# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fepnnphen
_database_code_depnum_ccdc_archive 'CCDC 2047583'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H84 Fe2 N4 O6 P2, C4 H10 O'
_chemical_formula_sum            'C86 H94 Fe2 N4 O7 P2'
_chemical_formula_weight         1469.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9695(3)
_cell_length_b                   16.1526(3)
_cell_length_c                   17.9588(3)
_cell_angle_alpha                78.315(2)
_cell_angle_beta                 73.465(2)
_cell_angle_gamma                68.266(2)
_cell_volume                     3843.80(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10310
_cell_measurement_theta_min      3.2750
_cell_measurement_theta_max      28.3210

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.476
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis Pro 1.171.40.68a. Numerical absorption correction
based on gaussian integration over a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58766
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.858
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15135
_reflns_number_gt                10779
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis Pro 1.171.40.68a'
_computing_cell_refinement       'CrysAlis Pro 1.171.40.68a'
_computing_data_reduction        'CrysAlis Pro 1.171.40.68a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    Mercury
_computing_publication_material  Mercury
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+1.2025P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15135
_refine_ls_number_parameters     933
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Fe1 Fe 0.41884(3) 0.25138(3) 0.81376(2) 0.01552(10) Uani 1 1 d . . . . .
Fe2 Fe 0.58211(3) 0.16062(3) 0.71145(2) 0.01615(10) Uani 1 1 d . . . . .
P1 P 0.27258(5) 0.26973(5) 0.83077(4) 0.01390(15) Uani 1 1 d . . . . .
P2 P 0.66989(5) 0.19795(5) 0.61145(4) 0.01409(15) Uani 1 1 d . . . . .
N1 N 0.17006(15) 0.35782(15) 0.81936(12) 0.0144(5) Uani 1 1 d . . . . .
N2 N 0.19996(15) 0.21432(15) 0.89288(12) 0.0144(5) Uani 1 1 d . . . . .
N3 N 0.68671(15) 0.19044(15) 0.51546(12) 0.0143(5) Uani 1 1 d . . . . .
N4 N 0.77626(15) 0.22134(14) 0.59005(12) 0.0131(5) Uani 1 1 d . . . . .
C1 C 0.08044(18) 0.34454(18) 0.86261(15) 0.0139(6) Uani 1 1 d . . . . .
C2 C 0.09773(18) 0.26111(18) 0.90456(15) 0.0149(6) Uani 1 1 d . . . . .
C3 C 0.01793(19) 0.22868(19) 0.94963(15) 0.0162(6) Uani 1 1 d . . . . .
C4 C 0.0321(2) 0.14256(19) 0.99208(16) 0.0189(6) Uani 1 1 d . . . . .
H4A H 0.097271 0.104123 0.994411 0.023 Uiso 1 1 calc R U . . .
C5 C -0.0464(2) 0.1133(2) 1.03006(16) 0.0225(6) Uani 1 1 d . . . . .
H5A H -0.035208 0.055189 1.058007 0.027 Uiso 1 1 calc R U . . .
C6 C -0.1426(2) 0.1693(2) 1.02744(17) 0.0263(7) Uani 1 1 d . . . . .
H6A H -0.196927 0.149113 1.053314 0.032 Uiso 1 1 calc R U . . .
C7 C -0.1585(2) 0.2532(2) 0.98748(17) 0.0254(7) Uani 1 1 d . . . . .
H7A H -0.224320 0.290782 0.986621 0.031 Uiso 1 1 calc R U . . .
C8 C -0.07968(19) 0.28589(19) 0.94733(16) 0.0174(6) Uani 1 1 d . . . . .
C9 C -0.09853(19) 0.37532(19) 0.90421(16) 0.0179(6) Uani 1 1 d . . . . .
C10 C -0.1958(2) 0.4340(2) 0.90270(17) 0.0224(7) Uani 1 1 d . . . . .
H10A H -0.249874 0.414155 0.930037 0.027 Uiso 1 1 calc R U . . .
C11 C -0.2146(2) 0.5186(2) 0.86313(18) 0.0260(7) Uani 1 1 d . . . . .
H11A H -0.280559 0.556143 0.862723 0.031 Uiso 1 1 calc R U . . .
C12 C -0.1357(2) 0.5487(2) 0.82357(18) 0.0251(7) Uani 1 1 d . . . . .
H12A H -0.148241 0.607249 0.796256 0.030 Uiso 1 1 calc R U . . .
C13 C -0.0404(2) 0.49490(19) 0.82367(16) 0.0205(6) Uani 1 1 d . . . . .
H13A H 0.012116 0.517219 0.797249 0.025 Uiso 1 1 calc R U . . .
C14 C -0.01840(19) 0.40595(19) 0.86263(15) 0.0164(6) Uani 1 1 d . . . . .
C15 C 0.18118(18) 0.43002(17) 0.75910(15) 0.0146(6) Uani 1 1 d . . . . .
C16 C 0.21331(19) 0.49472(18) 0.77548(16) 0.0168(6) Uani 1 1 d . . . . .
C17 C 0.23165(19) 0.55870(19) 0.71381(16) 0.0206(6) Uani 1 1 d . . . . .
H17A H 0.254207 0.603156 0.722047 0.025 Uiso 1 1 calc R U . . .
C18 C 0.2178(2) 0.55884(18) 0.64130(17) 0.0215(6) Uani 1 1 d . . . . .
H18A H 0.233230 0.601801 0.599771 0.026 Uiso 1 1 calc R U . . .
C19 C 0.1815(2) 0.49693(19) 0.62821(16) 0.0202(6) Uani 1 1 d . . . . .
H19A H 0.169160 0.499800 0.578545 0.024 Uiso 1 1 calc R U . . .
C20 C 0.16303(19) 0.43088(18) 0.68683(16) 0.0164(6) Uani 1 1 d . . . . .
C21 C 0.2233(2) 0.4967(2) 0.85699(16) 0.0217(6) Uani 1 1 d . . . . .
H21A H 0.248666 0.433177 0.880235 0.026 Uiso 1 1 calc R U . . .
C22 C 0.2967(2) 0.5425(2) 0.85695(19) 0.0323(8) Uani 1 1 d . . . . .
H22A H 0.360076 0.515192 0.821439 0.048 Uiso 1 1 calc R U . . .
H22B H 0.306507 0.535018 0.909917 0.048 Uiso 1 1 calc R U . . .
H22C H 0.270505 0.606543 0.839462 0.048 Uiso 1 1 calc R U . . .
C23 C 0.1228(2) 0.5414(2) 0.90919(18) 0.0324(8) Uani 1 1 d . . . . .
H23A H 0.131262 0.544273 0.960620 0.049 Uiso 1 1 calc R U . . .
H23B H 0.079460 0.506303 0.915120 0.049 Uiso 1 1 calc R U . . .
H23C H 0.093058 0.602165 0.885342 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1208(2) 0.3644(2) 0.67249(17) 0.0234(7) Uani 1 1 d . . . . .
H24A H 0.096117 0.334154 0.724514 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1998(2) 0.2920(2) 0.6243(2) 0.0403(9) Uani 1 1 d . . . . .
H25A H 0.171547 0.247872 0.619653 0.060 Uiso 1 1 calc R U . . .
H25B H 0.254885 0.262081 0.650155 0.060 Uiso 1 1 calc R U . . .
H25C H 0.223809 0.319305 0.572153 0.060 Uiso 1 1 calc R U . . .
C26 C 0.0331(2) 0.4114(2) 0.6340(2) 0.0411(9) Uani 1 1 d . . . . .
H26A H -0.014754 0.460566 0.663680 0.062 Uiso 1 1 calc R U . . .
H26B H 0.001337 0.368309 0.633441 0.062 Uiso 1 1 calc R U . . .
H26C H 0.056451 0.435401 0.580293 0.062 Uiso 1 1 calc R U . . .
C27 C 0.24653(18) 0.12836(18) 0.93337(15) 0.0148(6) Uani 1 1 d . . . . .
C28 C 0.26069(19) 0.12621(19) 1.00749(15) 0.0170(6) Uani 1 1 d . . . . .
C29 C 0.3000(2) 0.0422(2) 1.04688(16) 0.0217(6) Uani 1 1 d . . . . .
H29A H 0.308851 0.038340 1.097960 0.026 Uiso 1 1 calc R U . . .
C30 C 0.3263(2) -0.0353(2) 1.01312(17) 0.0236(7) Uani 1 1 d . . . . .
H30A H 0.350617 -0.091979 1.041664 0.028 Uiso 1 1 calc R U . . .
C31 C 0.31735(19) -0.03076(19) 0.93737(17) 0.0203(6) Uani 1 1 d . . . . .
H31A H 0.338920 -0.084574 0.913803 0.024 Uiso 1 1 calc R U . . .
C32 C 0.27756(18) 0.05069(18) 0.89532(15) 0.0159(6) Uani 1 1 d . . . . .
C33 C 0.2362(2) 0.2112(2) 1.04444(16) 0.0217(6) Uani 1 1 d . . . . .
H33A H 0.223673 0.263242 1.003236 0.026 Uiso 1 1 calc R U . . .
C34 C 0.1425(2) 0.2250(2) 1.11001(18) 0.0333(8) Uani 1 1 d . . . . .
H34A H 0.087792 0.226872 1.089358 0.050 Uiso 1 1 calc R U . . .
H34B H 0.126173 0.281617 1.131027 0.050 Uiso 1 1 calc R U . . .
H34C H 0.153648 0.175312 1.151693 0.050 Uiso 1 1 calc R U . . .
C35 C 0.3226(2) 0.2093(2) 1.07523(18) 0.0291(7) Uani 1 1 d . . . . .
H35A H 0.383278 0.195518 1.033798 0.044 Uiso 1 1 calc R U . . .
H35B H 0.331145 0.163308 1.119954 0.044 Uiso 1 1 calc R U . . .
H35C H 0.308696 0.268035 1.091619 0.044 Uiso 1 1 calc R U . . .
C36 C 0.26938(19) 0.05515(19) 0.81207(16) 0.0182(6) Uani 1 1 d . . . . .
H36A H 0.271829 0.114929 0.784598 0.022 Uiso 1 1 calc R U . . .
C37 C 0.3548(2) -0.0167(2) 0.76716(17) 0.0280(7) Uani 1 1 d . . . . .
H37A H 0.417471 -0.016484 0.773786 0.042 Uiso 1 1 calc R U . . .
H37B H 0.354102 -0.004115 0.711562 0.042 Uiso 1 1 calc R U . . .
H37C H 0.347684 -0.075553 0.787257 0.042 Uiso 1 1 calc R U . . .
C38 C 0.1698(2) 0.0484(2) 0.81092(18) 0.0305(8) Uani 1 1 d . . . . .
H38A H 0.115582 0.096301 0.838226 0.046 Uiso 1 1 calc R U . . .
H38B H 0.165646 -0.009966 0.837111 0.046 Uiso 1 1 calc R U . . .
H38C H 0.164847 0.054481 0.756696 0.046 Uiso 1 1 calc R U . . .
C39 C 0.77163(18) 0.20674(17) 0.46664(15) 0.0133(5) Uani 1 1 d . . . . .
C40 C 0.82451(18) 0.22386(17) 0.51008(15) 0.0140(6) Uani 1 1 d . . . . .
C41 C 0.91538(18) 0.24271(17) 0.47383(15) 0.0152(6) Uani 1 1 d . . . . .
C42 C 0.9714(2) 0.26346(19) 0.51507(17) 0.0205(6) Uani 1 1 d . . . . .
H42A H 0.950207 0.263228 0.570230 0.025 Uiso 1 1 calc R U . . .
C43 C 1.0551(2) 0.2837(2) 0.47681(17) 0.0262(7) Uani 1 1 d . . . . .
H43A H 1.091138 0.297498 0.505625 0.031 Uiso 1 1 calc R U . . .
C44 C 1.0879(2) 0.2844(2) 0.39609(17) 0.0265(7) Uani 1 1 d . . . . .
H44A H 1.145787 0.298944 0.369762 0.032 Uiso 1 1 calc R U . . .
C45 C 1.0359(2) 0.2638(2) 0.35470(17) 0.0233(7) Uani 1 1 d . . . . .
H45A H 1.059056 0.263885 0.299654 0.028 Uiso 1 1 calc R U . . .
C46 C 0.94895(18) 0.24267(18) 0.39158(15) 0.0157(6) Uani 1 1 d . . . . .
C47 C 0.89374(18) 0.22436(17) 0.34576(15) 0.0137(6) Uani 1 1 d . . . . .
C48 C 0.92579(19) 0.22538(18) 0.26405(15) 0.0176(6) Uani 1 1 d . . . . .
H48A H 0.985518 0.237260 0.238884 0.021 Uiso 1 1 calc R U . . .
C49 C 0.8744(2) 0.20995(19) 0.21932(16) 0.0205(6) Uani 1 1 d . . . . .
H49A H 0.898979 0.209874 0.164377 0.025 Uiso 1 1 calc R U . . .
C50 C 0.7856(2) 0.19434(19) 0.25542(16) 0.0206(6) Uani 1 1 d . . . . .
H50A H 0.748955 0.184502 0.224675 0.025 Uiso 1 1 calc R U . . .
C51 C 0.7504(2) 0.19305(19) 0.33489(16) 0.0189(6) Uani 1 1 d . . . . .
H51A H 0.689878 0.182083 0.358375 0.023 Uiso 1 1 calc R U . . .
C52 C 0.80309(19) 0.20785(17) 0.38286(15) 0.0148(6) Uani 1 1 d . . . . .
C53 C 0.61408(19) 0.17039(19) 0.49007(15) 0.0167(6) Uani 1 1 d . . . . .
C54 C 0.5292(2) 0.2407(2) 0.47785(16) 0.0211(6) Uani 1 1 d . . . . .
C55 C 0.4616(2) 0.2198(2) 0.45128(17) 0.0281(7) Uani 1 1 d . . . . .
H55A H 0.402686 0.265765 0.442310 0.034 Uiso 1 1 calc R U . . .
C56 C 0.4796(2) 0.1333(2) 0.43793(18) 0.0304(8) Uani 1 1 d . . . . .
H56A H 0.432227 0.120307 0.420788 0.037 Uiso 1 1 calc R U . . .
C57 C 0.5652(2) 0.0655(2) 0.44907(17) 0.0262(7) Uani 1 1 d . . . . .
H57A H 0.576245 0.006729 0.438537 0.031 Uiso 1 1 calc R U . . .
C58 C 0.6358(2) 0.0813(2) 0.47549(16) 0.0200(6) Uani 1 1 d . . . . .
C59 C 0.5119(2) 0.3377(2) 0.48642(18) 0.0271(7) Uani 1 1 d . . . . .
H59A H 0.558818 0.337612 0.516529 0.032 Uiso 1 1 calc R U . . .
C60 C 0.5355(3) 0.3882(2) 0.4056(2) 0.0419(9) Uani 1 1 d . . . . .
H60A H 0.605092 0.360502 0.380220 0.063 Uiso 1 1 calc R U . . .
H60B H 0.523057 0.450941 0.411076 0.063 Uiso 1 1 calc R U . . .
H60C H 0.493450 0.385662 0.373695 0.063 Uiso 1 1 calc R U . . .
C61 C 0.4078(2) 0.3851(2) 0.53029(19) 0.0384(8) Uani 1 1 d . . . . .
H61A H 0.392424 0.350119 0.580607 0.058 Uiso 1 1 calc R U . . .
H61B H 0.360847 0.391255 0.499362 0.058 Uiso 1 1 calc R U . . .
H61C H 0.402746 0.444740 0.539262 0.058 Uiso 1 1 calc R U . . .
C62 C 0.7341(2) 0.00870(19) 0.48134(16) 0.0211(6) Uani 1 1 d . . . . .
H62A H 0.785694 0.038368 0.464432 0.025 Uiso 1 1 calc R U . . .
C63 C 0.7369(2) -0.0358(2) 0.56488(18) 0.0295(7) Uani 1 1 d . . . . .
H63A H 0.685399 -0.063717 0.584308 0.044 Uiso 1 1 calc R U . . .
H63B H 0.725408 0.009552 0.598616 0.044 Uiso 1 1 calc R U . . .
H63C H 0.801756 -0.081732 0.565168 0.044 Uiso 1 1 calc R U . . .
C64 C 0.7634(3) -0.0631(2) 0.4266(2) 0.0370(8) Uani 1 1 d . . . . .
H64A H 0.763574 -0.034438 0.372929 0.055 Uiso 1 1 calc R U . . .
H64B H 0.715893 -0.095410 0.442698 0.055 Uiso 1 1 calc R U . . .
H64C H 0.829624 -0.105248 0.428964 0.055 Uiso 1 1 calc R U . . .
C65 C 0.81882(18) 0.21979(18) 0.65378(15) 0.0146(6) Uani 1 1 d . . . . .
C66 C 0.79400(19) 0.29944(19) 0.68685(16) 0.0182(6) Uani 1 1 d . . . . .
C67 C 0.8430(2) 0.2958(2) 0.74347(17) 0.0234(7) Uani 1 1 d . . . . .
H67A H 0.828652 0.348468 0.766703 0.028 Uiso 1 1 calc R U . . .
C68 C 0.9121(2) 0.2171(2) 0.76658(17) 0.0259(7) Uani 1 1 d . . . . .
H68A H 0.946368 0.216811 0.803824 0.031 Uiso 1 1 calc R U . . .
C69 C 0.9313(2) 0.1391(2) 0.73565(16) 0.0222(6) Uani 1 1 d . . . . .
H69A H 0.977539 0.085043 0.752984 0.027 Uiso 1 1 calc R U . . .
C70 C 0.88407(19) 0.13831(18) 0.67940(15) 0.0168(6) Uani 1 1 d . . . . .
C71 C 0.7177(2) 0.3866(2) 0.66379(18) 0.0245(7) Uani 1 1 d . . . . .
H71A H 0.680753 0.373026 0.631998 0.029 Uiso 1 1 calc R U . . .
C72 C 0.7675(3) 0.4531(2) 0.6134(2) 0.0489(10) Uani 1 1 d . . . . .
H72A H 0.812250 0.426787 0.566185 0.073 Uiso 1 1 calc R U . . .
H72B H 0.805107 0.466665 0.643127 0.073 Uiso 1 1 calc R U . . .
H72C H 0.716910 0.508508 0.598585 0.073 Uiso 1 1 calc R U . . .
C73 C 0.6430(2) 0.4296(2) 0.7351(2) 0.0369(8) Uani 1 1 d . . . . .
H73A H 0.614694 0.385457 0.769084 0.055 Uiso 1 1 calc R U . . .
H73B H 0.590203 0.481033 0.717878 0.055 Uiso 1 1 calc R U . . .
H73C H 0.676398 0.449690 0.763977 0.055 Uiso 1 1 calc R U . . .
C74 C 0.9038(2) 0.05056(19) 0.64875(17) 0.0209(6) Uani 1 1 d . . . . .
H74A H 0.857773 0.062374 0.614007 0.025 Uiso 1 1 calc R U . . .
C75 C 0.8819(2) -0.0198(2) 0.71626(19) 0.0312(8) Uani 1 1 d . . . . .
H75A H 0.815221 0.005341 0.748266 0.047 Uiso 1 1 calc R U . . .
H75B H 0.930181 -0.036805 0.748564 0.047 Uiso 1 1 calc R U . . .
H75C H 0.886484 -0.072931 0.695019 0.047 Uiso 1 1 calc R U . . .
C76 C 1.0095(2) 0.0147(2) 0.60020(18) 0.0294(7) Uani 1 1 d . . . . .
H76A H 1.022419 0.060729 0.557904 0.044 Uiso 1 1 calc R U . . .
H76B H 1.017703 -0.038935 0.577915 0.044 Uiso 1 1 calc R U . . .
H76C H 1.056152 -0.000561 0.633657 0.044 Uiso 1 1 calc R U . . .
C77 C 0.45962(19) 0.1398(2) 0.86401(16) 0.0188(6) Uani 1 1 d . . . . .
O1 O 0.48685(13) 0.07144(14) 0.89935(11) 0.0257(5) Uani 1 1 d . . . . .
C78 C 0.4346(2) 0.3036(2) 0.88437(18) 0.0244(7) Uani 1 1 d . . . . .
O2 O 0.44367(17) 0.33817(16) 0.93063(13) 0.0381(6) Uani 1 1 d . . . . .
C79 C 0.4404(2) 0.3372(2) 0.73641(17) 0.0216(6) Uani 1 1 d . . . . .
O3 O 0.45260(14) 0.39647(14) 0.69143(12) 0.0301(5) Uani 1 1 d . . . . .
C80 C 0.4833(2) 0.15704(19) 0.67451(16) 0.0202(6) Uani 1 1 d . . . . .
O4 O 0.42569(14) 0.14729(14) 0.64948(12) 0.0259(5) Uani 1 1 d . . . . .
C81 C 0.6303(2) 0.18632(19) 0.78215(16) 0.0209(6) Uani 1 1 d . . . . .
O5 O 0.66389(14) 0.19775(14) 0.82784(11) 0.0262(5) Uani 1 1 d . . . . .
C82 C 0.6210(2) 0.0429(2) 0.73915(16) 0.0216(6) Uani 1 1 d . . . . .
O6 O 0.64451(16) -0.03339(14) 0.75646(12) 0.0320(5) Uani 1 1 d . . . . .
O1S O 0.55975(17) 0.67321(19) 0.82845(16) 0.0548(7) Uani 1 1 d . . . . .
C1S C 0.4684(3) 0.6817(4) 0.8857(3) 0.0823(16) Uani 1 1 d D . . . .
H1SA H 0.413254 0.697234 0.859804 0.099 Uiso 0.855(6) 1 calc R U P A 1
H1SB H 0.453891 0.729510 0.918685 0.099 Uiso 0.855(6) 1 calc R U P A 1
H1SC H 0.475555 0.685314 0.938027 0.099 Uiso 0.145(6) 1 calc R U P A 2
H1SD H 0.446219 0.630306 0.888685 0.099 Uiso 0.145(6) 1 calc R U P A 2
C2S C 0.4803(3) 0.5956(4) 0.9333(3) 0.0535(14) Uani 0.855(6) 1 d D . P A 1
H2SA H 0.417797 0.597426 0.970872 0.080 Uiso 0.855(6) 1 calc R U P A 1
H2SB H 0.531966 0.583089 0.961429 0.080 Uiso 0.855(6) 1 calc R U P A 1
H2SC H 0.499109 0.548390 0.899499 0.080 Uiso 0.855(6) 1 calc R U P A 1
C2* C 0.3992(15) 0.7650(11) 0.8578(15) 0.0535(14) Uani 0.145(6) 1 d D . P A 2
H2SD H 0.333004 0.760088 0.871582 0.080 Uiso 0.145(6) 1 calc R U P A 2
H2SE H 0.420298 0.776187 0.800874 0.080 Uiso 0.145(6) 1 calc R U P A 2
H2SF H 0.397782 0.814754 0.882078 0.080 Uiso 0.145(6) 1 calc R U P A 2
C3S C 0.5556(3) 0.7553(3) 0.7778(3) 0.0593(12) Uani 1 1 d . . . . .
H3SA H 0.537289 0.805479 0.809064 0.071 Uiso 1 1 calc R U . . .
H3SB H 0.505441 0.769335 0.747025 0.071 Uiso 1 1 calc R U . . .
C4S C 0.6567(3) 0.7423(3) 0.7240(2) 0.0625(12) Uani 1 1 d . . . . .
H4SA H 0.655005 0.795892 0.686518 0.094 Uiso 1 1 calc R U . . .
H4SB H 0.675768 0.690188 0.695715 0.094 Uiso 1 1 calc R U . . .
H4SC H 0.704990 0.732391 0.754823 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Fe1 C78 1.768(3) . ?
Fe1 C79 1.803(3) . ?
Fe1 C77 1.810(3) . ?
Fe1 P1 2.0370(8) . ?
Fe1 Fe2 2.7166(5) . ?
Fe2 C82 1.779(3) . ?
Fe2 C81 1.806(3) . ?
Fe2 C80 1.808(3) . ?
Fe2 P2 2.0298(8) . ?
P1 N2 1.689(2) . ?
P1 N1 1.693(2) . ?
P2 N4 1.693(2) . ?
P2 N3 1.693(2) . ?
N1 C1 1.415(3) . ?
N1 C15 1.445(3) . ?
N2 C2 1.408(3) . ?
N2 C27 1.451(3) . ?
N3 C39 1.405(3) . ?
N3 C53 1.448(3) . ?
N4 C40 1.412(3) . ?
N4 C65 1.452(3) . ?
C1 C2 1.376(4) . ?
C1 C14 1.444(4) . ?
C2 C3 1.448(4) . ?
C3 C4 1.416(4) . ?
C3 C8 1.418(4) . ?
C4 C5 1.377(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.369(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.418(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.461(4) . ?
C9 C10 1.417(4) . ?
C9 C14 1.422(4) . ?
C10 C11 1.374(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.394(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.368(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.427(4) . ?
C13 H13A 0.9500 . ?
C15 C20 1.396(4) . ?
C15 C16 1.410(4) . ?
C16 C17 1.394(4) . ?
C16 C21 1.521(4) . ?
C17 C18 1.375(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.386(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.386(4) . ?
C19 H19A 0.9500 . ?
C20 C24 1.526(4) . ?
C21 C23 1.526(4) . ?
C21 C22 1.536(4) . ?
C21 H21A 1.0000 . ?
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 1.522(4) . ?
C24 C26 1.532(4) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.398(4) . ?
C27 C32 1.411(4) . ?
C28 C29 1.395(4) . ?
C28 C33 1.522(4) . ?
C29 C30 1.377(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.389(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.389(4) . ?
C31 H31A 0.9500 . ?
C32 C36 1.520(4) . ?
C33 C34 1.529(4) . ?
C33 C35 1.534(4) . ?
C33 H33A 1.0000 . ?
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 1.525(4) . ?
C36 C38 1.541(4) . ?
C36 H36A 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.383(3) . ?
C39 C52 1.441(4) . ?
C40 C41 1.445(3) . ?
C41 C46 1.418(4) . ?
C41 C42 1.423(4) . ?
C42 C43 1.369(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.391(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.375(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.413(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.454(4) . ?
C47 C48 1.407(4) . ?
C47 C52 1.428(3) . ?
C48 C49 1.369(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.394(4) . ?
C49 H49A 0.9500 . ?
C50 C51 1.372(4) . ?
C50 H50A 0.9500 . ?
C51 C52 1.425(4) . ?
C51 H51A 0.9500 . ?
C53 C54 1.394(4) . ?
C53 C58 1.415(4) . ?
C54 C55 1.399(4) . ?
C54 C59 1.522(4) . ?
C55 C56 1.380(4) . ?
C55 H55A 0.9500 . ?
C56 C57 1.378(4) . ?
C56 H56A 0.9500 . ?
C57 C58 1.394(4) . ?
C57 H57A 0.9500 . ?
C58 C62 1.521(4) . ?
C59 C61 1.517(4) . ?
C59 C60 1.530(4) . ?
C59 H59A 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C64 1.531(4) . ?
C62 C63 1.532(4) . ?
C62 H62A 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C70 1.399(4) . ?
C65 C66 1.406(4) . ?
C66 C67 1.394(4) . ?
C66 C71 1.517(4) . ?
C67 C68 1.383(4) . ?
C67 H67A 0.9500 . ?
C68 C69 1.380(4) . ?
C68 H68A 0.9500 . ?
C69 C70 1.393(4) . ?
C69 H69A 0.9500 . ?
C70 C74 1.521(4) . ?
C71 C73 1.530(4) . ?
C71 C72 1.531(5) . ?
C71 H71A 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C76 1.530(4) . ?
C74 C75 1.537(4) . ?
C74 H74A 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 O1 1.148(3) . ?
C78 O2 1.153(3) . ?
C79 O3 1.156(3) . ?
C80 O4 1.149(3) . ?
C81 O5 1.151(3) . ?
C82 O6 1.151(3) . ?
O1S C1S 1.437(5) . ?
O1S C3S 1.439(5) . ?
C1S C2S 1.455(7) . ?
C1S C2* 1.458(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S H1SC 0.9900 . ?
C1S H1SD 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C2* H2SD 0.9800 . ?
C2* H2SE 0.9800 . ?
C2* H2SF 0.9800 . ?
C3S C4S 1.512(5) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?

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
C78 Fe1 C79 92.73(13) . . ?
C78 Fe1 C77 94.08(13) . . ?
C79 Fe1 C77 151.02(12) . . ?
C78 Fe1 P1 109.09(9) . . ?
C79 Fe1 P1 104.39(9) . . ?
C77 Fe1 P1 99.89(8) . . ?
C78 Fe1 Fe2 118.43(9) . . ?
C79 Fe1 Fe2 76.41(9) . . ?
C77 Fe1 Fe2 75.58(8) . . ?
P1 Fe1 Fe2 132.43(3) . . ?
C82 Fe2 C81 95.21(13) . . ?
C82 Fe2 C80 92.15(13) . . ?
C81 Fe2 C80 153.34(12) . . ?
C82 Fe2 P2 113.33(9) . . ?
C81 Fe2 P2 99.55(9) . . ?
C80 Fe2 P2 100.95(9) . . ?
C82 Fe2 Fe1 112.64(9) . . ?
C81 Fe2 Fe1 75.62(8) . . ?
C80 Fe2 Fe1 77.89(9) . . ?
P2 Fe2 Fe1 134.02(3) . . ?
N2 P1 N1 89.26(11) . . ?
N2 P1 Fe1 131.58(8) . . ?
N1 P1 Fe1 135.68(8) . . ?
N4 P2 N3 89.00(10) . . ?
N4 P2 Fe2 134.50(8) . . ?
N3 P2 Fe2 134.57(8) . . ?
C1 N1 C15 126.8(2) . . ?
C1 N1 P1 114.19(18) . . ?
C15 N1 P1 118.12(17) . . ?
C2 N2 C27 126.1(2) . . ?
C2 N2 P1 115.03(18) . . ?
C27 N2 P1 118.64(16) . . ?
C39 N3 C53 125.7(2) . . ?
C39 N3 P2 115.14(17) . . ?
C53 N3 P2 119.18(17) . . ?
C40 N4 C65 125.5(2) . . ?
C40 N4 P2 114.73(16) . . ?
C65 N4 P2 118.64(17) . . ?
C2 C1 N1 111.1(2) . . ?
C2 C1 C14 122.0(2) . . ?
N1 C1 C14 126.9(2) . . ?
C1 C2 N2 110.4(2) . . ?
C1 C2 C3 122.0(2) . . ?
N2 C2 C3 127.5(2) . . ?
C4 C3 C8 118.8(2) . . ?
C4 C3 C2 124.0(2) . . ?
C8 C3 C2 117.1(2) . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C6 C7 C8 122.1(3) . . ?
C6 C7 H7A 118.9 . . ?
C8 C7 H7A 118.9 . . ?
C3 C8 C7 117.9(3) . . ?
C3 C8 C9 121.1(2) . . ?
C7 C8 C9 121.0(2) . . ?
C10 C9 C14 118.1(3) . . ?
C10 C9 C8 121.8(3) . . ?
C14 C9 C8 120.2(2) . . ?
C11 C10 C9 122.4(3) . . ?
C11 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C9 C14 C13 118.2(2) . . ?
C9 C14 C1 117.6(3) . . ?
C13 C14 C1 124.2(2) . . ?
C20 C15 C16 123.1(2) . . ?
C20 C15 N1 118.8(2) . . ?
C16 C15 N1 118.1(2) . . ?
C17 C16 C15 116.4(2) . . ?
C17 C16 C21 121.9(2) . . ?
C15 C16 C21 121.6(2) . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C19 C20 C15 117.6(2) . . ?
C19 C20 C24 120.3(2) . . ?
C15 C20 C24 122.1(2) . . ?
C16 C21 C23 110.9(2) . . ?
C16 C21 C22 113.1(2) . . ?
C23 C21 C22 110.1(2) . . ?
C16 C21 H21A 107.5 . . ?
C23 C21 H21A 107.5 . . ?
C22 C21 H21A 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C20 111.6(2) . . ?
C25 C24 C26 110.6(2) . . ?
C20 C24 C26 111.8(2) . . ?
C25 C24 H24A 107.5 . . ?
C20 C24 H24A 107.5 . . ?
C26 C24 H24A 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 122.9(2) . . ?
C28 C27 N2 118.7(2) . . ?
C32 C27 N2 118.4(2) . . ?
C29 C28 C27 117.3(3) . . ?
C29 C28 C33 120.4(2) . . ?
C27 C28 C33 122.3(2) . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 H29A 119.4 . . ?
C28 C29 H29A 119.4 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C32 C31 C30 121.5(3) . . ?
C32 C31 H31A 119.2 . . ?
C30 C31 H31A 119.2 . . ?
C31 C32 C27 116.7(2) . . ?
C31 C32 C36 121.1(2) . . ?
C27 C32 C36 122.1(2) . . ?
C28 C33 C34 110.9(2) . . ?
C28 C33 C35 111.3(2) . . ?
C34 C33 C35 110.4(2) . . ?
C28 C33 H33A 108.0 . . ?
C34 C33 H33A 108.0 . . ?
C35 C33 H33A 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C37 112.2(2) . . ?
C32 C36 C38 111.0(2) . . ?
C37 C36 C38 110.3(2) . . ?
C32 C36 H36A 107.7 . . ?
C37 C36 H36A 107.7 . . ?
C38 C36 H36A 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N3 110.5(2) . . ?
C40 C39 C52 122.1(2) . . ?
N3 C39 C52 127.5(2) . . ?
C39 C40 N4 110.6(2) . . ?
C39 C40 C41 121.6(2) . . ?
N4 C40 C41 127.7(2) . . ?
C46 C41 C42 118.3(2) . . ?
C46 C41 C40 117.5(2) . . ?
C42 C41 C40 124.2(2) . . ?
C43 C42 C41 121.3(3) . . ?
C43 C42 H42A 119.4 . . ?
C41 C42 H42A 119.4 . . ?
C42 C43 C44 120.6(3) . . ?
C42 C43 H43A 119.7 . . ?
C44 C43 H43A 119.7 . . ?
C45 C44 C43 119.5(3) . . ?
C45 C44 H44A 120.3 . . ?
C43 C44 H44A 120.3 . . ?
C44 C45 C46 122.0(3) . . ?
C44 C45 H45A 119.0 . . ?
C46 C45 H45A 119.0 . . ?
C45 C46 C41 118.3(2) . . ?
C45 C46 C47 120.6(2) . . ?
C41 C46 C47 121.1(2) . . ?
C48 C47 C52 118.2(2) . . ?
C48 C47 C46 121.4(2) . . ?
C52 C47 C46 120.3(2) . . ?
C49 C48 C47 122.7(3) . . ?
C49 C48 H48A 118.7 . . ?
C47 C48 H48A 118.7 . . ?
C48 C49 C50 119.2(2) . . ?
C48 C49 H49A 120.4 . . ?
C50 C49 H49A 120.4 . . ?
C51 C50 C49 120.7(3) . . ?
C51 C50 H50A 119.7 . . ?
C49 C50 H50A 119.7 . . ?
C50 C51 C52 121.3(3) . . ?
C50 C51 H51A 119.4 . . ?
C52 C51 H51A 119.4 . . ?
C51 C52 C47 118.0(2) . . ?
C51 C52 C39 124.6(2) . . ?
C47 C52 C39 117.4(2) . . ?
C54 C53 C58 123.8(2) . . ?
C54 C53 N3 118.1(2) . . ?
C58 C53 N3 118.0(2) . . ?
C53 C54 C55 116.8(3) . . ?
C53 C54 C59 123.0(2) . . ?
C55 C54 C59 120.0(3) . . ?
C56 C55 C54 120.8(3) . . ?
C56 C55 H55A 119.6 . . ?
C54 C55 H55A 119.6 . . ?
C57 C56 C55 121.0(3) . . ?
C57 C56 H56A 119.5 . . ?
C55 C56 H56A 119.5 . . ?
C56 C57 C58 121.4(3) . . ?
C56 C57 H57A 119.3 . . ?
C58 C57 H57A 119.3 . . ?
C57 C58 C53 116.1(3) . . ?
C57 C58 C62 121.5(3) . . ?
C53 C58 C62 122.1(2) . . ?
C61 C59 C54 112.8(3) . . ?
C61 C59 C60 110.5(3) . . ?
C54 C59 C60 109.5(3) . . ?
C61 C59 H59A 108.0 . . ?
C54 C59 H59A 108.0 . . ?
C60 C59 H59A 108.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 C64 112.5(2) . . ?
C58 C62 C63 113.0(2) . . ?
C64 C62 C63 109.8(3) . . ?
C58 C62 H62A 107.1 . . ?
C64 C62 H62A 107.1 . . ?
C63 C62 H62A 107.1 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C70 C65 C66 122.6(2) . . ?
C70 C65 N4 118.1(2) . . ?
C66 C65 N4 119.3(2) . . ?
C67 C66 C65 116.9(3) . . ?
C67 C66 C71 120.0(2) . . ?
C65 C66 C71 123.1(2) . . ?
C68 C67 C66 121.5(3) . . ?
C68 C67 H67A 119.2 . . ?
C66 C67 H67A 119.2 . . ?
C69 C68 C67 120.1(3) . . ?
C69 C68 H68A 119.9 . . ?
C67 C68 H68A 119.9 . . ?
C68 C69 C70 121.0(3) . . ?
C68 C69 H69A 119.5 . . ?
C70 C69 H69A 119.5 . . ?
C69 C70 C65 117.7(2) . . ?
C69 C70 C74 119.8(2) . . ?
C65 C70 C74 122.6(2) . . ?
C66 C71 C73 112.0(2) . . ?
C66 C71 C72 110.9(2) . . ?
C73 C71 C72 109.7(3) . . ?
C66 C71 H71A 108.0 . . ?
C73 C71 H71A 108.0 . . ?
C72 C71 H71A 108.0 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 C76 111.9(2) . . ?
C70 C74 C75 110.7(2) . . ?
C76 C74 C75 110.6(2) . . ?
C70 C74 H74A 107.8 . . ?
C76 C74 H74A 107.8 . . ?
C75 C74 H74A 107.8 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O1 C77 Fe1 175.5(2) . . ?
O2 C78 Fe1 179.2(3) . . ?
O3 C79 Fe1 174.5(3) . . ?
O4 C80 Fe2 174.0(3) . . ?
O5 C81 Fe2 176.2(3) . . ?
O6 C82 Fe2 178.5(3) . . ?
C1S O1S C3S 111.4(3) . . ?
O1S C1S C2S 107.0(4) . . ?
O1S C1S C2* 104.1(11) . . ?
O1S C1S H1SA 110.3 . . ?
C2S C1S H1SA 110.3 . . ?
O1S C1S H1SB 110.3 . . ?
C2S C1S H1SB 110.3 . . ?
H1SA C1S H1SB 108.6 . . ?
O1S C1S H1SC 110.9 . . ?
C2* C1S H1SC 110.9 . . ?
O1S C1S H1SD 110.9 . . ?
C2* C1S H1SD 110.9 . . ?
H1SC C1S H1SD 109.0 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C2* H2SD 109.5 . . ?
C1S C2* H2SE 109.5 . . ?
H2SD C2* H2SE 109.5 . . ?
C1S C2* H2SF 109.5 . . ?
H2SD C2* H2SF 109.5 . . ?
H2SE C2* H2SF 109.5 . . ?
O1S C3S C4S 107.6(3) . . ?
O1S C3S H3SA 110.2 . . ?
C4S C3S H3SA 110.2 . . ?
O1S C3S H3SB 110.2 . . ?
C4S C3S H3SB 110.2 . . ?
H3SA C3S H3SB 108.5 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

_refine_diff_density_max         0.690
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.067



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nicopnn
_database_code_depnum_ccdc_archive 'CCDC 2047585'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H84 N4 Ni2 O8 P2'
_chemical_formula_weight         1408.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8356(3)
_cell_length_b                   12.3643(4)
_cell_length_c                   13.0056(4)
_cell_angle_alpha                104.9470(10)
_cell_angle_beta                 96.6470(10)
_cell_angle_gamma                108.7910(10)
_cell_volume                     1699.19(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9798
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      36.47

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             742
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.663
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8016
_exptl_absorpt_correction_T_max  0.8842
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35302
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.552
_diffrn_reflns_theta_max         35.631
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15580
_reflns_number_gt                12560
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       APEX3
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2018/3
_computing_molecular_graphics    Mercury
_computing_publication_material  Mercury
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+0.6143P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15580
_refine_ls_number_parameters     456
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ni1 Ni 0.57981(2) 0.59488(2) 0.56695(2) 0.01031(4) Uani 1 1 d . . . . .
P1 P 0.61325(2) 0.48850(2) 0.42339(2) 0.00973(5) Uani 1 1 d . . . . .
N1 N 0.70227(8) 0.40248(8) 0.40319(7) 0.01065(15) Uani 1 1 d . . . . .
N2 N 0.65892(8) 0.54544(8) 0.32149(7) 0.01030(15) Uani 1 1 d . . . . .
C1 C 0.75020(9) 0.40311(9) 0.30901(8) 0.01038(16) Uani 1 1 d . . . . .
C2 C 0.72293(9) 0.48175(9) 0.26169(8) 0.01067(16) Uani 1 1 d . . . . .
C3 C 0.75441(10) 0.49327(10) 0.16087(8) 0.01169(17) Uani 1 1 d . . . . .
C4 C 0.71435(11) 0.56290(10) 0.10476(9) 0.01470(19) Uani 1 1 d . . . . .
H4A H 0.666556 0.606194 0.135403 0.018 Uiso 1 1 calc R U . . .
C5 C 0.74366(11) 0.56872(11) 0.00655(9) 0.0169(2) Uani 1 1 d . . . . .
H5A H 0.716820 0.616512 -0.029719 0.020 Uiso 1 1 calc R U . . .
C6 C 0.81300(12) 0.50436(11) -0.04016(9) 0.0184(2) Uani 1 1 d . . . . .
H6A H 0.833668 0.508991 -0.107743 0.022 Uiso 1 1 calc R U . . .
C7 C 0.85115(11) 0.43442(11) 0.01194(9) 0.0168(2) Uani 1 1 d . . . . .
H7A H 0.897316 0.390428 -0.020910 0.020 Uiso 1 1 calc R U . . .
C8 C 0.82327(10) 0.42647(10) 0.11319(9) 0.01274(18) Uani 1 1 d . . . . .
C9 C 0.85987(10) 0.34992(10) 0.16707(9) 0.01230(17) Uani 1 1 d . . . . .
C10 C 0.93229(11) 0.28592(11) 0.12299(10) 0.0168(2) Uani 1 1 d . . . . .
H10A H 0.954406 0.291308 0.056046 0.020 Uiso 1 1 calc R U . . .
C11 C 0.97150(11) 0.21610(11) 0.17459(10) 0.0183(2) Uani 1 1 d . . . . .
H11A H 1.019109 0.173196 0.142884 0.022 Uiso 1 1 calc R U . . .
C12 C 0.94090(11) 0.20863(11) 0.27391(10) 0.0170(2) Uani 1 1 d . . . . .
H12A H 0.969758 0.162299 0.310640 0.020 Uiso 1 1 calc R U . . .
C13 C 0.86914(10) 0.26810(10) 0.31877(9) 0.01449(19) Uani 1 1 d . . . . .
H13A H 0.849151 0.262228 0.386293 0.017 Uiso 1 1 calc R U . . .
C14 C 0.82463(10) 0.33786(9) 0.26598(9) 0.01173(17) Uani 1 1 d . . . . .
C15 C 0.69424(10) 0.31512(10) 0.45902(9) 0.01197(17) Uani 1 1 d . . . . .
C16 C 0.61645(11) 0.19551(10) 0.40666(11) 0.0175(2) Uani 1 1 d . . . . .
C17 C 0.61199(13) 0.11335(12) 0.46389(14) 0.0267(3) Uani 1 1 d . . . . .
H17A H 0.560042 0.031435 0.430509 0.032 Uiso 1 1 calc R U . . .
C18 C 0.68176(14) 0.14898(14) 0.56827(14) 0.0298(3) Uani 1 1 d . . . . .
H18A H 0.675951 0.091875 0.606183 0.036 Uiso 1 1 calc R U . . .
C19 C 0.75979(13) 0.26714(13) 0.61761(11) 0.0238(3) Uani 1 1 d . . . . .
H19A H 0.807846 0.290535 0.689006 0.029 Uiso 1 1 calc R U . . .
C20 C 0.76861(10) 0.35253(11) 0.56337(9) 0.01494(19) Uani 1 1 d . . . . .
C21 C 0.54562(12) 0.15474(12) 0.29145(11) 0.0239(3) Uani 1 1 d . . . . .
H21A H 0.483986 0.073881 0.274779 0.036 Uiso 1 1 calc R U . . .
H21B H 0.601496 0.153127 0.241538 0.036 Uiso 1 1 calc R U . . .
H21C H 0.505097 0.210575 0.282768 0.036 Uiso 1 1 calc R U . . .
C22 C 0.86377(11) 0.47658(12) 0.61130(10) 0.0205(2) Uani 1 1 d . . . . .
H22A H 0.827978 0.535656 0.602058 0.031 Uiso 1 1 calc R U . . .
H22B H 0.931960 0.483314 0.574089 0.031 Uiso 1 1 calc R U . . .
H22C H 0.893669 0.491966 0.689132 0.031 Uiso 1 1 calc R U . . .
C23 C 0.69105(10) 0.67234(9) 0.33520(8) 0.01144(17) Uani 1 1 d . . . . .
C24 C 0.60152(11) 0.71353(10) 0.29809(9) 0.01443(19) Uani 1 1 d . . . . .
C25 C 0.63620(13) 0.83522(11) 0.30632(11) 0.0205(2) Uani 1 1 d . . . . .
H25A H 0.577109 0.864452 0.280617 0.025 Uiso 1 1 calc R U . . .
C26 C 0.75579(13) 0.91371(11) 0.35156(11) 0.0233(2) Uani 1 1 d . . . . .
H26A H 0.778378 0.996234 0.356600 0.028 Uiso 1 1 calc R U . . .
C27 C 0.84233(12) 0.87187(11) 0.38940(11) 0.0200(2) Uani 1 1 d . . . . .
H27A H 0.923986 0.926519 0.420648 0.024 Uiso 1 1 calc R U . . .
C28 C 0.81212(10) 0.75099(10) 0.38259(9) 0.01459(19) Uani 1 1 d . . . . .
C29 C 0.47140(11) 0.63008(12) 0.24930(11) 0.0202(2) Uani 1 1 d . . . . .
H29A H 0.429991 0.667031 0.207164 0.030 Uiso 1 1 calc R U . . .
H29B H 0.429382 0.614766 0.307667 0.030 Uiso 1 1 calc R U . . .
H29C H 0.469848 0.553943 0.201187 0.030 Uiso 1 1 calc R U . . .
C30 C 0.90802(11) 0.70903(12) 0.42661(11) 0.0199(2) Uani 1 1 d . . . . .
H30A H 0.875572 0.660286 0.472687 0.030 Uiso 1 1 calc R U . . .
H30B H 0.980523 0.778981 0.469929 0.030 Uiso 1 1 calc R U . . .
H30C H 0.930382 0.660521 0.365849 0.030 Uiso 1 1 calc R U . . .
O1 O 0.65409(9) 0.84420(8) 0.56379(8) 0.02390(19) Uani 1 1 d . . . . .
C31 C 0.61587(11) 0.74446(11) 0.55596(9) 0.01602(19) Uani 1 1 d . . . . .
O2 O 0.72854(10) 0.64344(10) 0.78093(8) 0.0291(2) Uani 1 1 d . . . . .
C32 C 0.66921(11) 0.61569(11) 0.69597(10) 0.0176(2) Uani 1 1 d . . . . .
O1S O 0.52089(10) 0.91355(10) 0.09188(9) 0.0312(2) Uani 1 1 d . . . . .
C1S C 0.44753(13) 0.79870(13) 0.01640(13) 0.0272(3) Uani 1 1 d . . . . .
H1SA H 0.401799 0.807594 -0.047642 0.033 Uiso 1 1 calc R U . . .
H1SB H 0.388220 0.751679 0.051095 0.033 Uiso 1 1 calc R U . . .
C2S C 0.53512(14) 0.73594(13) -0.01804(14) 0.0305(3) Uani 1 1 d D . . . .
H2SA H 0.530338 0.672555 0.016615 0.037 Uiso 0.816(6) 1 calc R U P A 1
H2SB H 0.516235 0.699062 -0.098211 0.037 Uiso 0.816(6) 1 calc R U P A 1
H2SC H 0.500254 0.673536 -0.090317 0.037 Uiso 0.184(6) 1 calc R U P A 2
H2SD H 0.558707 0.699564 0.036359 0.037 Uiso 0.184(6) 1 calc R U P A 2
C3S C 0.66087(19) 0.83571(18) 0.0213(2) 0.0277(4) Uani 0.816(6) 1 d D . P A 1
H3SA H 0.709834 0.826109 0.083022 0.033 Uiso 0.816(6) 1 calc R U P A 1
H3SB H 0.705915 0.836685 -0.038231 0.033 Uiso 0.816(6) 1 calc R U P A 1
C3* C 0.6466(9) 0.8474(8) -0.0219(9) 0.030(2) Uani 0.184(6) 1 d D . P A 2
H3SC H 0.725779 0.839905 0.000721 0.036 Uiso 0.184(6) 1 calc R U P A 2
H3SD H 0.640163 0.855929 -0.095794 0.036 Uiso 0.184(6) 1 calc R U P A 2
C4S C 0.63272(16) 0.94902(14) 0.05687(17) 0.0385(4) Uani 1 1 d D . . . .
H4SA H 0.698678 1.011553 0.117267 0.046 Uiso 0.816(6) 1 calc R U P A 1
H4SB H 0.623768 0.981196 -0.004591 0.046 Uiso 0.816(6) 1 calc R U P A 1
H4SC H 0.701833 0.983233 0.120959 0.046 Uiso 0.184(6) 1 calc R U P A 2
H4SD H 0.635649 1.012618 0.022895 0.046 Uiso 0.184(6) 1 calc R U P A 2
O2S O 0.87468(10) 0.20296(10) 0.83727(9) 0.0285(2) Uani 1 1 d . . . . .
C5S C 0.79629(14) 0.09387(17) 0.84751(15) 0.0350(3) Uani 1 1 d . . . . .
H5SA H 0.730446 0.049131 0.781054 0.042 Uiso 1 1 calc R U . . .
H5SB H 0.758401 0.110677 0.910853 0.042 Uiso 1 1 calc R U . . .
C6S C 0.87472(18) 0.02048(16) 0.86341(18) 0.0419(4) Uani 1 1 d D . . . .
H6SA H 0.843390 -0.058856 0.806077 0.050 Uiso 0.816(6) 1 calc R U P A 1
H6SB H 0.877388 0.008155 0.935770 0.050 Uiso 0.816(6) 1 calc R U P A 1
H6SC H 0.924220 0.049980 0.938686 0.050 Uiso 0.184(6) 1 calc R U P A 2
H6SD H 0.825257 -0.066338 0.844075 0.050 Uiso 0.184(6) 1 calc R U P A 2
C7S C 1.00266(18) 0.0995(2) 0.8544(2) 0.0306(5) Uani 0.816(6) 1 d D . P A 1
H7SA H 1.055985 0.148053 0.927222 0.037 Uiso 0.816(6) 1 calc R U P A 1
H7SB H 1.043448 0.049981 0.812851 0.037 Uiso 0.816(6) 1 calc R U P A 1
C7* C 0.9516(13) 0.0469(9) 0.7830(13) 0.050(4) Uani 0.184(6) 1 d D . P A 2
H7*A H 0.908602 -0.006444 0.708077 0.060 Uiso 0.184(6) 1 calc R U P A 2
H7*B H 1.030517 0.037204 0.801350 0.060 Uiso 0.184(6) 1 calc R U P A 2
C8S C 0.97072(15) 0.17761(15) 0.79388(14) 0.0314(3) Uani 1 1 d D . . . .
H8SA H 1.041735 0.252583 0.806557 0.038 Uiso 0.816(6) 1 calc R U P A 1
H8SB H 0.943506 0.134602 0.714575 0.038 Uiso 0.816(6) 1 calc R U P A 1
H8SC H 1.050553 0.231586 0.842967 0.038 Uiso 0.184(6) 1 calc R U P A 2
H8SD H 0.969920 0.190191 0.721685 0.038 Uiso 0.184(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ni1 C32 1.7866(12) . ?
Ni1 C31 1.8068(12) . ?
Ni1 P1 2.1477(3) . ?
Ni1 P1 2.2171(3) 2_666 ?
Ni1 Ni1 2.5263(3) 2_666 ?
P1 N2 1.7164(9) . ?
P1 N1 1.7182(9) . ?
N1 C1 1.4089(13) . ?
N1 C15 1.4344(13) . ?
N2 C2 1.4155(13) . ?
N2 C23 1.4470(13) . ?
C1 C2 1.3760(14) . ?
C1 C14 1.4420(14) . ?
C2 C3 1.4330(14) . ?
C3 C4 1.4161(15) . ?
C3 C8 1.4204(15) . ?
C4 C5 1.3752(15) . ?
C4 H4A 0.9500 . ?
C5 C6 1.4010(17) . ?
C5 H5A 0.9500 . ?
C6 C7 1.3761(17) . ?
C6 H6A 0.9500 . ?
C7 C8 1.4138(15) . ?
C7 H7A 0.9500 . ?
C8 C9 1.4529(15) . ?
C9 C10 1.4164(15) . ?
C9 C14 1.4262(15) . ?
C10 C11 1.3768(17) . ?
C10 H10A 0.9500 . ?
C11 C12 1.3988(17) . ?
C11 H11A 0.9500 . ?
C12 C13 1.3777(15) . ?
C12 H12A 0.9500 . ?
C13 C14 1.4167(15) . ?
C13 H13A 0.9500 . ?
C15 C16 1.3988(16) . ?
C15 C20 1.4028(16) . ?
C16 C17 1.3976(18) . ?
C16 C21 1.4997(19) . ?
C17 C18 1.384(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.382(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.3977(16) . ?
C19 H19A 0.9500 . ?
C20 C22 1.4970(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.4027(16) . ?
C23 C24 1.4041(15) . ?
C24 C25 1.3974(16) . ?
C24 C29 1.5005(17) . ?
C25 C26 1.385(2) . ?
C25 H25A 0.9500 . ?
C26 C27 1.3839(19) . ?
C26 H26A 0.9500 . ?
C27 C28 1.3963(16) . ?
C27 H27A 0.9500 . ?
C28 C30 1.5057(17) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1 C31 1.1407(15) . ?
O2 C32 1.1408(15) . ?
O1S C4S 1.421(2) . ?
O1S C1S 1.4224(18) . ?
C1S C2S 1.524(2) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.521(3) . ?
C2S C3* 1.588(9) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S H2SC 0.9900 . ?
C2S H2SD 0.9900 . ?
C3S C4S 1.513(3) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3* C4S 1.471(9) . ?
C3* H3SC 0.9900 . ?
C3* H3SD 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S H4SC 0.9900 . ?
C4S H4SD 0.9900 . ?
O2S C8S 1.4127(18) . ?
O2S C5S 1.419(2) . ?
C5S C6S 1.524(2) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7* 1.495(9) . ?
C6S C7S 1.552(3) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S H6SC 0.9900 . ?
C6S H6SD 0.9900 . ?
C7S C8S 1.501(2) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7* C8S 1.523(8) . ?
C7* H7*A 0.9900 . ?
C7* H7*B 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S H8SC 0.9900 . ?
C8S H8SD 0.9900 . ?

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
C32 Ni1 C31 104.98(6) . . ?
C32 Ni1 P1 117.84(4) . . ?
C31 Ni1 P1 106.63(4) . . ?
C32 Ni1 P1 105.60(4) . 2_666 ?
C31 Ni1 P1 112.59(4) . 2_666 ?
P1 Ni1 P1 109.289(10) . 2_666 ?
C32 Ni1 Ni1 129.27(4) . 2_666 ?
C31 Ni1 Ni1 125.48(4) . 2_666 ?
P1 Ni1 Ni1 55.928(9) . 2_666 ?
P1 Ni1 Ni1 53.360(9) 2_666 2_666 ?
N2 P1 N1 90.44(4) . . ?
N2 P1 Ni1 122.28(3) . . ?
N1 P1 Ni1 133.22(3) . . ?
N2 P1 Ni1 124.65(3) . 2_666 ?
N1 P1 Ni1 119.87(3) . 2_666 ?
Ni1 P1 Ni1 70.711(10) . 2_666 ?
C1 N1 C15 124.96(8) . . ?
C1 N1 P1 112.69(7) . . ?
C15 N1 P1 119.85(7) . . ?
C2 N2 C23 119.32(8) . . ?
C2 N2 P1 111.44(7) . . ?
C23 N2 P1 120.63(7) . . ?
C2 C1 N1 111.31(9) . . ?
C2 C1 C14 121.27(9) . . ?
N1 C1 C14 127.33(9) . . ?
C1 C2 N2 112.83(9) . . ?
C1 C2 C3 122.26(9) . . ?
N2 C2 C3 124.89(9) . . ?
C4 C3 C8 119.16(9) . . ?
C4 C3 C2 122.78(9) . . ?
C8 C3 C2 117.97(9) . . ?
C5 C4 C3 120.92(10) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C6 120.16(11) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C7 C6 C5 119.95(10) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 121.56(10) . . ?
C6 C7 H7A 119.2 . . ?
C8 C7 H7A 119.2 . . ?
C7 C8 C3 118.22(10) . . ?
C7 C8 C9 121.91(10) . . ?
C3 C8 C9 119.84(9) . . ?
C10 C9 C14 118.28(10) . . ?
C10 C9 C8 120.77(10) . . ?
C14 C9 C8 120.96(9) . . ?
C11 C10 C9 121.75(10) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C10 C11 C12 119.69(10) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C13 C12 C11 120.36(11) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 121.18(10) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C13 C14 C9 118.64(9) . . ?
C13 C14 C1 123.92(9) . . ?
C9 C14 C1 117.36(9) . . ?
C16 C15 C20 122.33(10) . . ?
C16 C15 N1 119.30(10) . . ?
C20 C15 N1 118.33(10) . . ?
C17 C16 C15 117.35(12) . . ?
C17 C16 C21 120.84(12) . . ?
C15 C16 C21 121.72(11) . . ?
C18 C17 C16 121.31(13) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C19 C18 C17 120.36(12) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 120.55(13) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C19 C20 C15 118.05(12) . . ?
C19 C20 C22 120.32(11) . . ?
C15 C20 C22 121.35(10) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 121.47(10) . . ?
C28 C23 N2 119.08(9) . . ?
C24 C23 N2 119.43(10) . . ?
C25 C24 C23 118.47(11) . . ?
C25 C24 C29 119.92(10) . . ?
C23 C24 C29 121.61(10) . . ?
C26 C25 C24 120.73(11) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C27 C26 C25 119.98(11) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 121.37(12) . . ?
C26 C27 H27A 119.3 . . ?
C28 C27 H27A 119.3 . . ?
C27 C28 C23 117.96(11) . . ?
C27 C28 C30 119.95(11) . . ?
C23 C28 C30 122.08(10) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 Ni1 168.50(11) . . ?
O2 C32 Ni1 171.67(12) . . ?
C4S O1S C1S 105.73(12) . . ?
O1S C1S C2S 106.36(11) . . ?
O1S C1S H1SA 110.5 . . ?
C2S C1S H1SA 110.5 . . ?
O1S C1S H1SB 110.5 . . ?
C2S C1S H1SB 110.5 . . ?
H1SA C1S H1SB 108.6 . . ?
C3S C2S C1S 104.41(13) . . ?
C1S C2S C3* 99.8(4) . . ?
C3S C2S H2SA 110.9 . . ?
C1S C2S H2SA 110.9 . . ?
C3S C2S H2SB 110.9 . . ?
C1S C2S H2SB 110.9 . . ?
H2SA C2S H2SB 108.9 . . ?
C1S C2S H2SC 111.8 . . ?
C3* C2S H2SC 111.8 . . ?
C1S C2S H2SD 111.8 . . ?
C3* C2S H2SD 111.8 . . ?
H2SC C2S H2SD 109.5 . . ?
C4S C3S C2S 103.51(15) . . ?
C4S C3S H3SA 111.1 . . ?
C2S C3S H3SA 111.1 . . ?
C4S C3S H3SB 111.1 . . ?
C2S C3S H3SB 111.1 . . ?
H3SA C3S H3SB 109.0 . . ?
C4S C3* C2S 102.3(6) . . ?
C4S C3* H3SC 111.3 . . ?
C2S C3* H3SC 111.3 . . ?
C4S C3* H3SD 111.3 . . ?
C2S C3* H3SD 111.3 . . ?
H3SC C3* H3SD 109.2 . . ?
O1S C4S C3* 111.9(4) . . ?
O1S C4S C3S 105.19(14) . . ?
O1S C4S H4SA 110.7 . . ?
C3S C4S H4SA 110.7 . . ?
O1S C4S H4SB 110.7 . . ?
C3S C4S H4SB 110.7 . . ?
H4SA C4S H4SB 108.8 . . ?
O1S C4S H4SC 109.2 . . ?
C3* C4S H4SC 109.2 . . ?
O1S C4S H4SD 109.2 . . ?
C3* C4S H4SD 109.2 . . ?
H4SC C4S H4SD 107.9 . . ?
C8S O2S C5S 106.53(12) . . ?
O2S C5S C6S 107.03(13) . . ?
O2S C5S H5SA 110.3 . . ?
C6S C5S H5SA 110.3 . . ?
O2S C5S H5SB 110.3 . . ?
C6S C5S H5SB 110.3 . . ?
H5SA C5S H5SB 108.6 . . ?
C7* C6S C5S 98.3(4) . . ?
C5S C6S C7S 103.24(13) . . ?
C5S C6S H6SA 111.1 . . ?
C7S C6S H6SA 111.1 . . ?
C5S C6S H6SB 111.1 . . ?
C7S C6S H6SB 111.1 . . ?
H6SA C6S H6SB 109.1 . . ?
C7* C6S H6SC 112.1 . . ?
C5S C6S H6SC 112.1 . . ?
C7* C6S H6SD 112.1 . . ?
C5S C6S H6SD 112.1 . . ?
H6SC C6S H6SD 109.8 . . ?
C8S C7S C6S 101.68(14) . . ?
C8S C7S H7SA 111.4 . . ?
C6S C7S H7SA 111.4 . . ?
C8S C7S H7SB 111.4 . . ?
C6S C7S H7SB 111.4 . . ?
H7SA C7S H7SB 109.3 . . ?
C6S C7* C8S 103.3(6) . . ?
C6S C7* H7*A 111.1 . . ?
C8S C7* H7*A 111.1 . . ?
C6S C7* H7*B 111.1 . . ?
C8S C7* H7*B 111.1 . . ?
H7*A C7* H7*B 109.1 . . ?
O2S C8S C7S 104.32(13) . . ?
O2S C8S C7* 107.7(4) . . ?
O2S C8S H8SA 110.9 . . ?
C7S C8S H8SA 110.9 . . ?
O2S C8S H8SB 110.9 . . ?
C7S C8S H8SB 110.9 . . ?
H8SA C8S H8SB 108.9 . . ?
O2S C8S H8SC 110.2 . . ?
C7* C8S H8SC 110.2 . . ?
O2S C8S H8SD 110.2 . . ?
C7* C8S H8SD 110.2 . . ?
H8SC C8S H8SD 108.5 . . ?

_refine_diff_density_max         0.733
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.073



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_coco4mgbr
_database_code_depnum_ccdc_archive 'CCDC 2047586'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H40 Br Mg O5, C4 O4 Co, C4 H8 O'
_chemical_formula_sum            'C28 H48 Br Co Mg O10'
_chemical_formula_weight         707.81

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'
O O 0.0106 0.0060 '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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.9480(2)
_cell_length_b                   23.6942(3)
_cell_length_c                   10.69920(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.5980(10)
_cell_angle_gamma                90
_cell_volume                     3275.96(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16039
_cell_measurement_theta_min      3.4490
_cell_measurement_theta_max      31.8090

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.530
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    1.813
_shelx_estimated_absorpt_T_min   0.332
_shelx_estimated_absorpt_T_max   0.595
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.219
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis PRO 1.171.38.46. Numerical absorption correction based on gaussian
integration over a multifaceted crystal model. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46071
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.023
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9565
_reflns_number_gt                9233
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO'
_computing_cell_refinement       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_structure_solution    SHELXT-2014/4
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    Mercury
_computing_publication_material  Mercury
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+3.1500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.496(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9565
_refine_ls_number_parameters     371
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.50258(4) 0.70770(2) 0.15889(4) 0.02077(11) Uani 1 1 d . . . . .
O1 O 0.3169(2) 0.76958(14) 0.2182(3) 0.0372(7) Uani 1 1 d . . . . .
C1 C 0.3907(3) 0.74620(17) 0.1932(4) 0.0265(7) Uani 1 1 d . . . . .
O2 O 0.6466(3) 0.77526(16) 0.0209(3) 0.0390(7) Uani 1 1 d . . . . .
C2 C 0.5884(3) 0.74831(18) 0.0749(4) 0.0270(7) Uani 1 1 d . . . . .
O3 O 0.6049(3) 0.67599(16) 0.3993(3) 0.0408(8) Uani 1 1 d . . . . .
C3 C 0.5653(3) 0.68786(17) 0.3031(4) 0.0276(7) Uani 1 1 d . . . . .
O4 O 0.4342(3) 0.60853(14) 0.0138(3) 0.0370(7) Uani 1 1 d . . . . .
C4 C 0.4623(3) 0.64749(17) 0.0701(4) 0.0257(7) Uani 1 1 d . . . . .
Mg1 Mg 0.50155(9) 0.88757(5) 0.63375(10) 0.0159(2) Uani 1 1 d . . . . .
Br1 Br 0.51780(3) 0.99594(2) 0.62337(4) 0.02766(9) Uani 1 1 d . . . . .
O5 O 0.48597(18) 0.79744(10) 0.6426(2) 0.0184(4) Uani 1 1 d . . . . .
C5 C 0.5529(3) 0.75797(17) 0.7155(4) 0.0289(8) Uani 1 1 d . . . . .
H5A H 0.581668 0.775859 0.793802 0.035 Uiso 1 1 calc R U . . .
H5B H 0.610822 0.745160 0.666403 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4835(4) 0.70945(16) 0.7439(4) 0.0325(9) Uani 1 1 d . . . . .
H6A H 0.441586 0.718015 0.815762 0.039 Uiso 1 1 calc R U . . .
H6B H 0.523761 0.674532 0.761678 0.039 Uiso 1 1 calc R U . . .
C7 C 0.4161(3) 0.70429(15) 0.6230(3) 0.0236(7) Uani 1 1 d . . . . .
H7A H 0.349673 0.685421 0.637463 0.028 Uiso 1 1 calc R U . . .
H7B H 0.451920 0.683038 0.558852 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3992(3) 0.76573(15) 0.5842(3) 0.0214(6) Uani 1 1 d . . . . .
H8A H 0.397509 0.769427 0.491968 0.026 Uiso 1 1 calc R U . . .
H8B H 0.332927 0.779875 0.613476 0.026 Uiso 1 1 calc R U . . .
O6 O 0.40248(19) 0.89085(10) 0.7847(2) 0.0184(4) Uani 1 1 d . . . . .
C9 C 0.3567(3) 0.94264(15) 0.8323(3) 0.0226(6) Uani 1 1 d . . . . .
H9A H 0.314154 0.961908 0.765002 0.027 Uiso 1 1 calc R U . . .
H9B H 0.411457 0.968866 0.865002 0.027 Uiso 1 1 calc R U . . .
C10 C 0.2907(3) 0.92407(19) 0.9352(4) 0.0335(9) Uani 1 1 d . . . . .
H10A H 0.219676 0.914731 0.902072 0.040 Uiso 1 1 calc R U . . .
H10B H 0.287214 0.953635 1.000218 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3467(4) 0.87207(19) 0.9869(4) 0.0322(8) Uani 1 1 d . . . . .
H11A H 0.299528 0.847042 1.030630 0.039 Uiso 1 1 calc R U . . .
H11B H 0.406217 0.882368 1.044988 0.039 Uiso 1 1 calc R U . . .
C12 C 0.3822(3) 0.84451(15) 0.8686(3) 0.0228(6) Uani 1 1 d . . . . .
H12A H 0.445755 0.822024 0.887474 0.027 Uiso 1 1 calc R U . . .
H12B H 0.327711 0.819413 0.830811 0.027 Uiso 1 1 calc R U . . .
O7 O 0.62699(18) 0.88225(11) 0.7653(2) 0.0186(4) Uani 1 1 d . . . . .
C13 C 0.6255(3) 0.90980(17) 0.8878(3) 0.0229(7) Uani 1 1 d . . . . .
H13A H 0.592234 0.885139 0.948174 0.027 Uiso 1 1 calc R U . . .
H13B H 0.587000 0.945868 0.880748 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7384(3) 0.9203(2) 0.9301(4) 0.0347(9) Uani 1 1 d . . . . .
H14A H 0.759572 0.959194 0.909692 0.042 Uiso 1 1 calc R U . . .
H14B H 0.750686 0.914029 1.021266 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7959(3) 0.87720(19) 0.8561(3) 0.0264(7) Uani 1 1 d . . . . .
H15A H 0.868225 0.889079 0.846003 0.032 Uiso 1 1 calc R U . . .
H15B H 0.795875 0.839609 0.896428 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7335(3) 0.87691(17) 0.7323(3) 0.0224(6) Uani 1 1 d . . . . .
H16A H 0.753263 0.908942 0.679394 0.027 Uiso 1 1 calc R U . . .
H16B H 0.743950 0.841241 0.686616 0.027 Uiso 1 1 calc R U . . .
O8 O 0.60073(19) 0.87436(12) 0.4851(2) 0.0219(5) Uani 1 1 d . . . . .
C17 C 0.6529(3) 0.9172(2) 0.4152(4) 0.0332(9) Uani 1 1 d . . . . .
H17A H 0.712211 0.933492 0.465890 0.040 Uiso 1 1 calc R U . . .
H17B H 0.604738 0.947961 0.388187 0.040 Uiso 1 1 calc R U . . .
C18 C 0.6898(5) 0.8845(3) 0.3013(5) 0.0555(17) Uani 1 1 d . . . . .
H18A H 0.635460 0.883944 0.232002 0.067 Uiso 1 1 calc R U . . .
H18B H 0.753214 0.901719 0.270842 0.067 Uiso 1 1 calc R U . . .
C19 C 0.7118(4) 0.8247(2) 0.3510(5) 0.0432(11) Uani 1 1 d . . . . .
H19A H 0.708231 0.796298 0.282979 0.052 Uiso 1 1 calc R U . . .
H19B H 0.779837 0.822162 0.398440 0.052 Uiso 1 1 calc R U . . .
C20 C 0.6246(3) 0.8187(2) 0.4341(4) 0.0356(10) Uani 1 1 d . . . . .
H20A H 0.563036 0.803413 0.385992 0.043 Uiso 1 1 calc R U . . .
H20B H 0.643929 0.792229 0.503255 0.043 Uiso 1 1 calc R U . . .
O9 O 0.37316(18) 0.88595(11) 0.5045(2) 0.0197(5) Uani 1 1 d . . . . .
C21 C 0.2664(3) 0.89407(19) 0.5338(3) 0.0265(7) Uani 1 1 d . . . . .
H21A H 0.253840 0.933717 0.557861 0.032 Uiso 1 1 calc R U . . .
H21B H 0.248297 0.869002 0.603193 0.032 Uiso 1 1 calc R U . . .
C22 C 0.2047(3) 0.87910(19) 0.4144(4) 0.0276(7) Uani 1 1 d . . . . .
H22A H 0.134996 0.896448 0.411240 0.033 Uiso 1 1 calc R U . . .
H22B H 0.197602 0.837711 0.404457 0.033 Uiso 1 1 calc R U . . .
C23 C 0.2709(3) 0.90425(18) 0.3154(4) 0.0269(7) Uani 1 1 d . . . . .
H23A H 0.259131 0.884328 0.234409 0.032 Uiso 1 1 calc R U . . .
H23B H 0.255730 0.944881 0.302797 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3810(3) 0.89535(16) 0.3702(3) 0.0222(6) Uani 1 1 d . . . . .
H24A H 0.412709 0.862255 0.331108 0.027 Uiso 1 1 calc R U . . .
H24B H 0.423957 0.929013 0.355756 0.027 Uiso 1 1 calc R U . . .
O1S O 0.5918(6) 0.50579(19) 0.6276(5) 0.0758(18) Uani 1 1 d . . . . .
C1S C 0.5422(6) 0.4850(2) 0.7461(6) 0.0556(16) Uani 1 1 d . . . . .
H1SA H 0.534234 0.443426 0.744159 0.067 Uiso 1 1 calc R U . . .
H1SB H 0.585706 0.495465 0.821945 0.067 Uiso 1 1 calc R U . . .
C2S C 0.4381(6) 0.5132(3) 0.7464(7) 0.068(2) Uani 1 1 d . . . . .
H2SA H 0.384954 0.490612 0.698383 0.081 Uiso 1 1 calc R U . . .
H2SB H 0.416882 0.517750 0.833167 0.081 Uiso 1 1 calc R U . . .
C3S C 0.4503(4) 0.5677(2) 0.6882(5) 0.0382(10) Uani 1 1 d . . . . .
H3SA H 0.473643 0.596352 0.751268 0.046 Uiso 1 1 calc R U . . .
H3SB H 0.384359 0.580442 0.645540 0.046 Uiso 1 1 calc R U . . .
C4S C 0.5300(7) 0.5586(3) 0.5966(6) 0.0646(19) Uani 1 1 d . . . . .
H4SA H 0.577104 0.591558 0.597454 0.077 Uiso 1 1 calc R U . . .
H4SB H 0.496026 0.555259 0.511431 0.077 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C2 1.759(4) . ?
Co1 C3 1.762(4) . ?
Co1 C1 1.770(4) . ?
Co1 C4 1.774(4) . ?
O1 C1 1.150(5) . ?
O2 C2 1.168(5) . ?
O3 C3 1.156(5) . ?
O4 C4 1.149(5) . ?
Mg1 O7 2.085(3) . ?
Mg1 O9 2.095(3) . ?
Mg1 O6 2.126(2) . ?
Mg1 O8 2.129(2) . ?
Mg1 O5 2.148(3) . ?
Mg1 Br1 2.5794(12) . ?
O5 C8 1.459(4) . ?
O5 C5 1.466(4) . ?
C5 C6 1.502(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.519(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.526(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O6 C12 1.453(4) . ?
O6 C9 1.468(4) . ?
C9 C10 1.502(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.516(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.520(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O7 C16 1.451(4) . ?
O7 C13 1.465(4) . ?
C13 C14 1.523(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.516(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.507(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O8 C17 1.453(5) . ?
O8 C20 1.467(5) . ?
C17 C18 1.546(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.534(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.487(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O9 C21 1.450(4) . ?
O9 C24 1.463(4) . ?
C21 C22 1.507(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.525(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O1S C4S 1.512(9) . ?
O1S C1S 1.538(8) . ?
C1S C2S 1.506(12) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.447(8) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.482(8) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?

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
C2 Co1 C3 108.79(18) . . ?
C2 Co1 C1 112.08(18) . . ?
C3 Co1 C1 107.10(18) . . ?
C2 Co1 C4 109.89(18) . . ?
C3 Co1 C4 110.98(19) . . ?
C1 Co1 C4 107.98(17) . . ?
O1 C1 Co1 177.5(4) . . ?
O2 C2 Co1 178.8(4) . . ?
O3 C3 Co1 178.1(4) . . ?
O4 C4 Co1 178.5(4) . . ?
O7 Mg1 O9 175.32(11) . . ?
O7 Mg1 O6 88.34(10) . . ?
O9 Mg1 O6 90.61(10) . . ?
O7 Mg1 O8 90.83(10) . . ?
O9 Mg1 O8 89.71(10) . . ?
O6 Mg1 O8 173.63(12) . . ?
O7 Mg1 O5 88.93(10) . . ?
O9 Mg1 O5 86.46(10) . . ?
O6 Mg1 O5 86.55(10) . . ?
O8 Mg1 O5 87.11(11) . . ?
O7 Mg1 Br1 91.55(8) . . ?
O9 Mg1 Br1 93.06(8) . . ?
O6 Mg1 Br1 92.92(8) . . ?
O8 Mg1 Br1 93.42(9) . . ?
O5 Mg1 Br1 179.28(8) . . ?
C8 O5 C5 108.2(3) . . ?
C8 O5 Mg1 124.40(19) . . ?
C5 O5 Mg1 127.1(2) . . ?
O5 C5 C6 104.7(3) . . ?
O5 C5 H5A 110.8 . . ?
C6 C5 H5A 110.8 . . ?
O5 C5 H5B 110.8 . . ?
C6 C5 H5B 110.8 . . ?
H5A C5 H5B 108.9 . . ?
C5 C6 C7 102.1(3) . . ?
C5 C6 H6A 111.4 . . ?
C7 C6 H6A 111.4 . . ?
C5 C6 H6B 111.4 . . ?
C7 C6 H6B 111.4 . . ?
H6A C6 H6B 109.2 . . ?
C6 C7 C8 102.7(3) . . ?
C6 C7 H7A 111.2 . . ?
C8 C7 H7A 111.2 . . ?
C6 C7 H7B 111.2 . . ?
C8 C7 H7B 111.2 . . ?
H7A C7 H7B 109.1 . . ?
O5 C8 C7 106.3(3) . . ?
O5 C8 H8A 110.5 . . ?
C7 C8 H8A 110.5 . . ?
O5 C8 H8B 110.5 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
C12 O6 C9 109.0(3) . . ?
C12 O6 Mg1 125.7(2) . . ?
C9 O6 Mg1 124.8(2) . . ?
O6 C9 C10 105.7(3) . . ?
O6 C9 H9A 110.6 . . ?
C10 C9 H9A 110.6 . . ?
O6 C9 H9B 110.6 . . ?
C10 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
C9 C10 C11 103.0(3) . . ?
C9 C10 H10A 111.2 . . ?
C11 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
C11 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C10 C11 C12 102.1(3) . . ?
C10 C11 H11A 111.4 . . ?
C12 C11 H11A 111.4 . . ?
C10 C11 H11B 111.4 . . ?
C12 C11 H11B 111.4 . . ?
H11A C11 H11B 109.2 . . ?
O6 C12 C11 105.4(3) . . ?
O6 C12 H12A 110.7 . . ?
C11 C12 H12A 110.7 . . ?
O6 C12 H12B 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C16 O7 C13 108.8(3) . . ?
C16 O7 Mg1 123.60(19) . . ?
C13 O7 Mg1 121.6(2) . . ?
O7 C13 C14 105.8(3) . . ?
O7 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
O7 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C15 C14 C13 103.2(3) . . ?
C15 C14 H14A 111.1 . . ?
C13 C14 H14A 111.1 . . ?
C15 C14 H14B 111.1 . . ?
C13 C14 H14B 111.1 . . ?
H14A C14 H14B 109.1 . . ?
C16 C15 C14 102.0(3) . . ?
C16 C15 H15A 111.4 . . ?
C14 C15 H15A 111.4 . . ?
C16 C15 H15B 111.4 . . ?
C14 C15 H15B 111.4 . . ?
H15A C15 H15B 109.2 . . ?
O7 C16 C15 104.6(3) . . ?
O7 C16 H16A 110.8 . . ?
C15 C16 H16A 110.8 . . ?
O7 C16 H16B 110.8 . . ?
C15 C16 H16B 110.8 . . ?
H16A C16 H16B 108.9 . . ?
C17 O8 C20 108.7(3) . . ?
C17 O8 Mg1 127.1(3) . . ?
C20 O8 Mg1 124.1(2) . . ?
O8 C17 C18 103.4(4) . . ?
O8 C17 H17A 111.1 . . ?
C18 C17 H17A 111.1 . . ?
O8 C17 H17B 111.1 . . ?
C18 C17 H17B 111.1 . . ?
H17A C17 H17B 109.0 . . ?
C19 C18 C17 104.5(4) . . ?
C19 C18 H18A 110.9 . . ?
C17 C18 H18A 110.9 . . ?
C19 C18 H18B 110.9 . . ?
C17 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
C20 C19 C18 99.4(4) . . ?
C20 C19 H19A 111.9 . . ?
C18 C19 H19A 111.9 . . ?
C20 C19 H19B 111.9 . . ?
C18 C19 H19B 111.9 . . ?
H19A C19 H19B 109.6 . . ?
O8 C20 C19 108.8(4) . . ?
O8 C20 H20A 109.9 . . ?
C19 C20 H20A 109.9 . . ?
O8 C20 H20B 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C21 O9 C24 108.6(3) . . ?
C21 O9 Mg1 125.6(2) . . ?
C24 O9 Mg1 123.0(2) . . ?
O9 C21 C22 104.3(3) . . ?
O9 C21 H21A 110.9 . . ?
C22 C21 H21A 110.9 . . ?
O9 C21 H21B 110.9 . . ?
C22 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
C21 C22 C23 101.9(3) . . ?
C21 C22 H22A 111.4 . . ?
C23 C22 H22A 111.4 . . ?
C21 C22 H22B 111.4 . . ?
C23 C22 H22B 111.4 . . ?
H22A C22 H22B 109.3 . . ?
C24 C23 C22 103.4(3) . . ?
C24 C23 H23A 111.1 . . ?
C22 C23 H23A 111.1 . . ?
C24 C23 H23B 111.1 . . ?
C22 C23 H23B 111.1 . . ?
H23A C23 H23B 109.0 . . ?
O9 C24 C23 106.2(3) . . ?
O9 C24 H24A 110.5 . . ?
C23 C24 H24A 110.5 . . ?
O9 C24 H24B 110.5 . . ?
C23 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
C4S O1S C1S 101.8(5) . . ?
C2S C1S O1S 106.2(5) . . ?
C2S C1S H1SA 110.5 . . ?
O1S C1S H1SA 110.5 . . ?
C2S C1S H1SB 110.5 . . ?
O1S C1S H1SB 110.5 . . ?
H1SA C1S H1SB 108.7 . . ?
C3S C2S C1S 105.9(5) . . ?
C3S C2S H2SA 110.6 . . ?
C1S C2S H2SA 110.6 . . ?
C3S C2S H2SB 110.6 . . ?
C1S C2S H2SB 110.6 . . ?
H2SA C2S H2SB 108.7 . . ?
C2S C3S C4S 104.7(5) . . ?
C2S C3S H3SA 110.8 . . ?
C4S C3S H3SA 110.8 . . ?
C2S C3S H3SB 110.8 . . ?
C4S C3S H3SB 110.8 . . ?
H3SA C3S H3SB 108.9 . . ?
C3S C4S O1S 110.9(5) . . ?
C3S C4S H4SA 109.5 . . ?
O1S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
O1S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 108.1 . . ?

_refine_diff_density_max         1.159
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.070



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_coco3dzp
_database_code_depnum_ccdc_archive 'CCDC 2047584'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H42 Co N2 O3 P'
_chemical_formula_sum            'C41 H42 Co N2 O3 P'
_chemical_formula_weight         700.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   14.1235(2)
_cell_length_b                   12.3282(2)
_cell_length_c                   21.0680(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.3690(10)
_cell_angle_gamma                90
_cell_volume                     3667.26(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14051
_cell_measurement_theta_min      3.0340
_cell_measurement_theta_max      30.9540

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.551
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis Pro 1.171.38.46. Numerical absorption correction based on gaussian
integration over a multifaceted crystal model. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52679
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.902
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9476
_reflns_number_gt                7604
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis Pro'
_computing_cell_refinement       'CrysAlis Pro'
_computing_data_reduction        'CrysAlis Pro'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2017/1
_computing_molecular_graphics    Mercury
_computing_publication_material  Mercury
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+1.3500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9476
_refine_ls_number_parameters     441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.27760(2) 0.76017(2) 0.26126(2) 0.01473(6) Uani 1 1 d . . . . .
P1 P 0.26764(3) 0.59865(3) 0.26187(2) 0.01220(8) Uani 1 1 d . . . . .
N1 N 0.28182(8) 0.50331(9) 0.31779(5) 0.0115(2) Uani 1 1 d . . . . .
N2 N 0.24892(8) 0.50225(10) 0.20741(5) 0.0119(2) Uani 1 1 d . . . . .
C1 C 0.27409(9) 0.39645(11) 0.29529(6) 0.0116(3) Uani 1 1 d . . . . .
C2 C 0.25475(9) 0.39573(11) 0.23069(6) 0.0119(3) Uani 1 1 d . . . . .
C3 C 0.24441(10) 0.29625(12) 0.19539(7) 0.0134(3) Uani 1 1 d . . . . .
C4 C 0.22579(11) 0.29197(12) 0.12906(7) 0.0169(3) Uani 1 1 d . . . . .
H4A H 0.219579 0.357562 0.105668 0.020 Uiso 1 1 calc R U . . .
C5 C 0.21656(11) 0.19421(13) 0.09804(7) 0.0193(3) Uani 1 1 d . . . . .
H5A H 0.203700 0.192699 0.053578 0.023 Uiso 1 1 calc R U . . .
C6 C 0.22604(11) 0.09753(12) 0.13170(7) 0.0195(3) Uani 1 1 d . . . . .
H6A H 0.220094 0.030105 0.110146 0.023 Uiso 1 1 calc R U . . .
C7 C 0.24400(10) 0.09948(12) 0.19607(7) 0.0178(3) Uani 1 1 d . . . . .
H7A H 0.250329 0.032816 0.218391 0.021 Uiso 1 1 calc R U . . .
C8 C 0.25330(10) 0.19785(12) 0.22993(7) 0.0140(3) Uani 1 1 d . . . . .
C9 C 0.27139(10) 0.19877(12) 0.29848(7) 0.0137(3) Uani 1 1 d . . . . .
C10 C 0.27623(11) 0.10137(12) 0.33378(7) 0.0191(3) Uani 1 1 d . . . . .
H10A H 0.268166 0.034166 0.312260 0.023 Uiso 1 1 calc R U . . .
C11 C 0.29230(11) 0.10117(13) 0.39840(8) 0.0211(3) Uani 1 1 d . . . . .
H11A H 0.293576 0.034596 0.421109 0.025 Uiso 1 1 calc R U . . .
C12 C 0.30671(11) 0.19887(13) 0.43055(7) 0.0192(3) Uani 1 1 d . . . . .
H12A H 0.319051 0.198675 0.475073 0.023 Uiso 1 1 calc R U . . .
C13 C 0.30311(10) 0.29556(12) 0.39796(7) 0.0160(3) Uani 1 1 d . . . . .
H13A H 0.313987 0.361609 0.420187 0.019 Uiso 1 1 calc R U . . .
C14 C 0.28342(10) 0.29797(12) 0.33172(7) 0.0132(3) Uani 1 1 d . . . . .
C15 C 0.28313(10) 0.54004(11) 0.38319(6) 0.0130(3) Uani 1 1 d . . . . .
C16 C 0.36763(10) 0.58220(12) 0.40890(7) 0.0149(3) Uani 1 1 d . . . . .
C17 C 0.36511(11) 0.62231(13) 0.47057(7) 0.0204(3) Uani 1 1 d . . . . .
H17A H 0.421012 0.652101 0.489517 0.025 Uiso 1 1 calc R U . . .
C18 C 0.28290(12) 0.61967(13) 0.50481(7) 0.0230(3) Uani 1 1 d . . . . .
H18A H 0.283159 0.646472 0.547086 0.028 Uiso 1 1 calc R U . . .
C19 C 0.20044(11) 0.57835(13) 0.47798(7) 0.0206(3) Uani 1 1 d . . . . .
H19A H 0.144420 0.577228 0.502047 0.025 Uiso 1 1 calc R U . . .
C20 C 0.19808(10) 0.53813(12) 0.41595(7) 0.0164(3) Uani 1 1 d . . . . .
C21 C 0.45935(10) 0.58287(12) 0.37256(7) 0.0184(3) Uani 1 1 d . . . . .
H21A H 0.442144 0.582906 0.326245 0.022 Uiso 1 1 calc R U . . .
C22 C 0.51611(13) 0.48046(16) 0.38632(10) 0.0363(5) Uani 1 1 d . . . . .
H22A H 0.478287 0.416817 0.374114 0.054 Uiso 1 1 calc R U . . .
H22B H 0.532290 0.476882 0.431766 0.054 Uiso 1 1 calc R U . . .
H22C H 0.574341 0.481629 0.361955 0.054 Uiso 1 1 calc R U . . .
C23 C 0.51901(13) 0.68357(15) 0.38599(10) 0.0353(4) Uani 1 1 d . . . . .
H23A H 0.479277 0.748396 0.381391 0.053 Uiso 1 1 calc R U . . .
H23B H 0.570702 0.687111 0.355843 0.053 Uiso 1 1 calc R U . . .
H23C H 0.545449 0.680003 0.429372 0.053 Uiso 1 1 calc R U . . .
C24 C 0.10577(11) 0.49681(15) 0.38666(7) 0.0229(3) Uani 1 1 d . . . . .
H24A H 0.119722 0.467136 0.343711 0.027 Uiso 1 1 calc R U . . .
C25 C 0.03531(13) 0.59004(18) 0.37768(9) 0.0374(5) Uani 1 1 d . . . . .
H25A H 0.062998 0.646023 0.350809 0.056 Uiso 1 1 calc R U . . .
H25B H 0.020842 0.621202 0.419132 0.056 Uiso 1 1 calc R U . . .
H25C H -0.023071 0.562653 0.357355 0.056 Uiso 1 1 calc R U . . .
C26 C 0.06359(12) 0.40472(16) 0.42592(9) 0.0315(4) Uani 1 1 d . . . . .
H26A H 0.109100 0.344862 0.429235 0.047 Uiso 1 1 calc R U . . .
H26B H 0.004998 0.378967 0.405115 0.047 Uiso 1 1 calc R U . . .
H26C H 0.049717 0.431473 0.468503 0.047 Uiso 1 1 calc R U . . .
C27 C 0.21512(10) 0.53720(11) 0.14516(6) 0.0131(3) Uani 1 1 d . . . . .
C28 C 0.11720(10) 0.54435(13) 0.13412(7) 0.0178(3) Uani 1 1 d . . . . .
C29 C 0.08634(11) 0.57838(15) 0.07405(8) 0.0247(4) Uani 1 1 d . . . . .
H29A H 0.020351 0.582908 0.064602 0.030 Uiso 1 1 calc R U . . .
C30 C 0.15024(12) 0.60566(14) 0.02797(7) 0.0237(3) Uani 1 1 d . . . . .
H30A H 0.127851 0.627761 -0.012898 0.028 Uiso 1 1 calc R U . . .
C31 C 0.24647(11) 0.60095(13) 0.04106(7) 0.0188(3) Uani 1 1 d . . . . .
H31A H 0.289464 0.621375 0.009184 0.023 Uiso 1 1 calc R U . . .
C32 C 0.28168(10) 0.56687(11) 0.10000(7) 0.0140(3) Uani 1 1 d . . . . .
C33 C 0.04549(11) 0.51801(15) 0.18460(8) 0.0258(4) Uani 1 1 d . . . . .
H33A H 0.081398 0.498172 0.224406 0.031 Uiso 1 1 calc R U . . .
C34 C -0.01568(15) 0.4213(2) 0.16529(11) 0.0511(6) Uani 1 1 d . . . . .
H34A H 0.024920 0.358388 0.157637 0.077 Uiso 1 1 calc R U . . .
H34B H -0.052009 0.438781 0.126425 0.077 Uiso 1 1 calc R U . . .
H34C H -0.059316 0.404401 0.199392 0.077 Uiso 1 1 calc R U . . .
C35 C -0.01543(13) 0.6174(2) 0.19899(10) 0.0431(5) Uani 1 1 d . . . . .
H35A H 0.025531 0.677494 0.212862 0.065 Uiso 1 1 calc R U . . .
H35B H -0.059450 0.599619 0.232707 0.065 Uiso 1 1 calc R U . . .
H35C H -0.051329 0.638749 0.160615 0.065 Uiso 1 1 calc R U . . .
C36 C 0.38745(10) 0.56155(13) 0.11367(7) 0.0183(3) Uani 1 1 d . . . . .
H36A H 0.397233 0.549515 0.160301 0.022 Uiso 1 1 calc R U . . .
C37 C 0.43164(13) 0.46616(16) 0.07918(12) 0.0433(5) Uani 1 1 d . . . . .
H37A H 0.401195 0.398631 0.092321 0.065 Uiso 1 1 calc R U . . .
H37B H 0.499520 0.462819 0.089780 0.065 Uiso 1 1 calc R U . . .
H37C H 0.422636 0.475685 0.033247 0.065 Uiso 1 1 calc R U . . .
C38 C 0.43736(12) 0.66670(14) 0.09653(10) 0.0307(4) Uani 1 1 d . . . . .
H38A H 0.405095 0.728004 0.116238 0.046 Uiso 1 1 calc R U . . .
H38B H 0.435804 0.675784 0.050302 0.046 Uiso 1 1 calc R U . . .
H38C H 0.503303 0.663961 0.112011 0.046 Uiso 1 1 calc R U . . .
C39 C 0.24886(12) 0.80623(12) 0.33836(8) 0.0217(3) Uani 1 1 d . . . . .
C40 C 0.39692(13) 0.80270(16) 0.25127(9) 0.0322(4) Uani 1 1 d . . . . .
C41 C 0.20706(12) 0.80982(13) 0.19632(8) 0.0221(3) Uani 1 1 d . . . . .
O1 O 0.23340(10) 0.83330(10) 0.38905(6) 0.0330(3) Uani 1 1 d . . . . .
O2 O 0.47405(11) 0.82889(15) 0.24672(9) 0.0613(5) Uani 1 1 d . . . . .
O3 O 0.16267(10) 0.83916(10) 0.15342(6) 0.0347(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C39 1.7767(16) . ?
Co1 C41 1.7816(17) . ?
Co1 C40 1.7823(18) . ?
Co1 P1 1.9962(4) . ?
P1 N2 1.6686(12) . ?
P1 N1 1.6729(12) . ?
N1 C1 1.4034(17) . ?
N1 C15 1.4500(17) . ?
N2 C2 1.4035(18) . ?
N2 C27 1.4503(17) . ?
C1 C2 1.3818(19) . ?
C1 C14 1.4407(19) . ?
C2 C3 1.4399(19) . ?
C3 C4 1.417(2) . ?
C3 C8 1.419(2) . ?
C4 C5 1.376(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.392(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.374(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.412(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.461(2) . ?
C9 C10 1.413(2) . ?
C9 C14 1.418(2) . ?
C10 C11 1.375(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.394(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.376(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.417(2) . ?
C13 H13A 0.9500 . ?
C15 C16 1.399(2) . ?
C15 C20 1.3998(19) . ?
C16 C17 1.392(2) . ?
C16 C21 1.520(2) . ?
C17 C18 1.382(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.380(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.398(2) . ?
C19 H19A 0.9500 . ?
C20 C24 1.517(2) . ?
C21 C22 1.520(2) . ?
C21 C23 1.523(2) . ?
C21 H21A 1.0000 . ?
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 1.529(2) . ?
C24 C26 1.533(2) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.400(2) . ?
C27 C32 1.4019(19) . ?
C28 C29 1.393(2) . ?
C28 C33 1.521(2) . ?
C29 C30 1.383(2) . ?
C29 H29A 0.9500 . ?
C30 C31 1.382(2) . ?
C30 H30A 0.9500 . ?
C31 C32 1.392(2) . ?
C31 H31A 0.9500 . ?
C32 C36 1.516(2) . ?
C33 C34 1.522(3) . ?
C33 C35 1.532(3) . ?
C33 H33A 1.0000 . ?
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 C38 1.523(2) . ?
C36 C37 1.524(2) . ?
C36 H36A 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O1 1.1448(19) . ?
C40 O2 1.142(2) . ?
C41 O3 1.146(2) . ?

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
C39 Co1 C41 117.16(7) . . ?
C39 Co1 C40 104.55(8) . . ?
C41 Co1 C40 108.73(8) . . ?
C39 Co1 P1 107.18(5) . . ?
C41 Co1 P1 108.03(5) . . ?
C40 Co1 P1 111.17(6) . . ?
N2 P1 N1 89.89(6) . . ?
N2 P1 Co1 135.74(4) . . ?
N1 P1 Co1 134.27(5) . . ?
C1 N1 C15 127.82(11) . . ?
C1 N1 P1 114.50(9) . . ?
C15 N1 P1 116.64(9) . . ?
C2 N2 C27 127.53(12) . . ?
C2 N2 P1 114.78(9) . . ?
C27 N2 P1 116.97(9) . . ?
C2 C1 N1 110.53(12) . . ?
C2 C1 C14 122.19(13) . . ?
N1 C1 C14 127.28(12) . . ?
C1 C2 N2 110.29(12) . . ?
C1 C2 C3 121.96(13) . . ?
N2 C2 C3 127.74(12) . . ?
C4 C3 C8 119.09(13) . . ?
C4 C3 C2 123.73(13) . . ?
C8 C3 C2 117.18(13) . . ?
C5 C4 C3 120.97(14) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C6 120.08(14) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C7 C6 C5 120.09(14) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 121.78(14) . . ?
C6 C7 H7A 119.1 . . ?
C8 C7 H7A 119.1 . . ?
C7 C8 C3 117.99(13) . . ?
C7 C8 C9 121.22(13) . . ?
C3 C8 C9 120.79(13) . . ?
C10 C9 C14 118.00(13) . . ?
C10 C9 C8 121.26(13) . . ?
C14 C9 C8 120.74(13) . . ?
C11 C10 C9 121.83(14) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C10 C11 C12 119.88(14) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C13 C12 C11 120.18(14) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 120.91(14) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
C13 C14 C9 119.13(13) . . ?
C13 C14 C1 123.76(13) . . ?
C9 C14 C1 117.10(12) . . ?
C16 C15 C20 123.33(13) . . ?
C16 C15 N1 118.39(12) . . ?
C20 C15 N1 118.14(12) . . ?
C17 C16 C15 116.94(13) . . ?
C17 C16 C21 120.62(13) . . ?
C15 C16 C21 122.43(13) . . ?
C18 C17 C16 121.30(15) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C19 C18 C17 120.43(14) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 121.00(14) . . ?
C18 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
C19 C20 C15 116.97(14) . . ?
C19 C20 C24 120.03(13) . . ?
C15 C20 C24 122.99(13) . . ?
C22 C21 C16 110.57(13) . . ?
C22 C21 C23 110.78(14) . . ?
C16 C21 C23 112.66(13) . . ?
C22 C21 H21A 107.5 . . ?
C16 C21 H21A 107.5 . . ?
C23 C21 H21A 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C25 110.38(15) . . ?
C20 C24 C26 111.74(14) . . ?
C25 C24 C26 111.30(14) . . ?
C20 C24 H24A 107.7 . . ?
C25 C24 H24A 107.7 . . ?
C26 C24 H24A 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 123.14(13) . . ?
C28 C27 N2 118.13(12) . . ?
C32 C27 N2 118.66(12) . . ?
C29 C28 C27 117.15(13) . . ?
C29 C28 C33 120.02(14) . . ?
C27 C28 C33 122.82(13) . . ?
C30 C29 C28 121.05(15) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C31 C30 C29 120.34(14) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C30 C31 C32 121.31(14) . . ?
C30 C31 H31A 119.3 . . ?
C32 C31 H31A 119.3 . . ?
C31 C32 C27 116.96(13) . . ?
C31 C32 C36 120.79(13) . . ?
C27 C32 C36 122.24(13) . . ?
C28 C33 C34 111.31(15) . . ?
C28 C33 C35 110.74(15) . . ?
C34 C33 C35 111.22(16) . . ?
C28 C33 H33A 107.8 . . ?
C34 C33 H33A 107.8 . . ?
C35 C33 H33A 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C38 112.20(13) . . ?
C32 C36 C37 110.84(14) . . ?
C38 C36 C37 110.28(14) . . ?
C32 C36 H36A 107.8 . . ?
C38 C36 H36A 107.8 . . ?
C37 C36 H36A 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C39 Co1 177.12(15) . . ?
O2 C40 Co1 177.88(18) . . ?
O3 C41 Co1 177.87(15) . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.052



