#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:57:27 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303802 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/56/1575632.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_1575632
loop_
_publ_author_name
'Patwal, Ananta'
'Rana, Rajanikanta'
'Rajaraman, Gopalan'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Modulating axial anisotropy in tetrahedral Co(II) phosphonate single-ion
 magnets through N-donor ligands.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15259
_journal_page_last               15270
_journal_paper_doi               10.1039/d5dt01461a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C40 H64 Co N4 O8 P2'
_chemical_formula_sum            'C40 H64 Co N4 O8 P2'
_chemical_formula_weight         849.82
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-04-02
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-08-26 deposited with the CCDC.	2025-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.836(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.774(4)
_cell_length_b                   18.507(4)
_cell_length_c                   26.959(7)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.502
_cell_measurement_theta_min      2.181
_cell_volume                     9392(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            206074
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.881
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1228 before and 0.0803 after correction.
The Ratio of minimum to maximum transmission is 0.9322.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       block
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.185
_refine_diff_density_max         1.598
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         16514
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0483
_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)+(0.0498P)²+16.2898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12205
_reflns_number_total             16514
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01461a2.cif
_cod_data_source_block           rm_ann_265_r_1_0m_a
_cod_depositor_comments
'Adding full bibliography for 1575632--1575634.cif.'
_cod_original_cell_volume        9392(3)
_cod_database_code               1575632
_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_max   0.916
_shelx_estimated_absorpt_t_min   0.886
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C76) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C77) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Ternary CH refined with riding coordinates:
 C6(H6), C13(H13), C30(H30), C33(H33), C50(H50), C53(H53), C72(H72), C75(H75)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4A), N6(H6A), N8(H8D), C9(H9), C10(H10), C11(H11), C18(H18),
 C26(H26), C27(H27), C28(H28), C37(H37), C46(H46), C47(H47), C48(H48), C58(H58),
  C63(H63), C68(H68), C69(H69), C70(H70)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,
 H57C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C65(H65A,H65B,H65C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C),
 C79(H79A,H79B,H79C), C80(H80A,H80B,H80C)
3.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O8(H8), O12(H12), O16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Co1 Co 0.12524(2) 0.37592(2) 0.34456(2) 0.02200(11) Uani 1 1 d . . . . .
Co2 Co 0.61631(2) 0.17837(2) 0.33167(2) 0.02239(11) Uani 1 1 d . . . . .
P1 P -0.02885(4) 0.30128(5) 0.29495(3) 0.02347(19) Uani 1 1 d . . . . .
P2 P 0.26598(4) 0.28938(4) 0.41049(3) 0.02043(18) Uani 1 1 d . . . . .
P3 P 0.77844(4) 0.22940(4) 0.39117(3) 0.02150(18) Uani 1 1 d . . . . .
P4 P 0.47652(4) 0.27762(4) 0.32868(3) 0.02246(19) Uani 1 1 d . . . . .
O1 O 0.04272(11) 0.33100(12) 0.29567(8) 0.0261(5) Uani 1 1 d . . . . .
O3 O -0.06584(12) 0.34219(12) 0.32688(9) 0.0277(5) Uani 1 1 d . . . . .
O4 O -0.08710(12) 0.17269(12) 0.30403(10) 0.0311(5) Uani 1 1 d . . . . .
H4 H -0.109969 0.189803 0.322928 0.047 Uiso 1 1 calc R U . . .
O2 O -0.07766(12) 0.29560(13) 0.23530(9) 0.0303(5) Uani 1 1 d . . . . .
O5 O 0.18701(11) 0.30524(12) 0.38972(9) 0.0264(5) Uani 1 1 d . . . . .
O8 O 0.35773(13) 0.18592(13) 0.40895(10) 0.0350(6) Uani 1 1 d . . . . .
H8 H 0.374020 0.200945 0.385500 0.053 Uiso 1 1 calc R U . . .
O6 O 0.28858(11) 0.28254(11) 0.47273(8) 0.0209(5) Uani 1 1 d . . . . .
O7 O 0.31235(11) 0.34112(11) 0.39347(8) 0.0254(5) Uani 1 1 d . . . . .
O9 O 0.69918(11) 0.22010(12) 0.38153(8) 0.0264(5) Uani 1 1 d . . . . .
O12 O 0.87662(12) 0.33249(13) 0.40974(9) 0.0323(6) Uani 1 1 d . . . . .
H12 H 0.887086 0.329268 0.381881 0.049 Uiso 1 1 calc R U . . .
O10 O 0.81897(11) 0.19971(11) 0.44868(8) 0.0247(5) Uani 1 1 d . . . . .
O11 O 0.80592(11) 0.19646(12) 0.35054(8) 0.0251(5) Uani 1 1 d . . . . .
O13 O 0.54332(12) 0.25049(12) 0.31875(9) 0.0281(5) Uani 1 1 d . . . . .
O14 O 0.43605(11) 0.32851(12) 0.28043(8) 0.0254(5) Uani 1 1 d . . . . .
O16 O 0.43943(13) 0.38336(12) 0.38321(10) 0.0332(6) Uani 1 1 d . . . . .
H16 H 0.408719 0.355945 0.388826 0.050 Uiso 1 1 calc R U . . .
O15 O 0.42928(12) 0.21984(12) 0.33846(9) 0.0273(5) Uani 1 1 d . . . . .
N1 N 0.08864(14) 0.44539(14) 0.38748(11) 0.0273(6) Uani 1 1 d . . . . .
N2 N 0.01905(14) 0.44721(15) 0.38632(11) 0.0273(6) Uani 1 1 d . . . . .
H2 H -0.014149 0.418354 0.367201 0.033 Uiso 1 1 calc R U . . .
N3 N 0.17665(14) 0.42996(15) 0.30283(11) 0.0266(6) Uani 1 1 d . . . . .
N4 N 0.24843(14) 0.42890(14) 0.31172(11) 0.0281(6) Uani 1 1 d . . . . .
H4A H 0.278203 0.402267 0.335705 0.034 Uiso 1 1 calc R U . . .
N5 N 0.57712(15) 0.09360(14) 0.36035(11) 0.0278(6) Uani 1 1 d . . . . .
N6 N 0.51651(15) 0.09769(15) 0.37470(11) 0.0310(7) Uani 1 1 d . . . . .
H6A H 0.486300 0.133952 0.367034 0.037 Uiso 1 1 calc R U . . .
N7 N 0.63669(14) 0.16564(14) 0.26362(10) 0.0257(6) Uani 1 1 d . . . . .
N8 N 0.70132(14) 0.17905(15) 0.25746(11) 0.0291(6) Uani 1 1 d . . . . .
H8D H 0.740417 0.186804 0.283333 0.035 Uiso 1 1 calc R U . . .
C1 C -0.01910(17) 0.20686(18) 0.31647(14) 0.0275(8) Uani 1 1 d . . . . .
C2 C 0.0172(2) 0.2078(2) 0.37517(15) 0.0392(9) Uani 1 1 d . . . . .
H2A H 0.062922 0.232738 0.382780 0.059 Uiso 1 1 calc R U . . .
H2B H 0.024953 0.158078 0.388179 0.059 Uiso 1 1 calc R U . . .
H2C H -0.013096 0.233177 0.392279 0.059 Uiso 1 1 calc R U . . .
C3 C 0.0247(2) 0.1625(2) 0.28969(18) 0.0445(10) Uani 1 1 d . . . . .
H3A H -0.001974 0.156640 0.252740 0.067 Uiso 1 1 calc R U . . .
H3B H 0.034708 0.114876 0.306213 0.067 Uiso 1 1 calc R U . . .
H3C H 0.069552 0.187497 0.292911 0.067 Uiso 1 1 calc R U . . .
C4 C -0.07762(18) 0.3452(2) 0.19552(14) 0.0382(9) Uani 1 1 d . . . . .
C5 C -0.1163(2) 0.4084(2) 0.19007(16) 0.0467(11) Uani 1 1 d . . . . .
C6 C -0.1590(2) 0.4307(2) 0.22580(18) 0.0499(11) Uani 1 1 d . . . . .
H6 H -0.157265 0.389999 0.250554 0.060 Uiso 1 1 calc R U . . .
C7 C -0.2370(2) 0.4439(3) 0.1947(2) 0.0787(18) Uani 1 1 d . . . . .
H7A H -0.240153 0.483968 0.170339 0.118 Uiso 1 1 calc R U . . .
H7B H -0.263825 0.456064 0.218721 0.118 Uiso 1 1 calc R U . . .
H7C H -0.256960 0.400151 0.175235 0.118 Uiso 1 1 calc R U . . .
C8 C -0.1275(3) 0.4970(3) 0.2577(2) 0.0674(14) Uani 1 1 d . . . . .
H8A H -0.077650 0.487712 0.277212 0.101 Uiso 1 1 calc R U . . .
H8B H -0.154106 0.507795 0.282029 0.101 Uiso 1 1 calc R U . . .
H8C H -0.130401 0.538246 0.234317 0.101 Uiso 1 1 calc R U . . .
C9 C -0.1169(2) 0.4537(3) 0.14800(18) 0.0644(15) Uani 1 1 d . . . . .
H9 H -0.142212 0.498075 0.143335 0.077 Uiso 1 1 calc R U . . .
C10 C -0.0810(3) 0.4344(4) 0.11358(19) 0.0776(19) Uani 1 1 d . . . . .
H10 H -0.081823 0.465619 0.085407 0.093 Uiso 1 1 calc R U . . .
C11 C -0.0442(2) 0.3707(4) 0.11957(17) 0.0703(17) Uani 1 1 d . . . . .
H11 H -0.019863 0.358403 0.095339 0.084 Uiso 1 1 calc R U . . .
C12 C -0.0416(2) 0.3233(3) 0.16054(15) 0.0515(12) Uani 1 1 d . . . . .
C13 C -0.0046(2) 0.2512(3) 0.16624(17) 0.0596(13) Uani 1 1 d . . . . .
H13 H 0.021462 0.244440 0.204086 0.072 Uiso 1 1 calc R U . . .
C14 C 0.0503(3) 0.2447(4) 0.1364(2) 0.0920(19) Uani 1 1 d . U . . .
H14A H 0.025687 0.244341 0.098881 0.138 Uiso 1 1 calc R U . . .
H14B H 0.077204 0.199758 0.146416 0.138 Uiso 1 1 calc R U . . .
H14C H 0.082926 0.285947 0.145068 0.138 Uiso 1 1 calc R U . . .
C15 C -0.0585(3) 0.1888(3) 0.1495(2) 0.0788(18) Uani 1 1 d . . . . .
H15A H -0.090055 0.188988 0.171349 0.118 Uiso 1 1 calc R U . . .
H15B H -0.032979 0.142726 0.153726 0.118 Uiso 1 1 calc R U . . .
H15C H -0.086634 0.195158 0.112954 0.118 Uiso 1 1 calc R U . . .
C16 C 0.12123(19) 0.49750(19) 0.42100(14) 0.0330(8) Uani 1 1 d . . . . .
C17 C 0.1987(2) 0.5115(2) 0.43249(17) 0.0455(10) Uani 1 1 d . . . . .
H17A H 0.224630 0.489202 0.465886 0.068 Uiso 1 1 calc R U . . .
H17B H 0.207326 0.563682 0.434367 0.068 Uiso 1 1 calc R U . . .
H17C H 0.215126 0.490684 0.404768 0.068 Uiso 1 1 calc R U . . .
C18 C 0.0721(2) 0.53156(19) 0.44088(15) 0.0357(9) Uani 1 1 d . . . . .
H18 H 0.081123 0.570013 0.465387 0.043 Uiso 1 1 calc R U . . .
C19 C 0.00784(19) 0.49834(18) 0.41789(14) 0.0322(8) Uani 1 1 d . . . . .
C20 C -0.0644(2) 0.5118(2) 0.42261(18) 0.0478(11) Uani 1 1 d . . . . .
H20A H -0.092361 0.540377 0.392752 0.072 Uiso 1 1 calc R U . . .
H20B H -0.060074 0.538337 0.454903 0.072 Uiso 1 1 calc R U . . .
H20C H -0.088235 0.465542 0.423281 0.072 Uiso 1 1 calc R U . . .
C21 C 0.28216(18) 0.19688(18) 0.39312(13) 0.0279(8) Uani 1 1 d . . . . .
C22 C 0.2500(2) 0.1875(2) 0.33475(14) 0.0397(9) Uani 1 1 d . . . . .
H22A H 0.198207 0.191390 0.325314 0.060 Uiso 1 1 calc R U . . .
H22B H 0.262824 0.139811 0.324523 0.060 Uiso 1 1 calc R U . . .
H22C H 0.268283 0.225084 0.316674 0.060 Uiso 1 1 calc R U . . .
C23 C 0.2531(2) 0.14123(19) 0.42299(16) 0.0391(9) Uani 1 1 d . . . . .
H23A H 0.278192 0.145586 0.460337 0.059 Uiso 1 1 calc R U . . .
H23B H 0.260226 0.092586 0.411104 0.059 Uiso 1 1 calc R U . . .
H23C H 0.202268 0.149726 0.416722 0.059 Uiso 1 1 calc R U . . .
C24 C 0.28101(17) 0.33566(16) 0.50818(12) 0.0221(7) Uani 1 1 d . . . . .
C25 C 0.33654(17) 0.38435(18) 0.52879(13) 0.0270(7) Uani 1 1 d . . . . .
C26 C 0.3297(2) 0.43121(19) 0.56717(14) 0.0350(9) Uani 1 1 d . . . . .
H26 H 0.366627 0.464896 0.582012 0.042 Uiso 1 1 calc R U . . .
C27 C 0.2711(2) 0.43017(19) 0.58427(14) 0.0366(9) Uani 1 1 d . . . . .
H27 H 0.267847 0.462671 0.610726 0.044 Uiso 1 1 calc R U . . .
C28 C 0.21629(19) 0.38140(18) 0.56276(13) 0.0309(8) Uani 1 1 d . . . . .
H28 H 0.175645 0.381220 0.574515 0.037 Uiso 1 1 calc R U . . .
C29 C 0.22023(17) 0.33300(17) 0.52435(12) 0.0236(7) Uani 1 1 d . . . . .
C30 C 0.16164(17) 0.27750(18) 0.50301(13) 0.0276(7) Uani 1 1 d . . . . .
H30 H 0.162236 0.263605 0.467297 0.033 Uiso 1 1 calc R U . . .
C31 C 0.1765(2) 0.2095(2) 0.53682(17) 0.0457(10) Uani 1 1 d . . . . .
H31A H 0.223473 0.190373 0.538642 0.068 Uiso 1 1 calc R U . . .
H31B H 0.140223 0.172989 0.521495 0.068 Uiso 1 1 calc R U . . .
H31C H 0.175488 0.221420 0.571987 0.068 Uiso 1 1 calc R U . . .
C32 C 0.08801(19) 0.3071(2) 0.49832(16) 0.0414(9) Uani 1 1 d . . . . .
H32A H 0.084876 0.317978 0.533132 0.062 Uiso 1 1 calc R U . . .
H32B H 0.052010 0.271047 0.481484 0.062 Uiso 1 1 calc R U . . .
H32C H 0.079802 0.351354 0.477344 0.062 Uiso 1 1 calc R U . . .
C33 C 0.40226(18) 0.38844(19) 0.51075(14) 0.0315(8) Uani 1 1 d . . . . .
H33 H 0.399806 0.348135 0.485559 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4707(2) 0.3796(2) 0.55630(15) 0.0463(10) Uani 1 1 d . . . . .
H34A H 0.475136 0.419680 0.580822 0.069 Uiso 1 1 calc R U . . .
H34B H 0.511667 0.379593 0.543031 0.069 Uiso 1 1 calc R U . . .
H34C H 0.469188 0.333771 0.574163 0.069 Uiso 1 1 calc R U . . .
C35 C 0.4029(2) 0.46015(19) 0.48228(15) 0.0381(9) Uani 1 1 d . . . . .
H35A H 0.359504 0.464134 0.452643 0.057 Uiso 1 1 calc R U . . .
H35B H 0.444434 0.461624 0.469706 0.057 Uiso 1 1 calc R U . . .
H35C H 0.405208 0.500460 0.506312 0.057 Uiso 1 1 calc R U . . .
C36 C 0.15094(18) 0.47732(18) 0.26353(14) 0.0295(8) Uani 1 1 d . . . . .
C37 C 0.20651(19) 0.5052(2) 0.24818(15) 0.0375(9) Uani 1 1 d . . . . .
H37 H 0.202955 0.539511 0.221306 0.045 Uiso 1 1 calc R U . . .
C38 C 0.26787(18) 0.47347(19) 0.27938(15) 0.0341(9) Uani 1 1 d . . . . .
C39 C 0.3435(2) 0.4803(2) 0.28045(19) 0.0534(12) Uani 1 1 d . . . . .
H39A H 0.356520 0.438553 0.262895 0.080 Uiso 1 1 calc R U . . .
H39B H 0.374245 0.482004 0.316686 0.080 Uiso 1 1 calc R U . . .
H39C H 0.349539 0.524715 0.262488 0.080 Uiso 1 1 calc R U . . .
C40 C 0.0732(2) 0.4926(2) 0.24327(16) 0.0448(10) Uani 1 1 d . . . . .
H40A H 0.065001 0.534346 0.219784 0.067 Uiso 1 1 calc R U . . .
H40B H 0.055035 0.503200 0.272484 0.067 Uiso 1 1 calc R U . . .
H40C H 0.048425 0.450374 0.224229 0.067 Uiso 1 1 calc R U . . .
C41 C 0.80098(18) 0.32577(17) 0.39865(13) 0.0271(7) Uani 1 1 d . . . . .
C42 C 0.7617(2) 0.36361(19) 0.34777(14) 0.0372(9) Uani 1 1 d . . . . .
H42A H 0.710387 0.359260 0.341462 0.056 Uiso 1 1 calc R U . . .
H42B H 0.774551 0.341091 0.318985 0.056 Uiso 1 1 calc R U . . .
H42C H 0.775006 0.414800 0.350125 0.056 Uiso 1 1 calc R U . . .
C43 C 0.7828(2) 0.35848(19) 0.44486(15) 0.0362(9) Uani 1 1 d . . . . .
H43A H 0.793865 0.410224 0.447034 0.054 Uiso 1 1 calc R U . . .
H43B H 0.810842 0.334561 0.477026 0.054 Uiso 1 1 calc R U . . .
H43C H 0.732125 0.351681 0.440244 0.054 Uiso 1 1 calc R U . . .
C44 C 0.80880(17) 0.12876(17) 0.46470(12) 0.0253(7) Uani 1 1 d . . . . .
C45 C 0.85229(17) 0.07423(18) 0.45580(13) 0.0266(7) Uani 1 1 d . . . . .
C46 C 0.8421(2) 0.0049(2) 0.47280(14) 0.0361(9) Uani 1 1 d . . . . .
H46 H 0.870104 -0.033965 0.467024 0.043 Uiso 1 1 calc R U . . .
C47 C 0.7919(2) -0.0081(2) 0.49783(15) 0.0425(10) Uani 1 1 d . . . . .
H47 H 0.784943 -0.055708 0.508471 0.051 Uiso 1 1 calc R U . . .
C48 C 0.7521(2) 0.0481(2) 0.50730(15) 0.0405(9) Uani 1 1 d . . . . .
H48 H 0.718509 0.038523 0.525226 0.049 Uiso 1 1 calc R U . . .
C49 C 0.75938(18) 0.11850(19) 0.49150(13) 0.0298(8) Uani 1 1 d . . . . .
C50 C 0.7201(2) 0.1816(2) 0.50574(14) 0.0375(9) Uani 1 1 d . . . . .
H50 H 0.707381 0.215857 0.475579 0.045 Uiso 1 1 calc R U . . .
C51 C 0.7707(3) 0.2215(3) 0.55266(17) 0.0574(12) Uani 1 1 d . . . . .
H51A H 0.785340 0.188691 0.582593 0.086 Uiso 1 1 calc R U . . .
H51B H 0.746270 0.263357 0.561482 0.086 Uiso 1 1 calc R U . . .
H51C H 0.812713 0.237822 0.543788 0.086 Uiso 1 1 calc R U . . .
C52 C 0.6510(2) 0.1600(3) 0.51657(19) 0.0607(13) Uani 1 1 d . . . . .
H52A H 0.620510 0.133371 0.486637 0.091 Uiso 1 1 calc R U . . .
H52B H 0.626215 0.203598 0.522323 0.091 Uiso 1 1 calc R U . . .
H52C H 0.662152 0.129384 0.547674 0.091 Uiso 1 1 calc R U . . .
C53 C 0.91172(18) 0.08895(18) 0.43293(13) 0.0294(8) Uani 1 1 d . . . . .
H53 H 0.899032 0.133571 0.411126 0.035 Uiso 1 1 calc R U . . .
C54 C 0.9228(2) 0.0286(2) 0.39816(16) 0.0460(10) Uani 1 1 d . . . . .
H54A H 0.940040 -0.014610 0.419240 0.069 Uiso 1 1 calc R U . . .
H54B H 0.957786 0.043768 0.381224 0.069 Uiso 1 1 calc R U . . .
H54C H 0.877621 0.017662 0.371549 0.069 Uiso 1 1 calc R U . . .
C55 C 0.9793(2) 0.1051(2) 0.47758(15) 0.0436(10) Uani 1 1 d . . . . .
H55A H 0.972974 0.150008 0.494929 0.065 Uiso 1 1 calc R U . . .
H55B H 1.019391 0.110422 0.463706 0.065 Uiso 1 1 calc R U . . .
H55C H 0.988775 0.065269 0.502719 0.065 Uiso 1 1 calc R U . . .
C56 C 0.5093(2) 0.03905(19) 0.40203(15) 0.0352(9) Uani 1 1 d . . . . .
C57 C 0.4463(2) 0.0284(2) 0.4207(2) 0.0575(13) Uani 1 1 d . . . . .
H57A H 0.445189 0.066565 0.445678 0.086 Uiso 1 1 calc R U . . .
H57B H 0.449533 -0.018803 0.437707 0.086 Uiso 1 1 calc R U . . .
H57C H 0.402788 0.030576 0.391019 0.086 Uiso 1 1 calc R U . . .
C58 C 0.5673(2) -0.00430(19) 0.40589(15) 0.0364(9) Uani 1 1 d . . . . .
H58 H 0.577552 -0.049426 0.423381 0.044 Uiso 1 1 calc R U . . .
C59 C 0.60774(19) 0.03056(18) 0.37940(14) 0.0307(8) Uani 1 1 d . . . . .
C60 C 0.6736(2) 0.0063(2) 0.36849(16) 0.0415(9) Uani 1 1 d . . . . .
H60A H 0.681097 0.035696 0.340374 0.062 Uiso 1 1 calc R U . . .
H60B H 0.668808 -0.044581 0.357938 0.062 Uiso 1 1 calc R U . . .
H60C H 0.714340 0.011864 0.399972 0.062 Uiso 1 1 calc R U . . .
C61 C 0.69793(19) 0.1790(2) 0.20707(14) 0.0361(9) Uani 1 1 d . . . . .
C62 C 0.7626(2) 0.1923(3) 0.19062(16) 0.0547(12) Uani 1 1 d . . . . .
H62A H 0.761430 0.241822 0.177498 0.082 Uiso 1 1 calc R U . . .
H62B H 0.763489 0.158149 0.163053 0.082 Uiso 1 1 calc R U . . .
H62C H 0.805254 0.185701 0.220558 0.082 Uiso 1 1 calc R U . . .
C63 C 0.62803(19) 0.1656(2) 0.17912(14) 0.0374(9) Uani 1 1 d . . . . .
H63 H 0.608614 0.162676 0.142288 0.045 Uiso 1 1 calc R U . . .
C64 C 0.59162(18) 0.15730(18) 0.21529(13) 0.0293(8) Uani 1 1 d . . . . .
C65 C 0.51507(18) 0.1399(2) 0.20695(14) 0.0343(8) Uani 1 1 d . . . . .
H65A H 0.506783 0.134216 0.240766 0.051 Uiso 1 1 calc R U . . .
H65B H 0.502855 0.094919 0.187077 0.051 Uiso 1 1 calc R U . . .
H65C H 0.485400 0.179304 0.187559 0.051 Uiso 1 1 calc R U . . .
C66 C 0.42641(18) 0.31194(18) 0.22757(13) 0.0271(7) Uani 1 1 d . . . . .
C67 C 0.36521(18) 0.2756(2) 0.19956(14) 0.0330(8) Uani 1 1 d . . . . .
C68 C 0.3549(2) 0.2642(2) 0.14645(14) 0.0375(9) Uani 1 1 d . . . . .
H68 H 0.313635 0.239331 0.126229 0.045 Uiso 1 1 calc R U . . .
C69 C 0.4035(2) 0.2885(2) 0.12287(15) 0.0382(9) Uani 1 1 d . . . . .
H69 H 0.395573 0.280521 0.086723 0.046 Uiso 1 1 calc R U . . .
C70 C 0.4641(2) 0.32463(19) 0.15229(14) 0.0353(9) Uani 1 1 d . . . . .
H70 H 0.497490 0.341019 0.135894 0.042 Uiso 1 1 calc R U . . .
C71 C 0.47693(18) 0.33736(18) 0.20530(13) 0.0286(8) Uani 1 1 d . . . . .
C72 C 0.54182(18) 0.37976(19) 0.23688(14) 0.0322(8) Uani 1 1 d . . . . .
H72 H 0.555636 0.360674 0.273315 0.039 Uiso 1 1 calc R U . . .
C73 C 0.5236(2) 0.4596(2) 0.23928(17) 0.0464(10) Uani 1 1 d . . . . .
H73A H 0.511032 0.480427 0.204217 0.070 Uiso 1 1 calc R U . . .
H73B H 0.564737 0.485188 0.262184 0.070 Uiso 1 1 calc R U . . .
H73C H 0.483264 0.464354 0.252989 0.070 Uiso 1 1 calc R U . . .
C74 C 0.6059(2) 0.3708(2) 0.21722(17) 0.0493(11) Uani 1 1 d . . . . .
H74A H 0.614634 0.319322 0.213483 0.074 Uiso 1 1 calc R U . . .
H74B H 0.647709 0.392703 0.242191 0.074 Uiso 1 1 calc R U . . .
H74C H 0.596403 0.394787 0.183352 0.074 Uiso 1 1 calc R U . . .
C75 C 0.3097(2) 0.2501(3) 0.22394(16) 0.0483(11) Uani 1 1 d . . . . .
H75 H 0.329015 0.258478 0.262352 0.058 Uiso 1 1 calc R U . . .
C76 C 0.2415(3) 0.2961(3) 0.2031(3) 0.0933(19) Uani 1 1 d . U . . .
H76A H 0.253997 0.347538 0.206790 0.140 Uiso 1 1 calc R U . . .
H76B H 0.208945 0.285175 0.223152 0.140 Uiso 1 1 calc R U . . .
H76C H 0.218456 0.284861 0.166300 0.140 Uiso 1 1 calc R U . . .
C77 C 0.2953(4) 0.1705(3) 0.2154(3) 0.098(2) Uani 1 1 d . U . . .
H77A H 0.277343 0.160470 0.177990 0.147 Uiso 1 1 calc R U . . .
H77B H 0.259735 0.155684 0.232017 0.147 Uiso 1 1 calc R U . . .
H77C H 0.339328 0.143401 0.230818 0.147 Uiso 1 1 calc R U . . .
C78 C 0.50012(17) 0.34205(18) 0.38296(13) 0.0282(8) Uani 1 1 d . . . . .
C79 C 0.5291(2) 0.2991(2) 0.43345(15) 0.0449(10) Uani 1 1 d . . . . .
H79A H 0.543295 0.332529 0.463054 0.067 Uiso 1 1 calc R U . . .
H79B H 0.570368 0.270843 0.432080 0.067 Uiso 1 1 calc R U . . .
H79C H 0.492175 0.266494 0.437619 0.067 Uiso 1 1 calc R U . . .
C80 C 0.5546(2) 0.3972(2) 0.37709(16) 0.0450(10) Uani 1 1 d . . . . .
H80A H 0.533539 0.426753 0.346043 0.068 Uiso 1 1 calc R U . . .
H80B H 0.596353 0.371818 0.373496 0.068 Uiso 1 1 calc R U . . .
H80C H 0.568846 0.428283 0.407966 0.068 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'
Co Co 0.3494 0.9721 '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'
P P 0.1023 0.0942 '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
O1 Co1 O5 111.91(10) . . ?
O1 Co1 N1 106.80(10) . . ?
O1 Co1 N3 107.36(10) . . ?
O5 Co1 N1 109.79(11) . . ?
O5 Co1 N3 111.03(10) . . ?
N3 Co1 N1 109.83(11) . . ?
O9 Co2 N5 112.93(10) . . ?
O9 Co2 N7 108.49(10) . . ?
O13 Co2 O9 106.18(10) . . ?
O13 Co2 N5 104.85(10) . . ?
O13 Co2 N7 105.43(10) . . ?
N5 Co2 N7 117.99(11) . . ?
O1 P1 O2 108.04(12) . . ?
O1 P1 C1 109.59(14) . . ?
O3 P1 O1 115.43(13) . . ?
O3 P1 O2 111.08(13) . . ?
O3 P1 C1 108.86(14) . . ?
O2 P1 C1 103.14(14) . . ?
O5 P2 O6 109.07(12) . . ?
O5 P2 C21 109.12(15) . . ?
O6 P2 C21 100.33(14) . . ?
O7 P2 O5 114.99(13) . . ?
O7 P2 O6 111.83(12) . . ?
O7 P2 C21 110.49(14) . . ?
O9 P3 O10 108.05(12) . . ?
O9 P3 C41 109.41(14) . . ?
O10 P3 C41 101.16(14) . . ?
O11 P3 O9 114.63(13) . . ?
O11 P3 O10 112.43(12) . . ?
O11 P3 C41 110.29(14) . . ?
O13 P4 O14 107.27(12) . . ?
O13 P4 C78 109.55(14) . . ?
O14 P4 C78 101.94(14) . . ?
O15 P4 O13 114.87(13) . . ?
O15 P4 O14 112.26(13) . . ?
O15 P4 C78 110.14(14) . . ?
P1 O1 Co1 138.79(14) . . ?
C1 O4 H4 109.5 . . ?
C4 O2 P1 125.3(2) . . ?
P2 O5 Co1 137.72(14) . . ?
C21 O8 H8 109.5 . . ?
C24 O6 P2 126.91(19) . . ?
P3 O9 Co2 140.81(14) . . ?
C41 O12 H12 109.5 . . ?
C44 O10 P3 122.4(2) . . ?
P4 O13 Co2 148.08(15) . . ?
C66 O14 P4 124.7(2) . . ?
C78 O16 H16 109.5 . . ?
N2 N1 Co1 122.7(2) . . ?
C16 N1 Co1 131.6(2) . . ?
C16 N1 N2 105.7(3) . . ?
N1 N2 H2 124.3 . . ?
C19 N2 N1 111.4(3) . . ?
C19 N2 H2 124.3 . . ?
N4 N3 Co1 125.0(2) . . ?
C36 N3 Co1 129.2(2) . . ?
C36 N3 N4 105.6(3) . . ?
N3 N4 H4A 124.2 . . ?
C38 N4 N3 111.5(3) . . ?
C38 N4 H4A 124.2 . . ?
N6 N5 Co2 122.7(2) . . ?
C59 N5 Co2 130.2(2) . . ?
C59 N5 N6 105.7(3) . . ?
N5 N6 H6A 124.5 . . ?
C56 N6 N5 111.1(3) . . ?
C56 N6 H6A 124.5 . . ?
N8 N7 Co2 123.3(2) . . ?
C64 N7 Co2 129.8(2) . . ?
C64 N7 N8 105.7(3) . . ?
N7 N8 H8D 124.3 . . ?
C61 N8 N7 111.5(3) . . ?
C61 N8 H8D 124.3 . . ?
O4 C1 P1 110.3(2) . . ?
O4 C1 C2 111.0(3) . . ?
O4 C1 C3 106.3(3) . . ?
C2 C1 P1 106.8(2) . . ?
C2 C1 C3 110.0(3) . . ?
C3 C1 P1 112.5(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 O2 120.1(3) . . ?
C5 C4 C12 123.6(4) . . ?
C12 C4 O2 116.1(4) . . ?
C4 C5 C6 124.1(3) . . ?
C4 C5 C9 117.2(4) . . ?
C9 C5 C6 118.7(4) . . ?
C5 C6 H6 107.9 . . ?
C5 C6 C7 111.0(4) . . ?
C7 C6 H6 107.9 . . ?
C8 C6 C5 111.6(3) . . ?
C8 C6 H6 107.9 . . ?
C8 C6 C7 110.5(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9 119.7 . . ?
C10 C9 C5 120.7(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(5) . . ?
C12 C11 H11 119.2 . . ?
C4 C12 C13 121.2(4) . . ?
C11 C12 C4 116.4(5) . . ?
C11 C12 C13 122.4(4) . . ?
C12 C13 H13 107.3 . . ?
C12 C13 C14 114.4(4) . . ?
C12 C13 C15 111.3(4) . . ?
C14 C13 H13 107.3 . . ?
C14 C13 C15 108.9(4) . . ?
C15 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 121.0(3) . . ?
N1 C16 C18 109.6(3) . . ?
C18 C16 C17 129.4(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18 126.9 . . ?
C19 C18 C16 106.3(3) . . ?
C19 C18 H18 126.9 . . ?
N2 C19 C18 107.1(3) . . ?
N2 C19 C20 121.5(3) . . ?
C18 C19 C20 131.5(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C21 P2 107.7(2) . . ?
O8 C21 C22 111.0(3) . . ?
O8 C21 C23 105.9(3) . . ?
C22 C21 P2 108.8(2) . . ?
C22 C21 C23 111.4(3) . . ?
C23 C21 P2 112.0(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 O6 119.0(3) . . ?
C25 C24 C29 123.0(3) . . ?
C29 C24 O6 117.8(3) . . ?
C24 C25 C33 123.3(3) . . ?
C26 C25 C24 117.1(3) . . ?
C26 C25 C33 119.6(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C30 122.2(3) . . ?
C28 C29 C24 117.3(3) . . ?
C28 C29 C30 120.4(3) . . ?
C29 C30 H30 107.8 . . ?
C29 C30 C31 110.2(3) . . ?
C29 C30 C32 112.7(3) . . ?
C31 C30 H30 107.8 . . ?
C32 C30 H30 107.8 . . ?
C32 C30 C31 110.5(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33 108.1 . . ?
C25 C33 C34 111.7(3) . . ?
C25 C33 C35 110.0(3) . . ?
C34 C33 H33 108.1 . . ?
C34 C33 C35 110.6(3) . . ?
C35 C33 H33 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 C37 109.5(3) . . ?
N3 C36 C40 120.6(3) . . ?
C37 C36 C40 129.9(3) . . ?
C36 C37 H37 126.6 . . ?
C38 C37 C36 106.8(3) . . ?
C38 C37 H37 126.6 . . ?
N4 C38 C37 106.6(3) . . ?
N4 C38 C39 121.7(3) . . ?
C37 C38 C39 131.7(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O12 C41 P3 108.0(2) . . ?
O12 C41 C42 111.0(3) . . ?
O12 C41 C43 106.6(3) . . ?
C42 C41 P3 107.9(2) . . ?
C43 C41 P3 111.5(2) . . ?
C43 C41 C42 111.8(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 O10 117.8(3) . . ?
C45 C44 C49 123.9(3) . . ?
C49 C44 O10 118.1(3) . . ?
C44 C45 C46 116.7(3) . . ?
C44 C45 C53 122.6(3) . . ?
C46 C45 C53 120.6(3) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(4) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 118.9 . . ?
C47 C48 C49 122.2(3) . . ?
C49 C48 H48 118.9 . . ?
C44 C49 C50 121.4(3) . . ?
C48 C49 C44 116.1(3) . . ?
C48 C49 C50 122.3(3) . . ?
C49 C50 H50 107.6 . . ?
C49 C50 C51 108.8(3) . . ?
C49 C50 C52 113.7(3) . . ?
C51 C50 H50 107.6 . . ?
C52 C50 H50 107.6 . . ?
C52 C50 C51 111.2(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 C53 H53 107.6 . . ?
C45 C53 C54 113.4(3) . . ?
C45 C53 C55 108.4(3) . . ?
C54 C53 H53 107.6 . . ?
C54 C53 C55 112.0(3) . . ?
C55 C53 H53 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C56 C57 122.1(3) . . ?
N6 C56 C58 106.6(3) . . ?
C58 C56 C57 131.3(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58 126.6 . . ?
C56 C58 C59 106.8(3) . . ?
C59 C58 H58 126.6 . . ?
N5 C59 C58 109.8(3) . . ?
N5 C59 C60 120.4(3) . . ?
C58 C59 C60 129.8(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N8 C61 C62 121.2(3) . . ?
N8 C61 C63 106.5(3) . . ?
C63 C61 C62 132.2(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63 126.7 . . ?
C61 C63 C64 106.6(3) . . ?
C64 C63 H63 126.7 . . ?
N7 C64 C63 109.6(3) . . ?
N7 C64 C65 120.7(3) . . ?
C63 C64 C65 129.6(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 O14 118.7(3) . . ?
C67 C66 C71 123.3(3) . . ?
C71 C66 O14 117.9(3) . . ?
C66 C67 C68 117.3(3) . . ?
C66 C67 C75 122.7(3) . . ?
C68 C67 C75 119.9(3) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 C67 121.2(4) . . ?
C69 C68 H68 119.4 . . ?
C68 C69 H69 120.2 . . ?
C68 C69 C70 119.6(4) . . ?
C70 C69 H69 120.2 . . ?
C69 C70 H70 119.3 . . ?
C69 C70 C71 121.4(3) . . ?
C71 C70 H70 119.3 . . ?
C66 C71 C72 121.7(3) . . ?
C70 C71 C66 117.1(3) . . ?
C70 C71 C72 121.2(3) . . ?
C71 C72 H72 107.3 . . ?
C71 C72 C73 110.7(3) . . ?
C71 C72 C74 113.4(3) . . ?
C73 C72 H72 107.3 . . ?
C74 C72 H72 107.3 . . ?
C74 C72 C73 110.6(3) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C67 C75 H75 107.7 . . ?
C67 C75 C76 109.7(4) . . ?
C76 C75 H75 107.7 . . ?
C77 C75 C67 111.6(4) . . ?
C77 C75 H75 107.7 . . ?
C77 C75 C76 112.3(4) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O16 C78 P4 110.1(2) . . ?
O16 C78 C79 111.2(3) . . ?
O16 C78 C80 105.3(3) . . ?
C79 C78 P4 107.9(2) . . ?
C80 C78 P4 111.5(2) . . ?
C80 C78 C79 110.8(3) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
Co1 O1 1.943(2) . ?
Co1 O5 1.943(2) . ?
Co1 N1 2.007(3) . ?
Co1 N3 2.000(3) . ?
Co2 O9 1.934(2) . ?
Co2 O13 1.918(2) . ?
Co2 N5 2.007(3) . ?
Co2 N7 2.009(3) . ?
P1 O1 1.513(2) . ?
P1 O3 1.495(2) . ?
P1 O2 1.606(2) . ?
P1 C1 1.833(3) . ?
P2 O5 1.517(2) . ?
P2 O6 1.604(2) . ?
P2 O7 1.492(2) . ?
P2 C21 1.829(3) . ?
P3 O9 1.518(2) . ?
P3 O10 1.608(2) . ?
P3 O11 1.494(2) . ?
P3 C41 1.835(3) . ?
P4 O13 1.512(2) . ?
P4 O14 1.607(2) . ?
P4 O15 1.495(2) . ?
P4 C78 1.834(3) . ?
O4 H4 0.8400 . ?
O4 C1 1.430(4) . ?
O2 C4 1.412(4) . ?
O8 H8 0.8400 . ?
O8 C21 1.437(4) . ?
O6 C24 1.411(4) . ?
O12 H12 0.8400 . ?
O12 C41 1.438(4) . ?
O10 C44 1.416(4) . ?
O14 C66 1.412(4) . ?
O16 H16 0.8400 . ?
O16 C78 1.425(4) . ?
N1 N2 1.367(4) . ?
N1 C16 1.344(4) . ?
N2 H2 0.8800 . ?
N2 C19 1.336(4) . ?
N3 N4 1.365(4) . ?
N3 C36 1.349(4) . ?
N4 H4A 0.8800 . ?
N4 C38 1.339(4) . ?
N5 N6 1.370(4) . ?
N5 C59 1.342(4) . ?
N6 H6A 0.8800 . ?
N6 C56 1.344(4) . ?
N7 N8 1.361(4) . ?
N7 C64 1.343(4) . ?
N8 H8D 0.8800 . ?
N8 C61 1.340(4) . ?
C1 C2 1.524(5) . ?
C1 C3 1.526(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.380(6) . ?
C4 C12 1.405(6) . ?
C5 C6 1.518(6) . ?
C5 C9 1.408(6) . ?
C6 H6 1.0000 . ?
C6 C7 1.534(6) . ?
C6 C8 1.517(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.376(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(7) . ?
C12 C13 1.505(7) . ?
C13 H13 1.0000 . ?
C13 C14 1.540(7) . ?
C13 C15 1.542(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.490(5) . ?
C16 C18 1.396(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.376(5) . ?
C19 C20 1.494(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.516(5) . ?
C21 C23 1.524(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.397(4) . ?
C24 C29 1.399(4) . ?
C25 C26 1.388(5) . ?
C25 C33 1.522(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(5) . ?
C29 C30 1.523(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.529(5) . ?
C30 C32 1.524(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.533(5) . ?
C33 C35 1.535(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.387(5) . ?
C36 C40 1.493(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(5) . ?
C38 C39 1.493(5) . ?
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 1.524(5) . ?
C41 C43 1.523(5) . ?
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 C45 1.393(5) . ?
C44 C49 1.395(5) . ?
C45 C46 1.398(5) . ?
C45 C53 1.510(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.374(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.392(5) . ?
C49 C50 1.516(5) . ?
C50 H50 1.0000 . ?
C50 C51 1.540(6) . ?
C50 C52 1.535(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C54 1.516(5) . ?
C53 C55 1.529(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.492(5) . ?
C56 C58 1.378(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C59 1.384(5) . ?
C59 C60 1.490(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.497(5) . ?
C61 C63 1.379(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C64 1.387(5) . ?
C64 C65 1.496(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.388(5) . ?
C66 C71 1.396(5) . ?
C67 C68 1.399(5) . ?
C67 C75 1.516(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.380(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.389(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.393(5) . ?
C71 C72 1.522(5) . ?
C72 H72 1.0000 . ?
C72 C73 1.527(5) . ?
C72 C74 1.524(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75 1.0000 . ?
C75 C76 1.548(7) . ?
C75 C77 1.505(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.528(5) . ?
C78 C80 1.526(5) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4 O11 0.84 2.02 2.805(3) 154.4 1_455 yes
O8 H8 O15 0.84 1.94 2.767(3) 166.7 . yes
O12 H12 O3 0.84 1.99 2.806(3) 163.0 1_655 yes
O16 H16 O7 0.84 1.97 2.726(3) 149.8 . yes
N2 H2 O3 0.88 1.88 2.741(4) 165.9 . yes
N4 H4A O7 0.88 1.88 2.718(3) 159.7 . yes
N6 H6A O15 0.88 1.96 2.830(4) 167.4 . yes
N8 H8D O11 0.88 1.89 2.739(4) 162.8 . yes
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
Co1 N1 N2 C19 -179.5(2) . . . . ?
Co1 N1 C16 C17 -0.9(5) . . . . ?
Co1 N1 C16 C18 179.6(2) . . . . ?
Co1 N3 N4 C38 -176.5(2) . . . . ?
Co1 N3 C36 C37 176.2(3) . . . . ?
Co1 N3 C36 C40 -3.7(5) . . . . ?
Co2 N5 N6 C56 -167.6(2) . . . . ?
Co2 N5 C59 C58 165.8(2) . . . . ?
Co2 N5 C59 C60 -16.9(5) . . . . ?
Co2 N7 N8 C61 -168.9(2) . . . . ?
Co2 N7 C64 C63 167.5(2) . . . . ?
Co2 N7 C64 C65 -13.8(5) . . . . ?
P1 O2 C4 C5 -82.2(4) . . . . ?
P1 O2 C4 C12 102.9(4) . . . . ?
P2 O6 C24 C25 -90.6(3) . . . . ?
P2 O6 C24 C29 94.7(3) . . . . ?
P3 O10 C44 C45 88.7(3) . . . . ?
P3 O10 C44 C49 -95.5(3) . . . . ?
P4 O14 C66 C67 91.4(3) . . . . ?
P4 O14 C66 C71 -92.8(3) . . . . ?
O1 P1 O2 C4 -36.5(3) . . . . ?
O1 P1 C1 O4 -165.7(2) . . . . ?
O1 P1 C1 C2 73.6(3) . . . . ?
O1 P1 C1 C3 -47.2(3) . . . . ?
O3 P1 O1 Co1 37.4(3) . . . . ?
O3 P1 O2 C4 91.1(3) . . . . ?
O3 P1 C1 O4 67.2(2) . . . . ?
O3 P1 C1 C2 -53.5(3) . . . . ?
O3 P1 C1 C3 -174.3(2) . . . . ?
O2 P1 O1 Co1 162.37(19) . . . . ?
O2 P1 C1 O4 -50.8(2) . . . . ?
O2 P1 C1 C2 -171.5(2) . . . . ?
O2 P1 C1 C3 67.7(3) . . . . ?
O2 C4 C5 C6 1.9(6) . . . . ?
O2 C4 C5 C9 -176.9(3) . . . . ?
O2 C4 C12 C11 177.0(3) . . . . ?
O2 C4 C12 C13 -0.8(5) . . . . ?
O5 P2 O6 C24 -58.8(3) . . . . ?
O5 P2 C21 O8 174.6(2) . . . . ?
O5 P2 C21 C22 54.2(3) . . . . ?
O5 P2 C21 C23 -69.4(3) . . . . ?
O6 P2 O5 Co1 127.5(2) . . . . ?
O6 P2 C21 O8 -70.9(2) . . . . ?
O6 P2 C21 C22 168.7(2) . . . . ?
O6 P2 C21 C23 45.1(3) . . . . ?
O6 C24 C25 C26 -174.1(3) . . . . ?
O6 C24 C25 C33 6.6(5) . . . . ?
O6 C24 C29 C28 174.3(3) . . . . ?
O6 C24 C29 C30 -3.0(4) . . . . ?
O7 P2 O5 Co1 1.0(3) . . . . ?
O7 P2 O6 C24 69.5(3) . . . . ?
O7 P2 C21 O8 47.3(3) . . . . ?
O7 P2 C21 C22 -73.2(3) . . . . ?
O7 P2 C21 C23 163.3(2) . . . . ?
O9 P3 O10 C44 55.5(3) . . . . ?
O9 P3 C41 O12 177.77(19) . . . . ?
O9 P3 C41 C42 -62.2(3) . . . . ?
O9 P3 C41 C43 61.0(3) . . . . ?
O10 P3 O9 Co2 -126.7(2) . . . . ?
O10 P3 C41 O12 63.9(2) . . . . ?
O10 P3 C41 C42 -176.0(2) . . . . ?
O10 P3 C41 C43 -52.9(3) . . . . ?
O10 C44 C45 C46 178.9(3) . . . . ?
O10 C44 C45 C53 3.7(5) . . . . ?
O10 C44 C49 C48 -178.9(3) . . . . ?
O10 C44 C49 C50 -3.1(5) . . . . ?
O11 P3 O9 Co2 -0.5(3) . . . . ?
O11 P3 O10 C44 -72.0(3) . . . . ?
O11 P3 C41 O12 -55.3(2) . . . . ?
O11 P3 C41 C42 64.8(3) . . . . ?
O11 P3 C41 C43 -172.1(2) . . . . ?
O13 P4 O14 C66 44.0(3) . . . . ?
O13 P4 C78 O16 163.2(2) . . . . ?
O13 P4 C78 C79 -75.3(3) . . . . ?
O13 P4 C78 C80 46.6(3) . . . . ?
O14 P4 O13 Co2 -156.6(3) . . . . ?
O14 P4 C78 O16 49.8(2) . . . . ?
O14 P4 C78 C79 171.3(2) . . . . ?
O14 P4 C78 C80 -66.8(3) . . . . ?
O14 C66 C67 C68 175.8(3) . . . . ?
O14 C66 C67 C75 -2.7(5) . . . . ?
O14 C66 C71 C70 -175.9(3) . . . . ?
O14 C66 C71 C72 1.8(5) . . . . ?
O15 P4 O13 Co2 -31.1(3) . . . . ?
O15 P4 O14 C66 -83.1(3) . . . . ?
O15 P4 C78 O16 -69.5(3) . . . . ?
O15 P4 C78 C79 52.0(3) . . . . ?
O15 P4 C78 C80 173.9(3) . . . . ?
N1 N2 C19 C18 -0.1(4) . . . . ?
N1 N2 C19 C20 178.9(3) . . . . ?
N1 C16 C18 C19 -0.3(4) . . . . ?
N2 N1 C16 C17 179.8(3) . . . . ?
N2 N1 C16 C18 0.2(4) . . . . ?
N3 N4 C38 C37 0.2(4) . . . . ?
N3 N4 C38 C39 -178.3(4) . . . . ?
N3 C36 C37 C38 0.0(4) . . . . ?
N4 N3 C36 C37 0.2(4) . . . . ?
N4 N3 C36 C40 -179.8(3) . . . . ?
N5 N6 C56 C57 -177.6(4) . . . . ?
N5 N6 C56 C58 0.5(4) . . . . ?
N6 N5 C59 C58 -0.6(4) . . . . ?
N6 N5 C59 C60 176.6(3) . . . . ?
N6 C56 C58 C59 -0.8(4) . . . . ?
N7 N8 C61 C62 -179.9(4) . . . . ?
N7 N8 C61 C63 0.6(4) . . . . ?
N8 N7 C64 C63 -0.1(4) . . . . ?
N8 N7 C64 C65 178.6(3) . . . . ?
N8 C61 C63 C64 -0.6(4) . . . . ?
C1 P1 O1 Co1 -85.9(2) . . . . ?
C1 P1 O2 C4 -152.5(3) . . . . ?
C4 C5 C6 C7 -123.4(4) . . . . ?
C4 C5 C6 C8 113.0(5) . . . . ?
C4 C5 C9 C10 1.1(6) . . . . ?
C4 C12 C13 C14 -162.3(4) . . . . ?
C4 C12 C13 C15 73.8(5) . . . . ?
C5 C4 C12 C11 2.4(6) . . . . ?
C5 C4 C12 C13 -175.5(4) . . . . ?
C5 C9 C10 C11 0.1(7) . . . . ?
C6 C5 C9 C10 -177.7(4) . . . . ?
C9 C5 C6 C7 55.4(5) . . . . ?
C9 C5 C6 C8 -68.3(5) . . . . ?
C9 C10 C11 C12 -0.1(8) . . . . ?
C10 C11 C12 C4 -1.1(6) . . . . ?
C10 C11 C12 C13 176.8(4) . . . . ?
C11 C12 C13 C14 20.0(6) . . . . ?
C11 C12 C13 C15 -104.0(5) . . . . ?
C12 C4 C5 C6 176.4(4) . . . . ?
C12 C4 C5 C9 -2.4(6) . . . . ?
C16 N1 N2 C19 -0.1(4) . . . . ?
C16 C18 C19 N2 0.2(4) . . . . ?
C16 C18 C19 C20 -178.6(4) . . . . ?
C17 C16 C18 C19 -179.8(4) . . . . ?
C21 P2 O5 Co1 -123.8(2) . . . . ?
C21 P2 O6 C24 -173.3(2) . . . . ?
C24 C25 C26 C27 -0.1(5) . . . . ?
C24 C25 C33 C34 -124.5(4) . . . . ?
C24 C25 C33 C35 112.2(4) . . . . ?
C24 C29 C30 C31 90.3(4) . . . . ?
C24 C29 C30 C32 -145.8(3) . . . . ?
C25 C24 C29 C28 -0.2(5) . . . . ?
C25 C24 C29 C30 -177.5(3) . . . . ?
C25 C26 C27 C28 -0.3(6) . . . . ?
C26 C25 C33 C34 56.2(4) . . . . ?
C26 C25 C33 C35 -67.1(4) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C27 C28 C29 C24 -0.3(5) . . . . ?
C27 C28 C29 C30 177.0(3) . . . . ?
C28 C29 C30 C31 -86.9(4) . . . . ?
C28 C29 C30 C32 37.0(4) . . . . ?
C29 C24 C25 C26 0.4(5) . . . . ?
C29 C24 C25 C33 -178.9(3) . . . . ?
C33 C25 C26 C27 179.2(3) . . . . ?
C36 N3 N4 C38 -0.2(4) . . . . ?
C36 C37 C38 N4 -0.1(4) . . . . ?
C36 C37 C38 C39 178.1(4) . . . . ?
C40 C36 C37 C38 179.9(4) . . . . ?
C41 P3 O9 Co2 123.9(2) . . . . ?
C41 P3 O10 C44 170.4(2) . . . . ?
C44 C45 C46 C47 -0.9(5) . . . . ?
C44 C45 C53 C54 -145.8(3) . . . . ?
C44 C45 C53 C55 89.2(4) . . . . ?
C44 C49 C50 C51 -76.4(4) . . . . ?
C44 C49 C50 C52 159.1(3) . . . . ?
C45 C44 C49 C48 -3.4(5) . . . . ?
C45 C44 C49 C50 172.4(3) . . . . ?
C45 C46 C47 C48 -1.3(6) . . . . ?
C46 C45 C53 C54 39.2(5) . . . . ?
C46 C45 C53 C55 -85.8(4) . . . . ?
C46 C47 C48 C49 1.3(6) . . . . ?
C47 C48 C49 C44 0.9(6) . . . . ?
C47 C48 C49 C50 -174.8(4) . . . . ?
C48 C49 C50 C51 99.1(4) . . . . ?
C48 C49 C50 C52 -25.4(5) . . . . ?
C49 C44 C45 C46 3.4(5) . . . . ?
C49 C44 C45 C53 -171.8(3) . . . . ?
C53 C45 C46 C47 174.4(3) . . . . ?
C56 C58 C59 N5 0.9(4) . . . . ?
C56 C58 C59 C60 -176.0(4) . . . . ?
C57 C56 C58 C59 177.0(4) . . . . ?
C59 N5 N6 C56 0.1(4) . . . . ?
C61 C63 C64 N7 0.4(4) . . . . ?
C61 C63 C64 C65 -178.1(4) . . . . ?
C62 C61 C63 C64 179.9(4) . . . . ?
C64 N7 N8 C61 -0.3(4) . . . . ?
C66 C67 C68 C69 -0.3(6) . . . . ?
C66 C67 C75 C76 109.6(4) . . . . ?
C66 C67 C75 C77 -125.2(4) . . . . ?
C66 C71 C72 C73 -83.7(4) . . . . ?
C66 C71 C72 C74 151.3(3) . . . . ?
C67 C66 C71 C70 -0.3(5) . . . . ?
C67 C66 C71 C72 177.4(3) . . . . ?
C67 C68 C69 C70 0.3(6) . . . . ?
C68 C67 C75 C76 -68.9(5) . . . . ?
C68 C67 C75 C77 56.3(5) . . . . ?
C68 C69 C70 C71 -0.3(6) . . . . ?
C69 C70 C71 C66 0.3(5) . . . . ?
C69 C70 C71 C72 -177.4(3) . . . . ?
C70 C71 C72 C73 93.8(4) . . . . ?
C70 C71 C72 C74 -31.2(5) . . . . ?
C71 C66 C67 C68 0.3(5) . . . . ?
C71 C66 C67 C75 -178.2(4) . . . . ?
C75 C67 C68 C69 178.3(4) . . . . ?
C78 P4 O13 Co2 93.5(3) . . . . ?
C78 P4 O14 C66 159.1(2) . . . . ?
