#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:41:47 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289457 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247825.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_7247825
loop_
_publ_author_name
'Zhang, Menglei'
'Li, Zhongkui'
'Zhu, Yanhong'
'Yan, Li'
'Zhong, Xue'
'Zhang, Yijie'
'Li, Ziyao'
'Bai, Yixiang'
'Li, Hui'
_publ_section_title
;
 Mimic uracil--uracil base pairing: self-assembly and single crystal
 structure
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              261
_journal_page_last               267
_journal_paper_doi               10.1039/D3CE01056B
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C20 H24 Co N8 O4, C29 H33 Co N10 O11 P, C9 H11 N2 O8 P, 7(H2 O)'
_chemical_formula_sum            'C58 H82 Co2 N20 O30 P2'
_chemical_formula_weight         1719.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-16 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.376(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.700(2)
_cell_length_b                   31.930(6)
_cell_length_c                   11.774(2)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.288
_cell_measurement_theta_min      2.205
_cell_volume                     4220.1(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_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  0.0467
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41264
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.331
_diffrn_reflns_theta_min         1.803
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1598 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.8639.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.082(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         15105
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0774P)²+2.0978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1402
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                12944
_reflns_number_total             15105
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01056b2.cif
_cod_data_source_block           3_a
_cod_depositor_comments
'Adding full bibliography for 7247822--7247826.cif.'
_cod_database_code               7247825
_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   0.975
_shelx_estimated_absorpt_t_min   0.860
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.918(19)
 0.082(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 H3a-H35a
 2.12 with sigma of 0.02
 O3-H3b
 0.85 with sigma of 0.02
 O16-H28a
 1.962 with sigma of 0.02
 O9-H25b
 1.916 with sigma of 0.02
 N5-H26a
 2.01 with sigma of 0.02
 H24c-H25b
 2.12 with sigma of 0.02
 H3b-O3
 0.85 with sigma of 0.02
 H8a-H26b_$5
 2.12 with sigma of 0.02
 H27a-O28
 1.938 with sigma of 0.02
 H3b_$2-H27a
 2.12 with sigma of 0.02
 O2-H33a
 2.05 with sigma of 0.02
 H33b-N7_$5
 2.05 with sigma of 0.02
 H24d-O33
 2.07 with sigma of 0.02
 H6b_$9-H33a
 2.12 with sigma of 0.02
 H33b-H24d
 2.12 with sigma of 0.02
 H33a-H24d
 2.09 with sigma of 0.02
 H24d-H33a
 2.12 with sigma of 0.02
 Co2-H7a \\sim Co2-H7b
 with sigma of 0.02
4. Restrained planarity
 N18, C29, N17, C26, C27, C28
 with sigma of 0.1
 C57, C56, C55, N20, C58, N19
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O28) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O22) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6.a Free rotating group:
 O7(H7a,H7b), O24(H24c,H24d), O25(H25a,H25b), O26(H26a,H26b), O27(H27a,H27b),
 O28(H28a,H28b), O33(H33a,H33b), O35(H35a,H35b)
6.b Rotating group:
 O1(H1a,H1b), O2(H2a,H2b), O3(H3a,H3b), O4(H4a,H4b), O6(H6a,H6b), O8(H8a,H8b)
6.c Ternary CH refined with riding coordinates:
 C22(H22), C23(H23), C25(H25), C51(H51), C52(H52), C54(H54)
6.d Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C24(H24a,H24b), C50(H50a,H50b), C53(H53a,H53b)
6.e Aromatic/amide H refined with riding coordinates:
 N18(H18), C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
  C26(H26), C27(H27), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
 C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45),
  C46(H46), C48(H48), C49(H49), N20(H20a), C56(H56), C57(H57)
6.f Idealised tetrahedral OH refined as rotating group:
 O13(H13), O21(H21)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Co1 Co 1.40820(7) 0.21333(3) -0.05025(7) 0.02565(18) Uani 1 1 d . . . . .
Co2 Co 0.94567(7) 0.20969(3) 0.40594(7) 0.0306(2) Uani 1 1 d D . . . .
P1 P 1.02776(14) 0.19534(5) 0.14963(14) 0.0266(3) Uani 1 1 d . . . . .
O1 O 1.5877(3) 0.20869(16) -0.0444(4) 0.0366(10) Uani 1 1 d . . . . .
H1A H 1.593810 0.202716 -0.113643 0.055 Uiso 1 1 d R U . . .
H1B H 1.619661 0.187538 -0.001790 0.055 Uiso 1 1 d R U . . .
O2 O 1.3465(4) 0.20935(16) -0.2356(3) 0.0340(9) Uani 1 1 d D . . . .
H2A H 1.333041 0.238170 -0.259879 0.051 Uiso 1 1 d R U . . .
H2B H 1.411786 0.203488 -0.268051 0.051 Uiso 1 1 d R U . . .
O3 O 1.4656(4) 0.22034(15) 0.1332(4) 0.0403(11) Uani 1 1 d D . . . .
H3A H 1.405518 0.219102 0.161550 0.060 Uiso 1 1 d DR U . . .
H3B H 1.493092 0.245231 0.150730 0.060 Uiso 1 1 d DR U . . .
O4 O 1.2291(4) 0.21731(16) -0.0425(4) 0.0402(11) Uani 1 1 d . . . . .
H4A H 1.209076 0.194526 -0.013554 0.060 Uiso 1 1 d R U . . .
H4B H 1.180825 0.218468 -0.112922 0.060 Uiso 1 1 d R U . . .
O5 O 1.0207(4) 0.20821(17) 0.2701(4) 0.0393(10) Uani 1 1 d . . . . .
O6 O 1.1226(4) 0.2108(2) 0.5180(4) 0.0570(13) Uani 1 1 d . . . . .
H6A H 1.143636 0.236376 0.547836 0.085 Uiso 1 1 d R U . . .
H6B H 1.130306 0.195616 0.583285 0.085 Uiso 1 1 d R U . . .
O7 O 0.8890(5) 0.2089(2) 0.5617(4) 0.0539(13) Uani 1 1 d G . . . .
H7A H 0.907174 0.190729 0.616356 0.081 Uiso 1 1 d DG U . . .
H7B H 0.828969 0.221570 0.572385 0.081 Uiso 1 1 d DG U . . .
O8 O 0.7683(4) 0.20796(17) 0.3019(4) 0.0385(10) Uani 1 1 d . . . . .
H8A H 0.760882 0.193893 0.235985 0.058 Uiso 1 1 d DR U . . .
H8B H 0.743114 0.233194 0.275890 0.058 Uiso 1 1 d R U . . .
O9 O 0.9462(4) 0.15867(14) 0.0977(4) 0.0377(11) Uani 1 1 d D . . . .
O10 O 1.1547(4) 0.18834(15) 0.1466(4) 0.0321(10) Uani 1 1 d . . . . .
O11 O 0.9867(4) 0.23530(15) 0.0628(4) 0.0371(11) Uani 1 1 d . . . . .
O12 O 0.8955(4) 0.32088(15) 0.0185(4) 0.0381(11) Uani 1 1 d . . . . .
O13 O 0.8170(6) 0.30188(17) -0.2544(5) 0.0553(15) Uani 1 1 d . . . . .
H13 H 0.758144 0.287362 -0.283090 0.083 Uiso 1 1 calc R U . . .
O14 O 1.3291(5) 0.40978(16) 0.3162(5) 0.0515(14) Uani 1 1 d . . . . .
O15 O 1.0179(6) 0.42464(16) -0.0077(6) 0.0676(19) Uani 1 1 d . U . . .
N1 N 1.4152(5) 0.28154(18) -0.0726(5) 0.0306(13) Uani 1 1 d . . . . .
N2 N 1.4011(5) 0.14469(18) -0.0474(5) 0.0358(14) Uani 1 1 d . . . . .
N3 N 0.9356(5) 0.2773(2) 0.4035(5) 0.0369(15) Uani 1 1 d . . . . .
N4 N 0.9415(5) 0.1415(2) 0.4157(5) 0.0368(15) Uani 1 1 d . . . . .
N5 N 1.3144(7) 0.5621(2) -0.1464(7) 0.0541(18) Uani 1 1 d D . . . .
N6 N 1.3539(7) -0.1358(2) -0.1482(7) 0.0568(19) Uani 1 1 d . . . . .
N7 N 0.8460(10) 0.5562(3) 0.3160(10) 0.086(3) Uani 1 1 d . U . . .
N8 N 0.8486(10) -0.1378(3) 0.3547(9) 0.080(3) Uani 1 1 d . . . . .
N9 N 1.3347(6) 0.4313(2) -0.0986(6) 0.0484(16) Uani 1 1 d . . . . .
N10 N 1.4028(6) 0.4109(2) -0.1404(6) 0.0464(16) Uani 1 1 d . . . . .
N11 N 1.3592(7) 0.0125(3) -0.0624(7) 0.0620(19) Uani 1 1 d . . . . .
N12 N 1.4074(7) -0.0049(2) -0.1244(7) 0.0586(19) Uani 1 1 d . . . . .
N13 N 0.9202(7) 0.4282(2) 0.3200(7) 0.0567(18) Uani 1 1 d . . . . .
N14 N 0.8722(7) 0.4071(2) 0.3808(7) 0.0548(18) Uani 1 1 d . . . . .
N15 N 0.9289(7) 0.0111(3) 0.3822(8) 0.068(2) Uani 1 1 d . . . . .
N16 N 0.8542(8) -0.0075(2) 0.4182(7) 0.065(2) Uani 1 1 d . . . . .
N17 N 1.0728(5) 0.35765(18) 0.0522(5) 0.0351(13) Uani 1 1 d . . . . .
N18 N 1.1729(5) 0.41568(18) 0.1512(5) 0.0404(14) Uani 1 1 d . . . . .
H18 H 1.182385 0.442395 0.156328 0.048 Uiso 1 1 calc R U . . .
C1 C 1.3918(9) 0.5395(3) -0.1912(8) 0.054(2) Uani 1 1 d . . . . .
H1 H 1.439451 0.553749 -0.229708 0.065 Uiso 1 1 calc R U . . .
C2 C 1.4013(8) 0.4964(3) -0.1812(8) 0.054(2) Uani 1 1 d . . . . .
H2 H 1.452557 0.481572 -0.214185 0.065 Uiso 1 1 calc R U . . .
C3 C 1.3321(7) 0.4760(2) -0.1205(7) 0.0418(18) Uani 1 1 d . . . . .
C4 C 1.2553(9) 0.4979(2) -0.0745(9) 0.059(2) Uani 1 1 d . . . . .
H4 H 1.208581 0.484462 -0.033489 0.071 Uiso 1 1 calc R U . . .
C5 C 1.2495(9) 0.5414(3) -0.0912(9) 0.060(2) Uani 1 1 d . . . . .
H5 H 1.196277 0.556449 -0.061382 0.072 Uiso 1 1 calc R U . . .
C6 C 1.4700(7) 0.2991(2) -0.1457(7) 0.0383(17) Uani 1 1 d . . . . .
H6 H 1.511208 0.281771 -0.184008 0.046 Uiso 1 1 calc R U . . .
C7 C 1.4692(8) 0.3417(2) -0.1678(7) 0.0470(19) Uani 1 1 d . . . . .
H7 H 1.511409 0.352758 -0.217001 0.056 Uiso 1 1 calc R U . . .
C8 C 1.4050(6) 0.3670(2) -0.1158(6) 0.0355(16) Uani 1 1 d . . . . .
C9 C 1.3506(7) 0.3492(2) -0.0374(8) 0.0459(19) Uani 1 1 d . . . . .
H9 H 1.309259 0.365853 0.002530 0.055 Uiso 1 1 calc R U . . .
C10 C 1.3581(7) 0.3064(2) -0.0188(7) 0.0435(19) Uani 1 1 d . . . . .
H10 H 1.321052 0.294795 0.033999 0.052 Uiso 1 1 calc R U . . .
C11 C 1.4576(7) 0.1223(2) -0.1108(7) 0.0406(18) Uani 1 1 d . . . . .
H11 H 1.503983 0.136457 -0.150919 0.049 Uiso 1 1 calc R U . . .
C12 C 1.4504(7) 0.0791(3) -0.1196(8) 0.0468(19) Uani 1 1 d . . . . .
H12 H 1.491450 0.064523 -0.164095 0.056 Uiso 1 1 calc R U . . .
C13 C 1.3803(8) 0.0581(2) -0.0603(7) 0.047(2) Uani 1 1 d . . . . .
C14 C 1.3217(9) 0.0810(3) 0.0038(10) 0.065(3) Uani 1 1 d . . . . .
H14 H 1.273901 0.067638 0.043825 0.078 Uiso 1 1 calc R U . . .
C15 C 1.3335(8) 0.1243(2) 0.0091(7) 0.0460(19) Uani 1 1 d . . . . .
H15 H 1.293253 0.139517 0.053194 0.055 Uiso 1 1 calc R U . . .
C16 C 1.4142(9) -0.1148(3) -0.2104(10) 0.062(3) Uani 1 1 d . . . . .
H16 H 1.445720 -0.129796 -0.262141 0.074 Uiso 1 1 calc R U . . .
C17 C 1.4325(10) -0.0724(3) -0.2030(11) 0.070(3) Uani 1 1 d . . . . .
H17 H 1.475342 -0.058939 -0.247829 0.084 Uiso 1 1 calc R U . . .
C18 C 1.3849(7) -0.0505(2) -0.1264(9) 0.051(2) Uani 1 1 d . . . . .
C19 C 1.3191(8) -0.0711(3) -0.0602(9) 0.057(2) Uani 1 1 d . . . . .
H19 H 1.284978 -0.056429 -0.009763 0.069 Uiso 1 1 calc R U . . .
C20 C 1.3069(8) -0.1140(3) -0.0726(9) 0.057(2) Uani 1 1 d . . . . .
H20 H 1.265341 -0.128398 -0.028135 0.068 Uiso 1 1 calc R U . . .
C21 C 0.8647(6) 0.2465(2) 0.0329(7) 0.0395(16) Uani 1 1 d . . . . .
H21A H 0.842365 0.252874 0.104341 0.047 Uiso 1 1 calc R U . . .
H21B H 0.816318 0.223206 -0.006447 0.047 Uiso 1 1 calc R U . . .
C22 C 0.8420(6) 0.2839(2) -0.0470(7) 0.0370(16) Uani 1 1 d . . . . .
H22 H 0.755736 0.288295 -0.075582 0.044 Uiso 1 1 calc R U . . .
C23 C 0.8915(7) 0.2815(2) -0.1556(6) 0.0377(17) Uani 1 1 d . . . . .
H23 H 0.905278 0.252408 -0.174328 0.045 Uiso 1 1 calc R U . . .
C24 C 1.0084(7) 0.3053(2) -0.1143(6) 0.0395(16) Uani 1 1 d . . . . .
H24A H 1.071860 0.287759 -0.067221 0.047 Uiso 1 1 calc R U . . .
H24B H 1.032127 0.316871 -0.180425 0.047 Uiso 1 1 calc R U . . .
C25 C 0.9747(6) 0.3393(2) -0.0405(6) 0.0349(15) Uani 1 1 d . . . . .
H25 H 0.932760 0.361697 -0.092859 0.042 Uiso 1 1 calc R U . . .
C26 C 1.1461(6) 0.3325(2) 0.1348(6) 0.0335(15) Uani 1 1 d . . . . .
H26 H 1.134457 0.303708 0.130218 0.040 Uiso 1 1 calc R U . . .
C27 C 1.2340(6) 0.3483(2) 0.2220(7) 0.0356(15) Uani 1 1 d . . . . .
H27 H 1.285562 0.330282 0.274256 0.043 Uiso 1 1 calc R U . . .
C28 C 1.2503(6) 0.3919(2) 0.2366(6) 0.0364(16) Uani 1 1 d . . . . .
C29 C 1.0835(7) 0.4012(2) 0.0601(7) 0.0407(17) Uani 1 1 d . . . . .
C30 C 0.9138(12) 0.5410(4) 0.2562(14) 0.097(4) Uani 1 1 d . . . . .
H30 H 0.946139 0.559182 0.211715 0.117 Uiso 1 1 calc R U . . .
C31 C 0.9405(9) 0.4981(3) 0.2558(12) 0.081(3) Uani 1 1 d . . . . .
H31 H 0.989508 0.487710 0.212513 0.097 Uiso 1 1 calc R U . . .
C32 C 0.8913(8) 0.4725(3) 0.3217(9) 0.059(2) Uani 1 1 d . . . . .
C33 C 0.8158(11) 0.4883(3) 0.3823(10) 0.080(3) Uani 1 1 d . . . . .
H33 H 0.780807 0.470773 0.425947 0.096 Uiso 1 1 calc R U . . .
C34 C 0.7932(14) 0.5312(4) 0.3766(13) 0.103(5) Uani 1 1 d . . . . .
H34 H 0.740993 0.542497 0.415176 0.124 Uiso 1 1 calc R U . . .
C35 C 0.9779(7) 0.3009(2) 0.3299(7) 0.0454(19) Uani 1 1 d . . . . .
H35 H 1.022392 0.287954 0.285681 0.054 Uiso 1 1 calc R U . . .
C36 C 0.9588(9) 0.3426(3) 0.3170(8) 0.060(3) Uani 1 1 d . . . . .
H36 H 0.987815 0.357484 0.263074 0.073 Uiso 1 1 calc R U . . .
C37 C 0.8970(7) 0.3631(3) 0.3832(8) 0.0453(19) Uani 1 1 d . . . . .
C38 C 0.8575(8) 0.3401(3) 0.4614(9) 0.056(2) Uani 1 1 d . . . . .
H38 H 0.815562 0.353044 0.508141 0.067 Uiso 1 1 calc R U . . .
C39 C 0.8788(9) 0.2987(3) 0.4716(9) 0.057(2) Uani 1 1 d . . . . .
H39 H 0.853298 0.283880 0.528023 0.069 Uiso 1 1 calc R U . . .
C40 C 1.0186(7) 0.1192(2) 0.3757(7) 0.0405(17) Uani 1 1 d . . . . .
H40 H 1.078467 0.133247 0.353476 0.049 Uiso 1 1 calc R U . . .
C41 C 1.0133(9) 0.0749(3) 0.3655(8) 0.059(2) Uani 1 1 d . . . . .
H41 H 1.067945 0.060263 0.336755 0.071 Uiso 1 1 calc R U . . .
C42 C 0.9269(8) 0.0548(3) 0.3985(7) 0.047(2) Uani 1 1 d . . . . .
C43 C 0.8470(10) 0.0774(3) 0.4446(10) 0.068(3) Uani 1 1 d . . . . .
H43 H 0.788875 0.064050 0.471291 0.081 Uiso 1 1 calc R U . . .
C44 C 0.8590(8) 0.1208(3) 0.4483(8) 0.050(2) Uani 1 1 d . . . . .
H44 H 0.804816 0.136222 0.475747 0.060 Uiso 1 1 calc R U . . .
C45 C 0.9202(14) -0.1133(4) 0.3171(14) 0.107(5) Uani 1 1 d . . . . .
H45 H 0.967465 -0.125467 0.274537 0.129 Uiso 1 1 calc R U . . .
C46 C 0.9303(12) -0.0711(3) 0.3359(11) 0.084(3) Uani 1 1 d . . . . .
H46 H 0.983291 -0.055464 0.307374 0.101 Uiso 1 1 calc R U . . .
C47 C 0.8608(9) -0.0522(3) 0.3976(9) 0.058(2) Uani 1 1 d . . . . .
C48 C 0.7851(12) -0.0767(3) 0.4338(12) 0.087(3) Uani 1 1 d . . . . .
H48 H 0.734431 -0.064795 0.473148 0.104 Uiso 1 1 calc R U . . .
C49 C 0.7813(12) -0.1194(3) 0.4133(11) 0.082(3) Uani 1 1 d . . . . .
H49 H 0.729521 -0.135675 0.441756 0.098 Uiso 1 1 calc R U . . .
P2 P 0.60699(13) 0.21145(6) 0.64920(13) 0.0314(3) Uani 1 1 d . . . . .
O16 O 0.6922(4) 0.24056(17) 0.6098(4) 0.0444(12) Uani 1 1 d D . . . .
O17 O 0.4888(4) 0.23261(17) 0.6413(4) 0.0446(12) Uani 1 1 d . . . . .
O18 O 0.6592(5) 0.19026(18) 0.7666(4) 0.0485(13) Uani 1 1 d . . . . .
O19 O 0.5772(5) 0.17334(14) 0.5567(4) 0.0419(12) Uani 1 1 d . . . . .
O20 O 0.5383(4) 0.10580(14) 0.3959(4) 0.0374(11) Uani 1 1 d . . . . .
O21 O 0.2691(4) 0.12463(17) 0.2862(5) 0.0506(14) Uani 1 1 d . . . . .
H21 H 0.255642 0.142366 0.233732 0.076 Uiso 1 1 calc R U . . .
O22 O 0.4905(7) -0.00766(19) 0.4838(7) 0.088(2) Uani 1 1 d . U . . .
O23 O 0.8020(5) 0.00177(17) 0.8176(5) 0.0550(15) Uani 1 1 d . . . . .
N19 N 0.5539(6) 0.05858(18) 0.5507(6) 0.0455(16) Uani 1 1 d . . . . .
N20 N 0.6462(6) -0.00127(19) 0.6524(6) 0.0487(17) Uani 1 1 d . . . . .
H20A H 0.649033 -0.028087 0.659378 0.058 Uiso 1 1 calc R U . . .
C50 C 0.5539(6) 0.1812(2) 0.4322(5) 0.0318(14) Uani 1 1 d . . . . .
H50A H 0.628256 0.182697 0.411358 0.038 Uiso 1 1 calc R U . . .
H50B H 0.512676 0.207734 0.412042 0.038 Uiso 1 1 calc R U . . .
C51 C 0.4771(6) 0.14575(19) 0.3643(5) 0.0276(13) Uani 1 1 d . . . . .
H51 H 0.464670 0.150496 0.279408 0.033 Uiso 1 1 calc R U . . .
C52 C 0.3548(6) 0.1400(2) 0.3867(7) 0.0399(17) Uani 1 1 d . . . . .
H52 H 0.327847 0.166173 0.414346 0.048 Uiso 1 1 calc R U . . .
C53 C 0.3804(6) 0.1067(3) 0.4840(7) 0.0480(19) Uani 1 1 d . . . . .
H53A H 0.413357 0.119154 0.561503 0.058 Uiso 1 1 calc R U . . .
H53B H 0.308835 0.091272 0.483426 0.058 Uiso 1 1 calc R U . . .
C54 C 0.4702(7) 0.0790(2) 0.4509(7) 0.0442(18) Uani 1 1 d . . . . .
H54 H 0.428545 0.057779 0.393971 0.053 Uiso 1 1 calc R U . . .
C55 C 0.7270(7) 0.0214(2) 0.7374(7) 0.0434(18) Uani 1 1 d . . . . .
C56 C 0.7158(7) 0.0656(2) 0.7272(7) 0.0481(19) Uani 1 1 d . . . . .
H56 H 0.764809 0.083023 0.783823 0.058 Uiso 1 1 calc R U . . .
C57 C 0.6336(7) 0.0818(2) 0.6347(7) 0.0455(18) Uani 1 1 d . . . . .
H57 H 0.630254 0.110834 0.626800 0.055 Uiso 1 1 calc R U . . .
C58 C 0.5604(8) 0.0152(2) 0.5562(8) 0.056(2) Uani 1 1 d . . . . .
O24 O 1.0443(6) 0.1852(2) -0.2251(5) 0.0657(17) Uani 1 1 d G . . . .
H24C H 1.016728 0.176441 -0.169854 0.099 Uiso 1 1 d DG U . . .
H24D H 1.065560 0.163124 -0.254005 0.099 Uiso 1 1 d DG U . . .
O25 O 0.8734(5) 0.1499(2) -0.1452(5) 0.0547(15) Uani 1 1 d G . . . .
H25A H 0.809809 0.163335 -0.177217 0.082 Uiso 1 1 d G U . . .
H25B H 0.895518 0.158756 -0.074453 0.082 Uiso 1 1 d DG U . . .
O26 O 1.2750(4) 0.65125(14) -0.1232(4) 0.0383(11) Uani 1 1 d G . . . .
H26A H 1.281690 0.625380 -0.136920 0.057 Uiso 1 1 d DG U . . .
H26B H 1.209515 0.653035 -0.105476 0.057 Uiso 1 1 d G U . . .
O27 O 0.6397(6) 0.27938(16) 0.2201(6) 0.0584(16) Uani 1 1 d G . . . .
H27A H 0.600537 0.289421 0.264595 0.088 Uiso 1 1 d DG U . . .
H27B H 0.666624 0.300717 0.192976 0.088 Uiso 1 1 d G U . . .
O28 O 0.5819(9) 0.2927(3) 0.4192(7) 0.090(2) Uani 1 1 d DG U . . .
H28A H 0.631610 0.282463 0.479888 0.134 Uiso 1 1 d DG U . . .
H28B H 0.540823 0.309659 0.447132 0.134 Uiso 1 1 d G U . . .
O33 O 1.1940(5) 0.14195(18) -0.3301(5) 0.0583(15) Uani 1 1 d DG . . . .
H33A H 1.236313 0.158196 -0.277604 0.087 Uiso 1 1 d DG U . . .
H33B H 1.186535 0.119879 -0.292540 0.087 Uiso 1 1 d DG U . . .
O35 O 1.3094(6) 0.24903(19) 0.2460(6) 0.0582(15) Uani 1 1 d G . . . .
H35A H 1.249497 0.234358 0.210861 0.087 Uiso 1 1 d DG U . . .
H35B H 1.305626 0.250848 0.317032 0.087 Uiso 1 1 d G 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 O2 94.48(17) . . ?
O1 Co1 O4 175.76(18) . . ?
O1 Co1 N1 90.2(2) . . ?
O1 Co1 N2 88.3(2) . . ?
O2 Co1 O4 89.67(17) . . ?
O2 Co1 N1 87.1(2) . . ?
O2 Co1 N2 87.3(2) . . ?
O3 Co1 O1 86.91(18) . . ?
O3 Co1 O2 177.1(2) . . ?
O3 Co1 O4 89.00(18) . . ?
O3 Co1 N1 90.3(2) . . ?
O3 Co1 N2 95.4(2) . . ?
O4 Co1 N1 90.9(2) . . ?
O4 Co1 N2 91.0(2) . . ?
N2 Co1 N1 174.0(2) . . ?
O5 Co2 O6 85.84(19) . . ?
O5 Co2 O7 172.7(2) . . ?
O5 Co2 O8 96.66(18) . . ?
O5 Co2 N3 92.7(2) . . ?
O5 Co2 N4 92.3(2) . . ?
O6 Co2 N3 91.8(3) . . ?
O6 Co2 N4 90.9(3) . . ?
O7 Co2 O6 87.1(2) . . ?
O7 Co2 N3 89.6(2) . . ?
O7 Co2 N4 85.8(2) . . ?
O8 Co2 O6 177.43(19) . . ?
O8 Co2 O7 90.3(2) . . ?
O8 Co2 N3 88.7(2) . . ?
O8 Co2 N4 88.4(2) . . ?
N3 Co2 N4 174.5(2) . . ?
O5 P1 O9 113.2(3) . . ?
O5 P1 O10 112.2(3) . . ?
O5 P1 O11 107.2(3) . . ?
O9 P1 O11 108.1(3) . . ?
O10 P1 O9 112.6(3) . . ?
O10 P1 O11 102.7(2) . . ?
Co1 O1 H1A 109.6 . . ?
Co1 O1 H1B 110.0 . . ?
H1A O1 H1B 103.9 . . ?
Co1 O2 H2A 103.3 . . ?
Co1 O2 H2B 110.2 . . ?
H2A O2 H2B 98.6 . . ?
Co1 O3 H3A 109.7 . . ?
Co1 O3 H3B 109.7 . . ?
H3A O3 H3B 103.9 . . ?
Co1 O4 H4A 110.3 . . ?
Co1 O4 H4B 110.3 . . ?
H4A O4 H4B 103.8 . . ?
P1 O5 Co2 154.4(3) . . ?
Co2 O6 H6A 111.8 . . ?
Co2 O6 H6B 111.8 . . ?
H6A O6 H6B 102.0 . . ?
Co2 O7 H7A 126.3 . . ?
Co2 O7 H7B 126.6 . . ?
H7A O7 H7B 104.6 . . ?
Co2 O8 H8A 111.4 . . ?
Co2 O8 H8B 111.0 . . ?
H8A O8 H8B 102.7 . . ?
C21 O11 P1 117.0(4) . . ?
C25 O12 C22 108.5(5) . . ?
C23 O13 H13 109.5 . . ?
C6 N1 Co1 122.4(5) . . ?
C10 N1 Co1 120.1(5) . . ?
C10 N1 C6 117.4(6) . . ?
C11 N2 Co1 119.9(5) . . ?
C11 N2 C15 118.3(7) . . ?
C15 N2 Co1 121.6(5) . . ?
C35 N3 Co2 122.7(5) . . ?
C35 N3 C39 115.3(7) . . ?
C39 N3 Co2 121.8(5) . . ?
C40 N4 Co2 119.2(5) . . ?
C44 N4 Co2 123.2(5) . . ?
C44 N4 C40 117.3(7) . . ?
C5 N5 C1 117.6(7) . . ?
C16 N6 C20 118.3(7) . . ?
C30 N7 C34 121.0(11) . . ?
C45 N8 C49 116.1(10) . . ?
N10 N9 C3 115.6(7) . . ?
N9 N10 C8 114.4(6) . . ?
N12 N11 C13 111.7(8) . . ?
N11 N12 C18 111.2(8) . . ?
N14 N13 C32 112.3(8) . . ?
N13 N14 C37 115.3(7) . . ?
N16 N15 C42 113.0(8) . . ?
N15 N16 C47 109.9(8) . . ?
C26 N17 C25 120.1(6) . . ?
C26 N17 C29 120.8(6) . . ?
C29 N17 C25 118.9(6) . . ?
C28 N18 H18 116.8 . . ?
C29 N18 H18 116.8 . . ?
C29 N18 C28 126.4(6) . . ?
N5 C1 H1 118.8 . . ?
N5 C1 C2 122.4(8) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.8(8) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 N9 124.7(7) . . ?
C4 C3 N9 114.6(7) . . ?
C4 C3 C2 120.7(7) . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.6(8) . . ?
C5 C4 H4 121.2 . . ?
N5 C5 C4 123.9(8) . . ?
N5 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
N1 C6 H6 118.1 . . ?
N1 C6 C7 123.8(7) . . ?
C7 C6 H6 118.1 . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.3(7) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 N10 118.1(6) . . ?
C7 C8 C9 118.3(7) . . ?
C9 C8 N10 123.5(7) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(7) . . ?
C10 C9 H9 120.3 . . ?
N1 C10 C9 122.8(7) . . ?
N1 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N2 C11 H11 118.5 . . ?
N2 C11 C12 123.0(7) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.4(7) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 N11 126.0(8) . . ?
C14 C13 N11 115.5(8) . . ?
C14 C13 C12 118.5(7) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(9) . . ?
C15 C14 H14 120.0 . . ?
N2 C15 C14 121.8(8) . . ?
N2 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
N6 C16 H16 117.9 . . ?
N6 C16 C17 124.1(9) . . ?
C17 C16 H16 117.9 . . ?
C16 C17 H17 121.3 . . ?
C16 C17 C18 117.3(9) . . ?
C18 C17 H17 121.3 . . ?
C17 C18 N12 114.1(8) . . ?
C17 C18 C19 120.8(8) . . ?
C19 C18 N12 125.1(8) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 C18 117.6(8) . . ?
C20 C19 H19 121.2 . . ?
N6 C20 C19 121.8(8) . . ?
N6 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
O11 C21 H21A 109.6 . . ?
O11 C21 H21B 109.6 . . ?
O11 C21 C22 110.2(5) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
O12 C22 C21 109.9(6) . . ?
O12 C22 H22 108.2 . . ?
O12 C22 C23 105.8(5) . . ?
C21 C22 H22 108.2 . . ?
C21 C22 C23 116.1(6) . . ?
C23 C22 H22 108.2 . . ?
O13 C23 C22 112.0(6) . . ?
O13 C23 H23 110.8 . . ?
O13 C23 C24 109.1(6) . . ?
C22 C23 H23 110.8 . . ?
C24 C23 C22 103.0(5) . . ?
C24 C23 H23 110.8 . . ?
C23 C24 H24A 111.6 . . ?
C23 C24 H24B 111.6 . . ?
H24A C24 H24B 109.4 . . ?
C25 C24 C23 100.7(6) . . ?
C25 C24 H24A 111.6 . . ?
C25 C24 H24B 111.6 . . ?
O12 C25 N17 106.3(5) . . ?
O12 C25 C24 107.0(5) . . ?
O12 C25 H25 109.1 . . ?
N17 C25 C24 116.1(6) . . ?
N17 C25 H25 109.1 . . ?
C24 C25 H25 109.1 . . ?
N17 C26 H26 119.3 . . ?
C27 C26 N17 121.5(6) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.1(6) . . ?
C28 C27 H27 119.4 . . ?
O14 C28 N18 119.2(6) . . ?
O14 C28 C27 126.0(7) . . ?
N18 C28 C27 114.7(6) . . ?
O15 C29 N17 123.2(7) . . ?
O15 C29 N18 121.4(7) . . ?
N18 C29 N17 115.4(6) . . ?
N7 C30 H30 118.7 . . ?
N7 C30 C31 122.5(13) . . ?
C31 C30 H30 118.7 . . ?
C30 C31 H31 121.5 . . ?
C32 C31 C30 117.1(12) . . ?
C32 C31 H31 121.5 . . ?
C31 C32 N13 116.1(9) . . ?
C31 C32 C33 120.6(9) . . ?
C33 C32 N13 123.3(10) . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.5(13) . . ?
C34 C33 H33 120.8 . . ?
N7 C34 C33 120.2(13) . . ?
N7 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
N3 C35 H35 118.5 . . ?
N3 C35 C36 123.1(7) . . ?
C36 C35 H35 118.5 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(8) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 N14 126.3(8) . . ?
C38 C37 N14 116.0(7) . . ?
C38 C37 C36 117.6(8) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(8) . . ?
C39 C38 H38 119.9 . . ?
N3 C39 H39 118.3 . . ?
C38 C39 N3 123.4(8) . . ?
C38 C39 H39 118.3 . . ?
N4 C40 H40 118.5 . . ?
N4 C40 C41 123.0(8) . . ?
C41 C40 H40 118.5 . . ?
C40 C41 H41 121.0 . . ?
C42 C41 C40 118.1(8) . . ?
C42 C41 H41 121.0 . . ?
C41 C42 N15 113.0(8) . . ?
C41 C42 C43 120.1(8) . . ?
C43 C42 N15 126.9(8) . . ?
C42 C43 H43 121.6 . . ?
C44 C43 C42 116.8(9) . . ?
C44 C43 H43 121.6 . . ?
N4 C44 C43 124.6(8) . . ?
N4 C44 H44 117.7 . . ?
C43 C44 H44 117.7 . . ?
N8 C45 H45 117.6 . . ?
N8 C45 C46 124.7(13) . . ?
C46 C45 H45 117.6 . . ?
C45 C46 H46 120.6 . . ?
C45 C46 C47 118.9(11) . . ?
C47 C46 H46 120.6 . . ?
C46 C47 N16 126.0(9) . . ?
C48 C47 N16 116.6(9) . . ?
C48 C47 C46 117.1(9) . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.8(11) . . ?
C49 C48 H48 119.6 . . ?
N8 C49 C48 122.4(11) . . ?
N8 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
O16 P2 O19 106.9(3) . . ?
O17 P2 O16 111.8(3) . . ?
O17 P2 O19 106.0(3) . . ?
O18 P2 O16 115.0(3) . . ?
O18 P2 O17 112.5(3) . . ?
O18 P2 O19 103.7(3) . . ?
C50 O19 P2 120.2(4) . . ?
C54 O20 C51 109.9(5) . . ?
C52 O21 H21 109.5 . . ?
C57 N19 C54 120.4(6) . . ?
C57 N19 C58 119.3(6) . . ?
C58 N19 C54 120.0(6) . . ?
C55 N20 H20A 117.1 . . ?
C55 N20 C58 125.8(6) . . ?
C58 N20 H20A 117.1 . . ?
O19 C50 H50A 110.0 . . ?
O19 C50 H50B 110.0 . . ?
O19 C50 C51 108.7(5) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 110.0 . . ?
C51 C50 H50B 110.0 . . ?
O20 C51 C50 110.0(5) . . ?
O20 C51 H51 108.4 . . ?
O20 C51 C52 105.4(5) . . ?
C50 C51 H51 108.4 . . ?
C50 C51 C52 115.9(5) . . ?
C52 C51 H51 108.4 . . ?
O21 C52 C51 111.9(6) . . ?
O21 C52 H52 110.9 . . ?
O21 C52 C53 109.3(6) . . ?
C51 C52 H52 110.9 . . ?
C53 C52 C51 102.5(5) . . ?
C53 C52 H52 110.9 . . ?
C52 C53 H53A 111.2 . . ?
C52 C53 H53B 111.2 . . ?
H53A C53 H53B 109.2 . . ?
C54 C53 C52 102.6(6) . . ?
C54 C53 H53A 111.2 . . ?
C54 C53 H53B 111.2 . . ?
O20 C54 N19 107.3(6) . . ?
O20 C54 C53 106.3(6) . . ?
O20 C54 H54 109.5 . . ?
N19 C54 C53 114.5(7) . . ?
N19 C54 H54 109.5 . . ?
C53 C54 H54 109.5 . . ?
O23 C55 N20 118.3(7) . . ?
O23 C55 C56 125.9(7) . . ?
N20 C55 C56 115.8(7) . . ?
C55 C56 H56 120.6 . . ?
C57 C56 C55 118.8(7) . . ?
C57 C56 H56 120.6 . . ?
N19 C57 H57 117.8 . . ?
C56 C57 N19 124.4(7) . . ?
C56 C57 H57 117.8 . . ?
O22 C58 N19 122.6(8) . . ?
O22 C58 N20 121.5(7) . . ?
N19 C58 N20 115.8(7) . . ?
H24C O24 H24D 104.4 . . ?
H25A O25 H25B 104.8 . . ?
H26A O26 H26B 104.4 . . ?
H27A O27 H27B 104.5 . . ?
H28A O28 H28B 104.3 . . ?
H33A O33 H33B 104.6 . . ?
H35A O35 H35B 104.6 . . ?
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 2.087(4) . ?
Co1 O2 2.100(4) . ?
Co1 O3 2.085(4) . ?
Co1 O4 2.127(4) . ?
Co1 N1 2.198(6) . ?
Co1 N2 2.194(6) . ?
Co2 O5 2.031(4) . ?
Co2 O6 2.118(5) . ?
Co2 O7 2.118(5) . ?
Co2 O8 2.092(4) . ?
Co2 N3 2.161(7) . ?
Co2 N4 2.181(7) . ?
P1 O5 1.501(4) . ?
P1 O9 1.525(5) . ?
P1 O10 1.512(4) . ?
P1 O11 1.621(5) . ?
O1 H1A 0.8596 . ?
O1 H1B 0.8611 . ?
O2 H2A 0.9633 . ?
O2 H2B 0.9641 . ?
O3 H3A 0.8604 . ?
O3 H3B 0.8604 . ?
O4 H4A 0.8630 . ?
O4 H4B 0.8628 . ?
O6 H6A 0.8954 . ?
O6 H6B 0.8916 . ?
O7 H7A 0.8491 . ?
O7 H7B 0.8497 . ?
O8 H8A 0.8798 . ?
O8 H8B 0.8826 . ?
O11 C21 1.417(8) . ?
O12 C22 1.453(8) . ?
O12 C25 1.432(8) . ?
O13 H13 0.8200 . ?
O13 C23 1.401(9) . ?
O14 C28 1.252(8) . ?
O15 C29 1.201(9) . ?
N1 C6 1.334(9) . ?
N1 C10 1.310(9) . ?
N2 C11 1.335(9) . ?
N2 C15 1.338(10) . ?
N3 C35 1.345(9) . ?
N3 C39 1.361(11) . ?
N4 C40 1.337(9) . ?
N4 C44 1.313(10) . ?
N5 C1 1.374(12) . ?
N5 C5 1.309(12) . ?
N6 C16 1.333(12) . ?
N6 C20 1.363(12) . ?
N7 C30 1.295(17) . ?
N7 C34 1.332(18) . ?
N8 C45 1.312(16) . ?
N8 C49 1.324(15) . ?
N9 N10 1.233(9) . ?
N9 C3 1.450(9) . ?
N10 C8 1.431(9) . ?
N11 N12 1.179(10) . ?
N11 C13 1.475(11) . ?
N12 C18 1.478(10) . ?
N13 N14 1.228(10) . ?
N13 C32 1.454(11) . ?
N14 C37 1.433(11) . ?
N15 N16 1.228(11) . ?
N15 C42 1.409(11) . ?
N16 C47 1.455(11) . ?
N17 C25 1.464(8) . ?
N17 C26 1.362(9) . ?
N17 C29 1.397(9) . ?
N18 H18 0.8600 . ?
N18 C28 1.377(9) . ?
N18 C29 1.351(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(12) . ?
C3 C4 1.366(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.401(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.384(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.360(11) . ?
C8 C9 1.383(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(11) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.384(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(12) . ?
C13 C14 1.366(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(11) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.368(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(13) . ?
C18 C19 1.405(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(12) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.496(10) . ?
C22 H22 0.9800 . ?
C22 C23 1.546(10) . ?
C23 H23 0.9800 . ?
C23 C24 1.520(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.511(10) . ?
C25 H25 0.9800 . ?
C26 H26 0.9300 . ?
C26 C27 1.331(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.407(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.404(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.362(15) . ?
C32 C33 1.378(15) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(16) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.352(11) . ?
C36 H36 0.9300 . ?
C36 C37 1.370(11) . ?
C37 C38 1.356(12) . ?
C38 H38 0.9300 . ?
C38 C39 1.346(12) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.417(12) . ?
C41 H41 0.9300 . ?
C41 C42 1.344(13) . ?
C42 C43 1.405(14) . ?
C43 H43 0.9300 . ?
C43 C44 1.392(12) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.363(16) . ?
C46 H46 0.9300 . ?
C46 C47 1.373(15) . ?
C47 C48 1.337(15) . ?
C48 H48 0.9300 . ?
C48 C49 1.383(15) . ?
C49 H49 0.9300 . ?
P2 O16 1.528(5) . ?
P2 O17 1.518(5) . ?
P2 O18 1.505(5) . ?
P2 O19 1.604(5) . ?
O19 C50 1.436(8) . ?
O20 C51 1.459(7) . ?
O20 C54 1.442(9) . ?
O21 H21 0.8200 . ?
O21 C52 1.406(9) . ?
O22 C58 1.239(10) . ?
O23 C55 1.260(9) . ?
N19 C54 1.454(9) . ?
N19 C57 1.371(10) . ?
N19 C58 1.387(9) . ?
N20 H20A 0.8600 . ?
N20 C55 1.374(10) . ?
N20 C58 1.388(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.525(9) . ?
C51 H51 0.9800 . ?
C51 C52 1.538(9) . ?
C52 H52 0.9800 . ?
C52 C53 1.529(11) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.507(11) . ?
C54 H54 0.9800 . ?
C55 C56 1.420(10) . ?
C56 H56 0.9300 . ?
C56 C57 1.338(11) . ?
C57 H57 0.9300 . ?
O24 H24C 0.8503 . ?
O24 H24D 0.8512 . ?
O25 H25A 0.8488 . ?
O25 H25B 0.8483 . ?
O26 H26A 0.8496 . ?
O26 H26B 0.8509 . ?
O27 H27A 0.8502 . ?
O27 H27B 0.8497 . ?
O28 H28A 0.8491 . ?
O28 H28B 0.8497 . ?
O33 H33A 0.8507 . ?
O33 H33B 0.8495 . ?
O35 H35A 0.8474 . ?
O35 H35B 0.8516 . ?
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
O1 H1A O18 0.86 1.83 2.655(6) 160.9 1_654 yes
O1 H1B O26 0.86 2.00 2.837(7) 163.4 2_845 yes
O2 H2B O17 0.96 1.83 2.605(6) 135.0 1_654 yes
O3 H3A O35 0.86 1.95 2.705(7) 145.9 . yes
O3 H3B O27 0.86 2.00 2.752(8) 145.1 1_655 yes
O4 H4A O10 0.86 2.16 2.768(6) 126.9 . yes
O4 H4B O24 0.86 2.06 2.779(8) 140.7 . yes
O6 H6B O33 0.89 2.03 2.808(9) 145.9 1_556 yes
O7 H7A O24 0.85 2.10 2.758(8) 134.2 1_556 yes
O7 H7B O16 0.85 1.88 2.716(7) 169.7 . yes
O8 H8A O26 0.88 1.87 2.714(7) 161.3 2_745 yes
O8 H8B O27 0.88 1.90 2.752(7) 160.9 . yes
O13 H13 O16 0.82 1.97 2.685(7) 145.6 1_554 yes
N18 H18 O23 0.86 1.92 2.778(8) 174.0 2_756 yes
O21 H21 O10 0.82 1.98 2.719(7) 149.6 1_455 yes
N20 H20A O14 0.86 2.01 2.868(8) 174.9 2_746 yes
O24 H24C O25 0.85 1.97 2.685(9) 140.8 . yes
O24 H24D O33 0.85 2.07 2.780(9) 140.8 . yes
O25 H25A O18 0.85 1.90 2.748(8) 172.5 1_554 yes
O25 H25B O9 0.85 1.95 2.759(8) 160.5 . yes
O26 H26B O9 0.85 1.86 2.698(7) 169.0 2_755 yes
O27 H27A O28 0.85 1.90 2.651(11) 147.1 . yes
O27 H27B N6 0.85 2.09 2.845(9) 147.5 2_755 yes
O28 H28A O16 0.85 2.00 2.799(9) 155.4 . yes
O33 H33A O2 0.85 2.05 2.817(7) 149.0 . yes
O33 H33B N7 0.85 2.07 2.790(11) 141.9 2_745 yes
O35 H35A O10 0.85 1.87 2.684(8) 161.3 . 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 C6 C7 175.4(6) . . . . ?
Co1 N1 C10 C9 -174.2(6) . . . . ?
Co1 N2 C11 C12 -175.5(6) . . . . ?
Co1 N2 C15 C14 175.1(7) . . . . ?
Co2 N3 C35 C36 171.4(7) . . . . ?
Co2 N3 C39 C38 -171.2(8) . . . . ?
Co2 N4 C40 C41 -172.3(6) . . . . ?
Co2 N4 C44 C43 173.5(8) . . . . ?
P1 O11 C21 C22 179.8(5) . . . . ?
O5 P1 O11 C21 -70.2(5) . . . . ?
O9 P1 O5 Co2 -15.7(9) . . . . ?
O9 P1 O11 C21 52.1(6) . . . . ?
O10 P1 O5 Co2 -144.6(7) . . . . ?
O10 P1 O11 C21 171.4(5) . . . . ?
O11 P1 O5 Co2 103.4(8) . . . . ?
O11 C21 C22 O12 -70.3(7) . . . . ?
O11 C21 C22 C23 49.7(8) . . . . ?
O12 C22 C23 O13 -92.3(6) . . . . ?
O12 C22 C23 C24 24.7(7) . . . . ?
O13 C23 C24 C25 82.7(7) . . . . ?
N1 C6 C7 C8 -2.7(13) . . . . ?
N2 C11 C12 C13 0.5(13) . . . . ?
N3 C35 C36 C37 2.0(15) . . . . ?
N4 C40 C41 C42 -0.4(13) . . . . ?
N5 C1 C2 C3 -1.9(14) . . . . ?
N6 C16 C17 C18 -0.2(17) . . . . ?
N7 C30 C31 C32 0.2(19) . . . . ?
N8 C45 C46 C47 -1(2) . . . . ?
N9 N10 C8 C7 174.0(7) . . . . ?
N9 N10 C8 C9 -9.5(11) . . . . ?
N9 C3 C4 C5 179.2(8) . . . . ?
N10 N9 C3 C2 -1.5(12) . . . . ?
N10 N9 C3 C4 179.4(8) . . . . ?
N10 C8 C9 C10 -179.6(8) . . . . ?
N11 N12 C18 C17 176.1(9) . . . . ?
N11 N12 C18 C19 -2.4(13) . . . . ?
N11 C13 C14 C15 -178.5(9) . . . . ?
N12 N11 C13 C12 -1.8(13) . . . . ?
N12 N11 C13 C14 176.2(9) . . . . ?
N12 C18 C19 C20 -179.9(8) . . . . ?
N13 N14 C37 C36 -6.2(14) . . . . ?
N13 N14 C37 C38 171.9(9) . . . . ?
N13 C32 C33 C34 -179.2(10) . . . . ?
N14 N13 C32 C31 -179.7(9) . . . . ?
N14 N13 C32 C33 -1.8(13) . . . . ?
N14 C37 C38 C39 -178.6(9) . . . . ?
N15 N16 C47 C46 -6.6(15) . . . . ?
N15 N16 C47 C48 179.3(10) . . . . ?
N15 C42 C43 C44 -177.6(9) . . . . ?
N16 N15 C42 C41 176.3(9) . . . . ?
N16 N15 C42 C43 -3.2(14) . . . . ?
N16 C47 C48 C49 177.2(10) . . . . ?
N17 C26 C27 C28 3.9(11) . . . . ?
C1 N5 C5 C4 0.7(15) . . . . ?
C1 C2 C3 N9 -177.7(8) . . . . ?
C1 C2 C3 C4 1.4(14) . . . . ?
C2 C3 C4 C5 0.1(14) . . . . ?
C3 N9 N10 C8 179.0(6) . . . . ?
C3 C4 C5 N5 -1.2(16) . . . . ?
C5 N5 C1 C2 0.9(14) . . . . ?
C6 N1 C10 C9 1.6(12) . . . . ?
C6 C7 C8 N10 -179.0(7) . . . . ?
C6 C7 C8 C9 4.2(12) . . . . ?
C7 C8 C9 C10 -3.1(12) . . . . ?
C8 C9 C10 N1 0.1(13) . . . . ?
C10 N1 C6 C7 -0.3(12) . . . . ?
C11 N2 C15 C14 0.4(12) . . . . ?
C11 C12 C13 N11 178.0(8) . . . . ?
C11 C12 C13 C14 0.1(13) . . . . ?
C12 C13 C14 C15 -0.4(14) . . . . ?
C13 N11 N12 C18 -179.6(7) . . . . ?
C13 C14 C15 N2 0.2(15) . . . . ?
C15 N2 C11 C12 -0.7(12) . . . . ?
C16 N6 C20 C19 0.6(14) . . . . ?
C16 C17 C18 N12 -179.4(9) . . . . ?
C16 C17 C18 C19 -0.8(15) . . . . ?
C17 C18 C19 C20 1.6(14) . . . . ?
C18 C19 C20 N6 -1.6(14) . . . . ?
C20 N6 C16 C17 0.3(16) . . . . ?
C21 C22 C23 O13 145.4(6) . . . . ?
C21 C22 C23 C24 -97.5(7) . . . . ?
C22 O12 C25 N17 -146.8(5) . . . . ?
C22 O12 C25 C24 -22.2(7) . . . . ?
C22 C23 C24 C25 -36.4(7) . . . . ?
C23 C24 C25 O12 36.8(7) . . . . ?
C23 C24 C25 N17 155.3(6) . . . . ?
C25 O12 C22 C21 124.2(6) . . . . ?
C25 O12 C22 C23 -1.9(7) . . . . ?
C25 N17 C26 C27 -178.2(6) . . . . ?
C25 N17 C29 O15 -2.1(11) . . . . ?
C25 N17 C29 N18 177.1(6) . . . . ?
C26 N17 C25 O12 63.8(8) . . . . ?
C26 N17 C25 C24 -55.0(8) . . . . ?
C26 N17 C29 O15 -176.8(8) . . . . ?
C26 N17 C29 N18 2.4(9) . . . . ?
C26 C27 C28 O14 179.1(7) . . . . ?
C26 C27 C28 N18 -3.1(10) . . . . ?
C28 N18 C29 O15 177.4(8) . . . . ?
C28 N18 C29 N17 -1.9(10) . . . . ?
C29 N17 C25 O12 -110.9(6) . . . . ?
C29 N17 C25 C24 130.2(7) . . . . ?
C29 N17 C26 C27 -3.5(10) . . . . ?
C29 N18 C28 O14 -179.9(7) . . . . ?
C29 N18 C28 C27 2.2(10) . . . . ?
C30 N7 C34 C33 4(2) . . . . ?
C30 C31 C32 N13 180.0(10) . . . . ?
C30 C31 C32 C33 2.1(17) . . . . ?
C31 C32 C33 C34 -1.4(17) . . . . ?
C32 N13 N14 C37 -180.0(7) . . . . ?
C32 C33 C34 N7 -1.6(19) . . . . ?
C34 N7 C30 C31 -3(2) . . . . ?
C35 N3 C39 C38 4.7(14) . . . . ?
C35 C36 C37 N14 178.6(9) . . . . ?
C35 C36 C37 C38 0.6(15) . . . . ?
C36 C37 C38 C39 -0.4(15) . . . . ?
C37 C38 C39 N3 -2.4(16) . . . . ?
C39 N3 C35 C36 -4.5(13) . . . . ?
C40 N4 C44 C43 0.4(13) . . . . ?
C40 C41 C42 N15 178.8(8) . . . . ?
C40 C41 C42 C43 -1.7(13) . . . . ?
C41 C42 C43 C44 3.0(15) . . . . ?
C42 N15 N16 C47 179.5(8) . . . . ?
C42 C43 C44 N4 -2.4(16) . . . . ?
C44 N4 C40 C41 1.1(12) . . . . ?
C45 N8 C49 C48 0.3(19) . . . . ?
C45 C46 C47 N16 -175.4(12) . . . . ?
C45 C46 C47 C48 -1.3(19) . . . . ?
C46 C47 C48 C49 2.5(18) . . . . ?
C47 C48 C49 N8 -2(2) . . . . ?
C49 N8 C45 C46 1(2) . . . . ?
P2 O19 C50 C51 -154.9(4) . . . . ?
O16 P2 O19 C50 -42.4(6) . . . . ?
O17 P2 O19 C50 77.0(5) . . . . ?
O18 P2 O19 C50 -164.3(5) . . . . ?
O19 C50 C51 O20 -58.8(6) . . . . ?
O19 C50 C51 C52 60.6(7) . . . . ?
O20 C51 C52 O21 -89.5(6) . . . . ?
O20 C51 C52 C53 27.5(7) . . . . ?
O21 C52 C53 C54 83.0(7) . . . . ?
O23 C55 C56 C57 178.0(8) . . . . ?
N20 C55 C56 C57 -3.3(10) . . . . ?
C50 C51 C52 O21 148.7(6) . . . . ?
C50 C51 C52 C53 -94.4(7) . . . . ?
C51 O20 C54 N19 -138.0(6) . . . . ?
C51 O20 C54 C53 -15.1(7) . . . . ?
C51 C52 C53 C54 -35.9(7) . . . . ?
C52 C53 C54 O20 32.0(8) . . . . ?
C52 C53 C54 N19 150.2(6) . . . . ?
C54 O20 C51 C50 117.5(6) . . . . ?
C54 O20 C51 C52 -8.2(7) . . . . ?
C54 N19 C57 C56 -177.9(8) . . . . ?
C54 N19 C58 O22 -6.2(15) . . . . ?
C54 N19 C58 N20 177.6(8) . . . . ?
C55 N20 C58 O22 -179.6(9) . . . . ?
C55 N20 C58 N19 -3.3(13) . . . . ?
C55 C56 C57 N19 3.5(12) . . . . ?
C57 N19 C54 O20 52.8(9) . . . . ?
C57 N19 C54 C53 -64.9(9) . . . . ?
C57 N19 C58 O22 179.2(10) . . . . ?
C57 N19 C58 N20 3.0(13) . . . . ?
C58 N19 C54 O20 -121.7(8) . . . . ?
C58 N19 C54 C53 120.6(9) . . . . ?
C58 N19 C57 C56 -3.4(13) . . . . ?
C58 N20 C55 O23 -177.8(8) . . . . ?
C58 N20 C55 C56 3.4(12) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.918(19)
2 0.082(19)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.320 -0.064 0.275 273.6 74.8 ?
2 -0.320 0.436 0.725 273.6 74.8 ?
