#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:39:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293101 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715725.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_7715725
loop_
_publ_author_name
'Dan, Wenyan'
'Chen, Zhenxia'
'Ling, Yun'
'Jia, Yu'
'Yang, Yongtai'
'Liu, Xiaofeng'
'Deng, Mingli'
_publ_section_title
;
 Discovery of two predictable (3,18)-connected topologies based on
 Wells-Dawson type cages for the design of porous metal
 phosphonocarboxylate frameworks.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7734
_journal_page_last               7741
_journal_paper_doi               10.1039/d4dt00590b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C210 H214 Co24 N12 O107 P12'
_chemical_formula_weight         6403.88
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-03 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   17.1911(10)
_cell_length_b                   17.1911(10)
_cell_length_c                   27.1386(15)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.37
_cell_volume                     6945.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0314
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            49599
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         2.031
_exptl_absorpt_coefficient_mu    1.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       rod
_exptl_crystal_F_000             3242
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.7046
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.131
_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     376
_refine_ls_number_reflns         5336
_refine_ls_number_restraints     516
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0584
_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)+(0.0826P)²+29.1292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4511
_reflns_number_total             5336
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00590b2.cif
_cod_data_source_block           mo_40720c_0m_a
_cod_depositor_comments
'Adding full bibliography for 7715722--7715727.cif.'
_cod_original_cell_volume        6945.8(9)
_cod_database_code               7715725
_shelx_shelxl_version_number     2019/3
_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_min   0.801
_shelx_estimated_absorpt_t_max   0.836
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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 0.66912(3) 0.45326(3) 0.59938(2) 0.01139(13) Uani 1 1 d . . . . .
Co2 Co 0.55681(4) 0.69970(4) 0.19965(2) 0.02230(15) Uani 1 1 d . U . . .
P1 P 0.50169(5) 0.65731(6) 0.32039(3) 0.01210(18) Uani 1 1 d . U . . .
O1 O 0.50994(18) 0.66199(18) 0.26498(9) 0.0230(5) Uani 1 1 d . U . . .
O2 O 0.41095(16) 0.58064(16) 0.33684(8) 0.0153(5) Uani 1 1 d . U . . .
O3 O 0.51748(16) 0.74776(16) 0.34077(9) 0.0165(5) Uani 1 1 d . U . . .
O4 O 0.77492(17) 0.50934(17) 0.55254(9) 0.0208(5) Uani 1 1 d . U . . .
O5 O 0.82553(17) 0.41524(17) 0.53405(9) 0.0196(5) Uani 1 1 d . U . . .
O6 O 1.02708(19) 0.6390(2) 0.33585(10) 0.0325(7) Uani 1 1 d . U . . .
O7 O 1.08984(16) 0.65527(17) 0.40984(9) 0.0194(5) Uani 1 1 d . U . . .
O8 O 0.666667 0.333333 0.60605(18) 0.0199(9) Uani 1 3 d S T P . .
H8 H 0.666667 0.333333 0.642164 0.030 Uiso 1 3 calc R U P . .
O10 O 0.333333 0.666667 0.250000 0.083(4) Uani 1 6 d S T P . .
H10A H 0.283690 0.665380 0.245900 0.125 Uiso 0.0833 1 d R U P . .
O12 O 1.003(2) 1.140(2) 0.1171(11) 0.077(8) Uani 0.1667 1 d . U P A 1
H12A H 1.012166 1.163072 0.145665 0.116 Uiso 0.0833 1 d R U P A 1
H12B H 0.981056 1.083291 0.119795 0.116 Uiso 0.0833 1 d R U P A 1
C7 C 0.7857(3) 0.5812(3) 0.40659(14) 0.0267(8) Uani 1 1 d . U . . .
C8 C 0.7702(3) 0.5372(3) 0.45183(15) 0.0276(8) Uani 1 1 d . U . . .
H8A H 0.715702 0.518216 0.467749 0.033 Uiso 1 1 calc R U . . .
C9 C 0.8340(2) 0.5211(3) 0.47387(13) 0.0199(7) Uani 1 1 d . U . . .
C10 C 0.9165(2) 0.5503(2) 0.45111(12) 0.0177(7) Uani 1 1 d . U . . .
H10 H 0.959598 0.540244 0.465746 0.021 Uiso 1 1 calc R U . . .
C11 C 0.9339(2) 0.5951(3) 0.40601(13) 0.0192(7) Uani 1 1 d . U . . .
C12 C 0.8687(2) 0.6089(3) 0.38398(14) 0.0234(7) Uani 1 1 d . U . . .
H12 H 0.880560 0.637351 0.353496 0.028 Uiso 1 1 calc R U . . .
C13 C 1.0242(2) 0.6323(3) 0.38229(13) 0.0192(7) Uani 1 1 d . U . . .
C14 C 0.8100(2) 0.4770(2) 0.52402(12) 0.0164(6) Uani 1 1 d . U . . .
O9 O 0.6853(2) 0.8002(2) 0.21659(12) 0.0385(7) Uani 1 1 d D U . . .
C15 C 0.7229(5) 0.8614(3) 0.250000 0.060(2) Uani 1 2 d S TU P B 1
C16 C 0.8240(8) 0.9120(4) 0.250000 0.135(6) Uani 1 2 d S TU P B 1
H16A H 0.845521 0.955757 0.275988 0.203 Uiso 0.5 1 calc R U P B 1
H16B H 0.845521 0.870732 0.255107 0.203 Uiso 0.5 1 calc R U P B 1
H16C H 0.845521 0.941792 0.218904 0.203 Uiso 0.5 1 calc R U P B 1
O11A O 0.7813(13) 0.8328(15) 0.1374(7) 0.073(4) Uani 0.25 1 d D U P B 2
C15A C 0.7625(15) 0.816(2) 0.1888(7) 0.076(5) Uani 0.25 1 d D U P B 2
C16A C 0.834(2) 0.806(3) 0.2156(15) 0.120(12) Uani 0.25 1 d D U P B 2
H16D H 0.881919 0.818255 0.193407 0.180 Uiso 0.25 1 calc R U P B 2
H16E H 0.856163 0.847170 0.242766 0.180 Uiso 0.25 1 calc R U P B 2
H16F H 0.808045 0.745531 0.227767 0.180 Uiso 0.25 1 calc R U P B 2
C1 C 0.58703(18) 0.6354(2) 0.34526(11) 0.0225(6) Uani 1 1 d DG U . . .
C2 C 0.6630(3) 0.6547(5) 0.31789(14) 0.0285(11) Uani 0.593(14) 1 d DG U P C 1
H2 H 0.670860 0.679785 0.286640 0.034 Uiso 0.593(14) 1 calc R U P C 1
C3 C 0.7271(3) 0.6366(5) 0.33724(16) 0.0298(11) Uani 0.593(14) 1 d DG U P C 1
H3 H 0.777870 0.649476 0.318937 0.036 Uiso 0.593(14) 1 calc R U P C 1
C4 C 0.71526(18) 0.5991(2) 0.38396(11) 0.0265(7) Uani 1 1 d DG U . C .
C5 C 0.6393(3) 0.5798(5) 0.41132(13) 0.0203(10) Uani 0.593(14) 1 d DG U P C 1
H5 H 0.631435 0.554761 0.442570 0.024 Uiso 0.593(14) 1 calc R U P C 1
C6 C 0.5752(3) 0.5980(5) 0.39197(14) 0.0185(10) Uani 0.593(14) 1 d DG U P C 1
H6 H 0.524425 0.585069 0.410275 0.022 Uiso 0.593(14) 1 calc R U P C 1
C2A C 0.6764(5) 0.6823(7) 0.3290(4) 0.0286(13) Uani 0.407(14) 1 d D U P C 2
H2A H 0.692026 0.725021 0.304281 0.034 Uiso 0.407(14) 1 calc R U P C 2
C3A C 0.7424(6) 0.6674(7) 0.3485(4) 0.0277(12) Uani 0.407(14) 1 d D U P C 2
H3A H 0.801942 0.701101 0.338518 0.033 Uiso 0.407(14) 1 calc R U P C 2
C5A C 0.6304(5) 0.5570(7) 0.4030(4) 0.0223(12) Uani 0.407(14) 1 d D U P C 2
H5A H 0.615282 0.516765 0.429059 0.027 Uiso 0.407(14) 1 calc R U P C 2
C6A C 0.5673(6) 0.5752(7) 0.3831(3) 0.0223(12) Uani 0.407(14) 1 d D U P C 2
H6A H 0.509228 0.545514 0.395666 0.027 Uiso 0.407(14) 1 calc R U P C 2
N1 N 0.6986(6) 0.8404(7) 0.0479(4) 0.063(2) Uani 0.5 1 d D U P D 1
H1A H 0.701588 0.885003 0.029860 0.075 Uiso 0.5 1 calc R U P D 1
H1B H 0.640153 0.802784 0.052231 0.075 Uiso 0.5 1 calc R U P D 1
C18 C 0.7263(9) 0.8821(10) 0.0965(4) 0.072(3) Uani 0.5 1 d D U P D 1
H18A H 0.689328 0.906894 0.105974 0.108 Uiso 0.5 1 calc R U P D 1
H18B H 0.719675 0.837681 0.120195 0.108 Uiso 0.5 1 calc R U P D 1
H18C H 0.787964 0.929073 0.095329 0.108 Uiso 0.5 1 calc R U P D 1
C17 C 0.7231(9) 0.7911(10) 0.0113(5) 0.077(4) Uani 0.5 1 d D U P D 1
H17A H 0.684443 0.775833 -0.016880 0.116 Uiso 0.5 1 calc R U P D 1
H17B H 0.784360 0.828666 0.001259 0.116 Uiso 0.5 1 calc R U P D 1
H17C H 0.716071 0.737274 0.026125 0.116 Uiso 0.5 1 calc R U P D 1
N1A N 0.7734(15) 0.8107(18) 0.0357(8) 0.081(4) Uani 0.25 1 d D U P D -1
H1AA H 0.721191 0.759414 0.034703 0.097 Uiso 0.25 1 calc R U P D -1
H1AB H 0.773626 0.845317 0.011282 0.097 Uiso 0.25 1 calc R U P D -1
C17A C 0.8472(17) 0.7911(19) 0.0277(10) 0.072(7) Uani 0.25 1 d D U P D -1
H17D H 0.839113 0.761853 -0.003534 0.108 Uiso 0.25 1 calc R U P D -1
H17E H 0.903694 0.846263 0.027956 0.108 Uiso 0.25 1 calc R U P D -1
H17F H 0.846508 0.752577 0.053500 0.108 Uiso 0.25 1 calc R U P D -1
C18A C 0.7800(18) 0.8565(19) 0.0836(10) 0.076(4) Uani 0.25 1 d D U P D -1
H18D H 0.730585 0.867242 0.086599 0.114 Uiso 0.25 1 calc R U P D -1
H18E H 0.778323 0.818924 0.110265 0.114 Uiso 0.25 1 calc R U P D -1
H18F H 0.835509 0.912610 0.084722 0.114 Uiso 0.25 1 calc R U P D -1
N2 N 0.5956(13) 0.4044(13) 0.250000 0.144(10) Uani 0.234(17) 2 d DS TU P E 1
H2B H 0.642565 0.416917 0.269060 0.173 Uiso 0.117(8) 1 calc R U P E 1
H2C H 0.583080 0.357435 0.230939 0.173 Uiso 0.117(8) 1 calc R U P E 1
N2A N 0.5306(13) 0.4694(13) 0.250000 0.144(10) Uani 0.266(17) 2 d DS TU P E 2
H2AA H 0.543200 0.516336 0.269076 0.173 Uiso 0.133(8) 1 calc R U P E 2
H2AB H 0.483666 0.456799 0.230922 0.173 Uiso 0.133(8) 1 calc R U P E 2
C22 C 0.5168(18) 0.3899(19) 0.2792(9) 0.150(9) Uani 0.5 1 d D U P . .
H22A H 0.498618 0.339410 0.300709 0.225 Uiso 0.5 1 calc R U P E 1
H22B H 0.532313 0.442582 0.298474 0.225 Uiso 0.5 1 calc R U P E 1
H22C H 0.468205 0.378478 0.257390 0.225 Uiso 0.5 1 calc R U P E 1
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
O4 Co1 O8 95.52(11) . . ?
O4 Co1 O7 88.56(10) . 8_566 ?
O8 Co1 O7 173.01(9) . 8_566 ?
O4 Co1 O2 162.88(10) . 7_666 ?
O8 Co1 O2 88.12(13) . 7_666 ?
O7 Co1 O2 89.62(10) 8_566 7_666 ?
O4 Co1 O5 86.42(10) . 2_655 ?
O8 Co1 O5 93.19(13) . 2_655 ?
O7 Co1 O5 81.39(10) 8_566 2_655 ?
O2 Co1 O5 110.13(10) 7_666 2_655 ?
O4 Co1 O3 86.07(10) . 9_656 ?
O8 Co1 O3 93.13(12) . 9_656 ?
O7 Co1 O3 92.80(10) 8_566 9_656 ?
O2 Co1 O3 77.01(9) 7_666 9_656 ?
O5 Co1 O3 170.62(10) 2_655 9_656 ?
O1 Co2 O6 120.18(13) . 5_655 ?
O1 Co2 O3 120.22(11) . 6_565 ?
O6 Co2 O3 116.77(11) 5_655 6_565 ?
O1 Co2 O9 99.77(12) . . ?
O6 Co2 O9 87.47(14) 5_655 . ?
O3 Co2 O9 99.33(13) 6_565 . ?
O1 Co2 O2 91.89(10) . 4_665 ?
O6 Co2 O2 85.50(11) 5_655 4_665 ?
O3 Co2 O2 75.62(9) 6_565 4_665 ?
O9 Co2 O2 168.26(11) . 4_665 ?
O1 P1 O2 111.54(14) . . ?
O1 P1 O3 109.85(14) . . ?
O2 P1 O3 110.84(14) . . ?
O1 P1 C1 108.48(15) . . ?
O2 P1 C1 107.21(14) . . ?
O3 P1 C1 108.81(15) . . ?
P1 O1 Co2 161.84(19) . . ?
P1 O2 Co1 136.62(14) . 7_666 ?
P1 O2 Co2 134.50(13) . 4_665 ?
Co1 O2 Co2 88.85(9) 7_666 4_665 ?
P1 O3 Co2 124.26(14) . 6_565 ?
P1 O3 Co1 133.21(14) . 8_566 ?
Co2 O3 Co1 96.87(10) 6_565 8_566 ?
C14 O4 Co1 133.3(2) . . ?
C14 O5 Co1 127.4(2) . 3_665 ?
C13 O6 Co2 121.2(2) . 5_655 ?
C13 O7 Co1 134.1(2) . 9_656 ?
Co1 O8 Co1 119.23(4) 3_665 2_655 ?
Co1 O8 Co1 119.23(4) 3_665 . ?
Co1 O8 Co1 119.23(4) 2_655 . ?
Co1 O8 H8 95.1 3_665 . ?
Co1 O8 H8 95.1 2_655 . ?
Co1 O8 H8 95.1 . . ?
H10A O10 H10A 118.3 . 2_665 ?
H10A O10 H10A 118.3 . 3_565 ?
H10A O10 H10A 118.3 2_665 3_565 ?
H10A O10 H10A 64.2 . 4_665 ?
H10A O10 H10A 177.4 2_665 4_665 ?
H10A O10 H10A 59.2 3_565 4_665 ?
H10A O10 H10A 177.4 . 5 ?
H10A O10 H10A 59.2 2_665 5 ?
H10A O10 H10A 64.2 3_565 5 ?
H10A O10 H10A 118.3 4_665 5 ?
H10A O10 H10A 59.2 . 6_565 ?
H10A O10 H10A 64.2 2_665 6_565 ?
H10A O10 H10A 177.4 3_565 6_565 ?
H10A O10 H10A 118.3 4_665 6_565 ?
H10A O10 H10A 118.3 5 6_565 ?
H12A O12 H12B 109.5 . . ?
C8 C7 C12 117.2(3) . . ?
C8 C7 C4 120.6(3) . . ?
C12 C7 C4 122.2(3) . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8A 119.0 . . ?
C7 C8 H8A 119.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 C14 123.7(3) . . ?
C8 C9 C14 116.2(3) . . ?
C9 C10 C11 119.2(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 C13 119.6(3) . . ?
C10 C11 C13 120.2(3) . . ?
C11 C12 C7 121.6(3) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
O7 C13 O6 125.6(3) . . ?
O7 C13 C11 117.4(3) . . ?
O6 C13 C11 116.9(3) . . ?
O5 C14 O4 126.2(3) . . ?
O5 C14 C9 120.1(3) . . ?
O4 C14 C9 113.7(3) . . ?
C15 O9 Co2 136.8(4) . . ?
C15A O9 Co2 123.1(12) . . ?
O9 C15 O9 128.7(7) . 6_565 ?
O9 C15 C16 115.7(4) . . ?
O9 C15 C16 115.7(4) 6_565 . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.471(3) . 6_565 ?
H16A C16 H16A 141.1 . 6_565 ?
H16B C16 H16A 56.2 . 6_565 ?
H16C C16 H16A 56.3 . 6_565 ?
C15 C16 H16B 109.469(2) . 6_565 ?
H16A C16 H16B 56.2 . 6_565 ?
H16B C16 H16B 141.1 . 6_565 ?
H16C C16 H16B 56.3 . 6_565 ?
H16A C16 H16B 109.5 6_565 6_565 ?
C15 C16 H16C 109.470(2) . 6_565 ?
H16A C16 H16C 56.2 . 6_565 ?
H16B C16 H16C 56.3 . 6_565 ?
H16C C16 H16C 141.1 . 6_565 ?
H16A C16 H16C 109.5 6_565 6_565 ?
H16B C16 H16C 109.5 6_565 6_565 ?
O9 C15A O11A 131(2) . . ?
O9 C15A C16A 117(2) . . ?
O11A C15A C16A 112(2) . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C2 C1 C6 120.0 . . ?
C6A C1 C2A 117.0(6) . . ?
C6A C1 P1 120.8(4) . . ?
C2 C1 P1 120.75(16) . . ?
C6 C1 P1 119.25(16) . . ?
C2A C1 P1 122.0(4) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5A C4 C3A 121.5(5) . . ?
C5A C4 C7 119.2(4) . . ?
C3 C4 C7 121.0(2) . . ?
C5 C4 C7 118.9(2) . . ?
C3A C4 C7 118.8(4) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C3A C2A C1 122.4(7) . . ?
C3A C2A H2A 118.8 . . ?
C1 C2A H2A 118.8 . . ?
C2A C3A C4 117.1(7) . . ?
C2A C3A H3A 121.4 . . ?
C4 C3A H3A 121.4 . . ?
C4 C5A C6A 118.9(7) . . ?
C4 C5A H5A 120.6 . . ?
C6A C5A H5A 120.6 . . ?
C1 C6A C5A 122.6(7) . . ?
C1 C6A H6A 118.7 . . ?
C5A C6A H6A 118.7 . . ?
C18 N1 C17 139.7(11) . . ?
C18 N1 C18A 48.0(9) . . ?
C17 N1 C18A 91.7(10) . . ?
C18 N1 N1A 102.8(11) . . ?
C17 N1 N1A 37.1(9) . . ?
C18A N1 N1A 54.8(9) . . ?
C18 N1 H1A 102.1 . . ?
C17 N1 H1A 102.1 . . ?
C18A N1 H1A 120.9 . . ?
N1A N1 H1A 116.2 . . ?
C18 N1 H1B 102.1 . . ?
C17 N1 H1B 102.1 . . ?
C18A N1 H1B 128.0 . . ?
N1A N1 H1B 125.3 . . ?
H1A N1 H1B 104.8 . . ?
C18A C18 N1 72.1(14) . . ?
C18A C18 H18A 175.1 . . ?
N1 C18 H18A 109.5 . . ?
C18A C18 H18B 73.9 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C18A C18 H18C 65.7 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1A C17 N1 79.1(16) . . ?
N1A C17 H17A 168.4 . . ?
N1 C17 H17A 109.5 . . ?
N1A C17 H17B 59.4 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1A C17 H17C 73.7 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17 N1A C17A 121(2) . . ?
C17 N1A C18A 125(2) . . ?
C17A N1A C18A 113.5(15) . . ?
C17 N1A N1 63.8(13) . . ?
C17A N1A N1 174(2) . . ?
C18A N1A N1 61.6(15) . . ?
C17 N1A H1AA 51.3 . . ?
C17A N1A H1AA 108.9 . . ?
C18A N1A H1AA 108.9 . . ?
N1 N1A H1AA 75.9 . . ?
C17 N1A H1AB 56.5 . . ?
C17A N1A H1AB 108.9 . . ?
C18A N1A H1AB 108.9 . . ?
N1 N1A H1AB 71.6 . . ?
H1AA N1A H1AB 107.7 . . ?
N1A C17A H17D 109.5 . . ?
N1A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
N1A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C18 C18A N1A 123(2) . . ?
C18 C18A N1 59.9(13) . . ?
N1A C18A N1 63.6(14) . . ?
C18 C18A H18D 14.2 . . ?
N1A C18A H18D 109.5 . . ?
N1 C18A H18D 46.0 . . ?
C18 C18A H18E 104.1 . . ?
N1A C18A H18E 109.5 . . ?
N1 C18A H18E 127.3 . . ?
H18D C18A H18E 109.5 . . ?
C18 C18A H18F 100.0 . . ?
N1A C18A H18F 109.5 . . ?
N1 C18A H18F 122.2 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C22 N2 C22 99(3) 4_665 . ?
C22 N2 H2B 111.9 4_665 . ?
C22 N2 H2B 111.9 . . ?
C22 N2 H2C 111.9 4_665 . ?
C22 N2 H2C 111.9 . . ?
H2B N2 H2C 109.6 . . ?
C22 N2A C22 98(3) . 4_665 ?
C22 N2A H2AA 112.1 . . ?
C22 N2A H2AA 112.1 4_665 . ?
C22 N2A H2AB 112.1 . . ?
C22 N2A H2AB 112.1 4_665 . ?
H2AA N2A H2AB 109.8 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 O4 2.025(3) . ?
Co1 O8 2.0489(6) . ?
Co1 O7 2.073(2) 8_566 ?
Co1 O2 2.104(2) 7_666 ?
Co1 O5 2.173(2) 2_655 ?
Co1 O3 2.222(2) 9_656 ?
Co2 O1 1.921(2) . ?
Co2 O6 1.976(3) 5_655 ?
Co2 O3 1.981(2) 6_565 ?
Co2 O9 2.064(3) . ?
Co2 O2 2.385(2) 4_665 ?
P1 O1 1.509(3) . ?
P1 O2 1.521(2) . ?
P1 O3 1.541(2) . ?
P1 C1 1.817(2) . ?
O4 C14 1.267(4) . ?
O5 C14 1.248(4) . ?
O6 C13 1.264(4) . ?
O7 C13 1.242(4) . ?
O8 H8 0.9800 . ?
O10 H10A 0.8499 . ?
O10 H10A 0.8499 2_665 ?
O10 H10A 0.8499 3_565 ?
O10 H10A 0.8499 4_665 ?
O10 H10A 0.8499 5 ?
O10 H10A 0.8499 6_565 ?
O12 H12A 0.8499 . ?
O12 H12B 0.8499 . ?
C7 C8 1.395(5) . ?
C7 C12 1.400(5) . ?
C7 C4 1.521(4) . ?
C8 C9 1.394(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.390(5) . ?
C9 C14 1.511(5) . ?
C10 C11 1.396(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(5) . ?
C11 C13 1.496(5) . ?
C12 H12 0.9300 . ?
O9 C15 1.291(5) . ?
O9 C15A 1.428(16) . ?
C15 C16 1.506(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16A 0.9600 6_565 ?
C16 H16B 0.9600 6_565 ?
C16 H16C 0.9600 6_565 ?
O11A C15A 1.430(16) . ?
C15A C16A 1.508(10) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C1 C6A 1.374(7) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C2A 1.402(7) . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5A 1.366(7) . ?
C4 C5 1.3900 . ?
C4 C3A 1.405(7) . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C2A C3A 1.386(8) . ?
C2A H2A 0.9300 . ?
C3A H3A 0.9300 . ?
C5A C6A 1.380(8) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
N1 C18 1.462(9) . ?
N1 C17 1.496(9) . ?
N1 C18A 1.61(3) . ?
N1 N1A 1.64(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C18 C18A 1.26(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 N1A 1.00(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N1A C17A 1.482(18) . ?
N1A C18A 1.493(18) . ?
N1A H1AA 0.8900 . ?
N1A H1AB 0.8900 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
N2 C22 1.480(10) 4_665 ?
N2 C22 1.480(10) . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2A C22 1.491(10) . ?
N2A C22 1.491(10) 4_665 ?
N2A H2AA 0.8900 . ?
N2A H2AB 0.8900 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
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
O2 P1 O1 Co2 179.2(6) . . . . ?
O3 P1 O1 Co2 55.9(6) . . . . ?
C1 P1 O1 Co2 -63.0(6) . . . . ?
O1 P1 O2 Co1 -159.60(19) . . . 7_666 ?
O3 P1 O2 Co1 -36.9(2) . . . 7_666 ?
C1 P1 O2 Co1 81.8(2) . . . 7_666 ?
O1 P1 O2 Co2 22.9(2) . . . 4_665 ?
O3 P1 O2 Co2 145.62(17) . . . 4_665 ?
C1 P1 O2 Co2 -95.8(2) . . . 4_665 ?
O1 P1 O3 Co2 -6.6(2) . . . 6_565 ?
O2 P1 O3 Co2 -130.36(16) . . . 6_565 ?
C1 P1 O3 Co2 111.98(17) . . . 6_565 ?
O1 P1 O3 Co1 140.32(19) . . . 8_566 ?
O2 P1 O3 Co1 16.6(2) . . . 8_566 ?
C1 P1 O3 Co1 -101.1(2) . . . 8_566 ?
C12 C7 C8 C9 -0.2(7) . . . . ?
C4 C7 C8 C9 -179.0(4) . . . . ?
C7 C8 C9 C10 1.1(7) . . . . ?
C7 C8 C9 C14 177.0(4) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C14 C9 C10 C11 -176.1(3) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C9 C10 C11 C13 176.2(3) . . . . ?
C10 C11 C12 C7 1.8(6) . . . . ?
C13 C11 C12 C7 -175.3(4) . . . . ?
C8 C7 C12 C11 -1.2(7) . . . . ?
C4 C7 C12 C11 177.5(4) . . . . ?
Co1 O7 C13 O6 -25.4(6) 9_656 . . . ?
Co1 O7 C13 C11 155.8(3) 9_656 . . . ?
Co2 O6 C13 O7 -6.0(6) 5_655 . . . ?
Co2 O6 C13 C11 172.9(3) 5_655 . . . ?
C12 C11 C13 O7 148.5(4) . . . . ?
C10 C11 C13 O7 -28.5(5) . . . . ?
C12 C11 C13 O6 -30.4(6) . . . . ?
C10 C11 C13 O6 152.5(4) . . . . ?
Co1 O5 C14 O4 8.1(5) 3_665 . . . ?
Co1 O5 C14 C9 -172.3(2) 3_665 . . . ?
Co1 O4 C14 O5 -43.8(5) . . . . ?
Co1 O4 C14 C9 136.6(3) . . . . ?
C10 C9 C14 O5 -47.4(5) . . . . ?
C8 C9 C14 O5 136.9(4) . . . . ?
C10 C9 C14 O4 132.3(4) . . . . ?
C8 C9 C14 O4 -43.4(5) . . . . ?
Co2 O9 C15 O9 -8.0(3) . . . 6_565 ?
Co2 O9 C15 C16 171.9(2) . . . . ?
Co2 O9 C15A O11A 55(4) . . . . ?
Co2 O9 C15A C16A -118(3) . . . . ?
O1 P1 C1 C6A -137.8(6) . . . . ?
O2 P1 C1 C6A -17.2(6) . . . . ?
O3 P1 C1 C6A 102.8(6) . . . . ?
O1 P1 C1 C2 21.3(4) . . . . ?
O2 P1 C1 C2 141.9(4) . . . . ?
O3 P1 C1 C2 -98.2(4) . . . . ?
O1 P1 C1 C6 -157.9(4) . . . . ?
O2 P1 C1 C6 -37.3(4) . . . . ?
O3 P1 C1 C6 82.6(4) . . . . ?
O1 P1 C1 C2A 46.0(6) . . . . ?
O2 P1 C1 C2A 166.6(6) . . . . ?
O3 P1 C1 C2A -73.5(6) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
P1 C1 C2 C3 -179.2(2) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C7 -178.2(4) . . . . ?
C8 C7 C4 C5A -12.7(8) . . . . ?
C12 C7 C4 C5A 168.5(7) . . . . ?
C8 C7 C4 C3 -175.0(5) . . . . ?
C12 C7 C4 C3 6.3(6) . . . . ?
C8 C7 C4 C5 6.8(7) . . . . ?
C12 C7 C4 C5 -171.9(5) . . . . ?
C8 C7 C4 C3A 158.8(6) . . . . ?
C12 C7 C4 C3A -19.9(8) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C7 C4 C5 C6 178.2(3) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
P1 C1 C6 C5 179.2(2) . . . . ?
C6A C1 C2A C3A 2.2(3) . . . . ?
P1 C1 C2A C3A 178.6(3) . . . . ?
C1 C2A C3A C4 3.3(3) . . . . ?
C5A C4 C3A C2A -8.1(6) . . . . ?
C7 C4 C3A C2A -179.4(4) . . . . ?
C3A C4 C5A C6A 7.2(8) . . . . ?
C7 C4 C5A C6A 178.5(5) . . . . ?
C2A C1 C6A C5A -3.3(6) . . . . ?
P1 C1 C6A C5A -179.8(5) . . . . ?
C4 C5A C6A C1 -1.3(8) . . . . ?
C17 N1 C18 C18A 5(2) . . . . ?
N1A N1 C18 C18A 0(2) . . . . ?
C18 N1 C17 N1A -8(3) . . . . ?
C18A N1 C17 N1A -4(2) . . . . ?
N1 C17 N1A C17A -177(3) . . . . ?
N1 C17 N1A C18A 6(3) . . . . ?
C18 N1 N1A C17 174.6(17) . . . . ?
C18A N1 N1A C17 174(3) . . . . ?
C18 N1 N1A C18A 0.1(18) . . . . ?
C17 N1 N1A C18A -174(3) . . . . ?
N1 C18 C18A N1A 0(3) . . . . ?
C17 N1A C18A C18 -6(5) . . . . ?
C17A N1A C18A C18 177(3) . . . . ?
N1 N1A C18A C18 0(2) . . . . ?
C17 N1A C18A N1 -6(3) . . . . ?
C17A N1A C18A N1 177(2) . . . . ?
C17 N1 C18A C18 -176.8(16) . . . . ?
N1A N1 C18A C18 180(2) . . . . ?
C18 N1 C18A N1A -180(2) . . . . ?
C17 N1 C18A N1A 3.3(16) . . . . ?
