . .
H2 H 0.2661 -0.0342 0.0787 0.081 Uiso 1 1 calc R U . . .
C1 C 0.2455(5) 0.1117(5) 0.2166(4) 0.0610(11) Uani 1 1 d . . . . .
C9 C 0.7695(6) 0.0220(5) 0.4662(5) 0.0767(15) Uani 1 1 d . . . . .
H9A H 0.7118 -0.0387 0.4009 0.115 Uiso 1 1 calc R U . . .
H9B H 0.8117 -0.0223 0.5160 0.115 Uiso 1 1 calc R U . . .
H9C H 0.8445 0.0681 0.4464 0.115 Uiso 1 1 calc R U . . .
C7 C 0.6413(6) 0.1359(5) 0.6226(4) 0.0646(12) Uani 1 1 d . . . . .
H7 H 0.679(6) 0.106(5) 0.675(4) 0.078 Uiso 1 1 d . U . . .
C14 C 0.7908(5) 0.3266(5) 0.2163(4) 0.0622(11) Uani 1 1 d . . . . .
H14 H 0.8709 0.3193 0.2665 0.075 Uiso 1 1 calc R U . . .
C10 C 0.4790(7) 0.2891(6) 0.7243(4) 0.0770(15) Uani 1 1 d . . . . .
H10A H 0.5458 0.3569 0.7776 0.115 Uiso 1 1 calc R U . . .
H10B H 0.4522 0.2264 0.7584 0.115 Uiso 1 1 calc R U . . .
H10C H 0.3945 0.3231 0.6969 0.115 Uiso 1 1 calc R U . . .
C17 C 0.5605(7) 0.3527(6) 0.0669(4) 0.0800(15) Uani 1 1 d . . . . .
H17 H 0.4819 0.3621 0.0164 0.096 Uiso 1 1 calc R U . . .
C5 C 0.5794(6) -0.0076(5) 0.1456(4) 0.0701(13) Uani 1 1 d . . . . .
H5A H 0.6407 0.0572 0.1325 0.105 Uiso 1 1 calc R U . . .
H5B H 0.5436 -0.0748 0.0778 0.105 Uiso 1 1 calc R U . . .
H5C H 0.6336 -0.0418 0.1988 0.105 Uiso 1 1 calc R U . . .
C16 C 0.6877(8) 0.3351(6) 0.0362(5) 0.0873(18) Uani 1 1 d . . . . .
H16 H 0.6967 0.3320 -0.0350 0.105 Uiso 1 1 calc R U . . .
C15 C 0.8027(7) 0.3219(6) 0.1100(5) 0.0842(16) Uani 1 1 d . . . . .
H15 H 0.8904 0.3096 0.0889 0.101 Uiso 1 1 calc R U . . .
C4 C 0.0900(6) 0.1264(7) 0.2086(6) 0.101(2) Uani 1 1 d . . . . .
H4A H 0.0340 0.0599 0.1466 0.152 Uiso 1 1 calc R U . . .
H4B H 0.0737 0.2082 0.1991 0.152 Uiso 1 1 calc R U . . .
H4C H 0.0620 0.1205 0.2750 0.152 Uiso 1 1 calc R U . . .
C3 C 0.9118(13) 0.6815(16) 0.1560(11) 0.197(6) Uani 1 1 d . . . . .
H3A H 0.9106 0.7373 0.2289 0.236 Uiso 1 1 calc R U . . .
H3B H 0.8491 0.6034 0.1443 0.236 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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
I1 Ca1 Ca1 140.31(4) . 2_666 ?
I1 Ca1 C12 82.83(7) . 2_666 ?
O1 Ca1 I1 177.26(7) . . ?
O1 Ca1 I1 100.79(7) 2_666 . ?
O1 Ca1 Ca1 39.59(6) 2_666 2_666 ?
O1 Ca1 Ca1 40.18(7) . 2_666 ?
O1 Ca1 O1 79.77(10) . 2_666 ?
O1 Ca1 O2 92.68(12) 2_666 . ?
O1 Ca1 O2 97.31(12) . . ?
O1 Ca1 N3 92.06(11) 2_666 . ?
O1 Ca1 N3 74.95(10) . . ?
O1 Ca1 N1 79.14(10) . . ?
O1 Ca1 N1 157.50(10) 2_666 . ?
O1 Ca1 C12 22.74(9) 2_666 2_666 ?
O1 Ca1 C12 98.34(9) . 2_666 ?
O2 Ca1 I1 85.35(10) . . ?
O2 Ca1 Ca1 96.49(10) . 2_666 ?
O2 Ca1 N3 170.05(12) . . ?
O2 Ca1 N1 97.67(13) . . ?
O2 Ca1 C12 77.39(12) . 2_666 ?
N3 Ca1 I1 102.33(8) . . ?
N3 Ca1 Ca1 81.69(9) . 2_666 ?
N3 Ca1 N1 74.96(12) . . ?
N3 Ca1 C12 109.58(11) . 2_666 ?
N1 Ca1 I1 99.92(8) . . ?
N1 Ca1 Ca1 118.93(9) . 2_666 ?
N1 Ca1 C12 174.20(11) . 2_666 ?
C12 Ca1 Ca1 59.29(7) 2_666 2_666 ?
Ca1 O1 Ca1 100.23(10) . 2_666 ?
C12 O1 Ca1 117.9(2) . 2_666 ?
C12 O1 Ca1 128.6(2) . . ?
N1 N2 C11 120.4(3) . . ?
N1 N2 C19 111.8(3) . . ?
C19 N2 C11 127.7(3) . . ?
Ca1 O2 H2A 127.7 . . ?
Ca1 O2 H2B 127.8 . . ?
H2A O2 H2B 104.5 . . ?
N4 N3 Ca1 118.6(2) . . ?
C6 N3 Ca1 135.4(3) . . ?
C6 N3 N4 104.9(3) . . ?
N2 N1 Ca1 118.0(2) . . ?
C1 N1 Ca1 135.6(3) . . ?
C1 N1 N2 104.7(3) . . ?
N3 N4 C11 120.8(3) . . ?
C8 N4 N3 111.8(3) . . ?
C8 N4 C11 127.3(3) . . ?
O1 C12 H12 107.3 . . ?
O1 C12 C11 114.2(3) . . ?
O1 C12 C13 112.7(3) . . ?
C11 C12 H12 107.3 . . ?
C13 C12 H12 107.3 . . ?
C13 C12 C11 107.8(3) . . ?
N2 C11 N4 110.8(3) . . ?
N2 C11 C12 113.1(3) . . ?
N2 C11 H11 106.2 . . ?
N4 C11 C12 113.6(3) . . ?
N4 C11 H11 106.2 . . ?
C12 C11 H11 106.2 . . ?
C18 C13 C12 120.4(4) . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 C18 119.1(4) . . ?
N2 C19 C5 123.1(4) . . ?
C2 C19 N2 106.0(4) . . ?
C2 C19 C5 130.9(4) . . ?
C13 C18 H18 120.4 . . ?
C13 C18 C17 119.2(5) . . ?
C17 C18 H18 120.4 . . ?
N4 C8 C9 123.6(4) . . ?
N4 C8 C7 105.8(4) . . ?
C7 C8 C9 130.7(4) . . ?
N3 C6 C7 110.5(4) . . ?
N3 C6 C10 119.9(4) . . ?
C7 C6 C10 129.6(4) . . ?
C19 C2 H2 126.5 . . ?
C19 C2 C1 107.1(4) . . ?
C1 C2 H2 126.5 . . ?
N1 C1 C2 110.4(4) . . ?
N1 C1 C4 120.3(4) . . ?
C2 C1 C4 129.2(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C7 C6 107.0(4) . . ?
C8 C7 H7 127(4) . . ?
C6 C7 H7 126(4) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.1(5) . . ?
C16 C17 H17 119.4 . . ?
C19 C5 H5A 109.5 . . ?
C19 C5 H5B 109.5 . . ?
C19 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C15 119.5(5) . . ?
C15 C16 H16 120.2 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Cl2 C3 Cl1 115.2(7) . . ?
Cl2 C3 H3A 108.5 . . ?
Cl2 C3 H3B 108.5 . . ?
Cl1 C3 H3A 108.5 . . ?
Cl1 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
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 3.1161(11) . ?
Ca1 Ca1 3.4667(17) 2_666 ?
Ca1 O1 2.245(3) . ?
Ca1 O1 2.273(3) 2_666 ?
Ca1 O2 2.397(3) . ?
Ca1 N3 2.471(3) . ?
Ca1 N1 2.527(3) . ?
Ca1 C12 3.167(4) 2_666 ?
O1 Ca1 2.273(3) 2_666 ?
O1 C12 1.385(4) . ?
N2 N1 1.365(5) . ?
N2 C11 1.454(5) . ?
N2 C19 1.367(5) . ?
O2 H2A 0.9405 . ?
O2 H2B 0.9405 . ?
N3 N4 1.372(5) . ?
N3 C6 1.330(5) . ?
N1 C1 1.349(5) . ?
N4 C11 1.458(5) . ?
N4 C8 1.348(5) . ?
Cl2 C3 1.620(11) . ?
C12 H12 0.9800 . ?
C12 C11 1.555(5) . ?
C12 C13 1.534(5) . ?
Cl1 C3 1.692(12) . ?
C11 H11 0.9800 . ?
C13 C18 1.383(6) . ?
C13 C14 1.371(6) . ?
C19 C2 1.364(7) . ?
C19 C5 1.489(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.399(7) . ?
C8 C9 1.500(7) . ?
C8 C7 1.371(7) . ?
C6 C7 1.385(7) . ?
C6 C10 1.492(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.392(7) . ?
C1 C4 1.485(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 H7 0.86(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.349(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C15 1.359(9) . ?
C15 H15 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 O1 C12 C11 128.9(3) 2_666 . . . ?
Ca1 O1 C12 C11 -3.9(4) . . . . ?
Ca1 O1 C12 C13 -107.7(3) 2_666 . . . ?
Ca1 O1 C12 C13 119.5(3) . . . . ?
Ca1 N3 N4 C11 9.9(4) . . . . ?
Ca1 N3 N4 C8 -169.2(3) . . . . ?
Ca1 N3 C6 C7 167.0(3) . . . . ?
Ca1 N3 C6 C10 -13.9(7) . . . . ?
Ca1 N1 C1 C2 165.5(3) . . . . ?
Ca1 N1 C1 C4 -16.9(8) . . . . ?
O1 C12 C11 N2 66.9(4) . . . . ?
O1 C12 C11 N4 -60.5(4) . . . . ?
O1 C12 C13 C18 -34.2(5) . . . . ?
O1 C12 C13 C14 144.5(4) . . . . ?
N2 N1 C1 C2 1.1(5) . . . . ?
N2 N1 C1 C4 178.7(5) . . . . ?
N2 C19 C2 C1 1.8(5) . . . . ?
N3 N4 C11 N2 -74.1(4) . . . . ?
N3 N4 C11 C12 54.5(5) . . . . ?
N3 N4 C8 C9 177.8(4) . . . . ?
N3 N4 C8 C7 -0.9(5) . . . . ?
N3 C6 C7 C8 0.2(5) . . . . ?
N1 N2 C11 N4 60.6(4) . . . . ?
N1 N2 C11 C12 -68.3(4) . . . . ?
N1 N2 C19 C2 -1.2(5) . . . . ?
N1 N2 C19 C5 177.3(4) . . . . ?
N4 N3 C6 C7 -0.7(5) . . . . ?
N4 N3 C6 C10 178.4(4) . . . . ?
N4 C8 C7 C6 0.4(5) . . . . ?
C12 C13 C18 C17 -179.5(4) . . . . ?
C12 C13 C14 C15 179.1(5) . . . . ?
C11 N2 N1 Ca1 9.1(4) . . . . ?
C11 N2 N1 C1 176.8(4) . . . . ?
C11 N2 C19 C2 -177.6(4) . . . . ?
C11 N2 C19 C5 0.9(6) . . . . ?
C11 N4 C8 C9 -1.2(6) . . . . ?
C11 N4 C8 C7 -179.9(4) . . . . ?
C11 C12 C13 C18 92.7(4) . . . . ?
C11 C12 C13 C14 -88.6(4) . . . . ?
C13 C12 C11 N2 -59.1(4) . . . . ?
C13 C12 C11 N4 173.5(3) . . . . ?
C13 C18 C17 C16 -0.6(8) . . . . ?
C13 C14 C15 C16 1.4(9) . . . . ?
C19 N2 N1 Ca1 -167.6(3) . . . . ?
C19 N2 N1 C1 0.1(5) . . . . ?
C19 N2 C11 N4 -123.2(4) . . . . ?
C19 N2 C11 C12 107.9(4) . . . . ?
C19 C2 C1 N1 -1.9(6) . . . . ?
C19 C2 C1 C4 -179.2(6) . . . . ?
C18 C13 C14 C15 -2.3(7) . . . . ?
C18 C17 C16 C15 -0.3(10) . . . . ?
C8 N4 C11 N2 104.8(4) . . . . ?
C8 N4 C11 C12 -126.6(4) . . . . ?
C6 N3 N4 C11 -180.0(3) . . . . ?
C6 N3 N4 C8 1.0(5) . . . . ?
C9 C8 C7 C6 -178.1(5) . . . . ?
C14 C13 C18 C17 1.9(7) . . . . ?
C10 C6 C7 C8 -178.8(5) . . . . ?
C17 C16 C15 C14 -0.1(10) . . . . ?
C5 C19 C2 C1 -176.6(5) . . . . ?
