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#$Date: 2023-07-12 01:00:09 +0300 (Wed, 12 Jul 2023) $
#$Revision: 285155 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131866.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131866
loop_
_publ_author_name
'Parr, Joseph'
'White, Andrew J. P.'
'Crimmin, Mark Richard'
_publ_section_title
;
 Calcium-Stabilised Transition Metal Bis(Formyl) Complexes: Structure and
 Bonding
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03009A
_journal_year                    2023
_chemical_formula_moiety         'C82 H114 Ca2 Co2 N4 O4, 2(C6 H14)'
_chemical_formula_sum            'C94 H142 Ca2 Co2 N4 O4'
_chemical_formula_weight         1590.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-26 deposited with the CCDC.	2023-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.9516(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.6568(4)
_cell_length_b                   13.2884(3)
_cell_length_c                   19.2033(4)
_cell_measurement_reflns_used    6460
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.6720
_cell_measurement_theta_min      4.0190
_cell_volume                     4505.06(17)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26645
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.863
_diffrn_reflns_theta_min         3.373
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.255
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'Light orange'
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0820P)²+0.4814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6565
_reflns_number_total             8902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03009a3.cif
_cod_data_source_block           2-Co
_cod_original_cell_volume        4505.07(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7131866
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.48907(3) 0.44585(4) 0.40977(2) 0.04506(13) Uani 1 1 d . . . . .
Co1 Co 0.64581(3) 0.74204(3) 0.46575(2) 0.05389(14) Uani 1 1 d . . . . .
N1 N 0.43134(12) 0.54556(15) 0.32395(11) 0.0476(5) Uani 1 1 d . . . . .
C1 C 0.46400(16) 0.58350(19) 0.26789(13) 0.0511(6) Uani 1 1 d . . . . .
C2 C 0.53393(16) 0.5522(2) 0.24208(14) 0.0541(6) Uani 1 1 d . . . . .
H2 H 0.553389 0.593932 0.206402 0.065 Uiso 1 1 calc R U . . .
C3 C 0.58034(15) 0.46974(19) 0.25984(13) 0.0507(6) Uani 1 1 d . . . . .
N3 N 0.57155(12) 0.41235(15) 0.31563(11) 0.0475(5) Uani 1 1 d . . . . .
C4 C 0.42452(19) 0.6663(2) 0.22620(16) 0.0665(8) Uani 1 1 d . . . . .
H4A H 0.370420 0.650766 0.221506 0.100 Uiso 1 1 calc R U . . .
H4B H 0.446747 0.670654 0.179875 0.100 Uiso 1 1 calc R U . . .
H4C H 0.430996 0.730725 0.250396 0.100 Uiso 1 1 calc R U . . .
C5 C 0.64358(18) 0.4499(2) 0.20894(15) 0.0629(7) Uani 1 1 d . . . . .
H5A H 0.686957 0.493154 0.220437 0.094 Uiso 1 1 calc R U . . .
H5B H 0.625565 0.464531 0.161473 0.094 Uiso 1 1 calc R U . . .
H5C H 0.659000 0.379167 0.212091 0.094 Uiso 1 1 calc R U . . .
C6 C 0.35455(15) 0.5744(2) 0.33852(13) 0.0512(6) Uani 1 1 d . . . . .
C7 C 0.29580(17) 0.5094(2) 0.31641(15) 0.0607(7) Uani 1 1 d . . . . .
C8 C 0.22147(18) 0.5353(3) 0.33232(19) 0.0744(9) Uani 1 1 d . . . . .
H8 H 0.181152 0.492977 0.316948 0.089 Uiso 1 1 calc R U . . .
C9 C 0.20531(18) 0.6205(3) 0.36971(19) 0.0762(9) Uani 1 1 d . . . . .
H9 H 0.154278 0.636911 0.379751 0.091 Uiso 1 1 calc R U . . .
C10 C 0.26313(17) 0.6820(3) 0.39253(17) 0.0674(8) Uani 1 1 d . . . . .
H10 H 0.251504 0.740276 0.418922 0.081 Uiso 1 1 calc R U . . .
C11 C 0.33905(16) 0.6605(2) 0.37769(14) 0.0548(6) Uani 1 1 d . . . . .
C12 C 0.3122(2) 0.4146(3) 0.27416(18) 0.0722(8) Uani 1 1 d . . . . .
H12 H 0.364852 0.392730 0.286591 0.087 Uiso 1 1 calc R U . . .
C13 C 0.2595(2) 0.3273(3) 0.2911(2) 0.0967(12) Uani 1 1 d . . . . .
H13A H 0.259619 0.316210 0.341586 0.145 Uiso 1 1 calc R U . . .
H13B H 0.277003 0.266207 0.267742 0.145 Uiso 1 1 calc R U . . .
H13C H 0.207925 0.343268 0.274950 0.145 Uiso 1 1 calc R U . . .
C14 C 0.3103(3) 0.4371(4) 0.1964(2) 0.1039(14) Uani 1 1 d . . . . .
H14A H 0.260523 0.464211 0.183086 0.156 Uiso 1 1 calc R U . . .
H14B H 0.319584 0.374977 0.170428 0.156 Uiso 1 1 calc R U . . .
H14C H 0.349583 0.486575 0.185746 0.156 Uiso 1 1 calc R U . . .
C15 C 0.40040(17) 0.7298(2) 0.40529(15) 0.0581(7) Uani 1 1 d . . . . .
H15 H 0.449255 0.709302 0.383813 0.070 Uiso 1 1 calc R U . . .
C16 C 0.3851(2) 0.8396(2) 0.3857(2) 0.0783(9) Uani 1 1 d . . . . .
H16A H 0.380322 0.845542 0.334928 0.117 Uiso 1 1 calc R U . . .
H16B H 0.427095 0.881702 0.402499 0.117 Uiso 1 1 calc R U . . .
H16C H 0.337914 0.861893 0.407061 0.117 Uiso 1 1 calc R U . . .
C17 C 0.40989(19) 0.7212(3) 0.48427(16) 0.0691(8) Uani 1 1 d . . . . .
H17A H 0.415690 0.650301 0.497260 0.104 Uiso 1 1 calc R U . . .
H17B H 0.365095 0.749120 0.506750 0.104 Uiso 1 1 calc R U . . .
H17C H 0.454958 0.758819 0.499485 0.104 Uiso 1 1 calc R U . . .
C18 C 0.61755(15) 0.32421(19) 0.32560(13) 0.0512(6) Uani 1 1 d . . . . .
C19 C 0.69117(16) 0.3313(2) 0.35501(15) 0.0579(7) Uani 1 1 d . . . . .
C20 C 0.7299(2) 0.2420(2) 0.37035(18) 0.0694(8) Uani 1 1 d . . . . .
H20 H 0.779009 0.245608 0.391138 0.083 Uiso 1 1 calc R U . . .
C21 C 0.6991(2) 0.1497(3) 0.35629(18) 0.0739(9) Uani 1 1 d . . . . .
H21 H 0.726559 0.090153 0.367198 0.089 Uiso 1 1 calc R U . . .
C22 C 0.6281(2) 0.1437(2) 0.32627(18) 0.0727(9) Uani 1 1 d . . . . .
H22 H 0.607100 0.079345 0.316168 0.087 Uiso 1 1 calc R U . . .
C23 C 0.58597(18) 0.2297(2) 0.31026(16) 0.0612(7) Uani 1 1 d . . . . .
C24 C 0.73035(17) 0.4315(2) 0.36963(17) 0.0655(7) Uani 1 1 d . . . . .
H24 H 0.695828 0.486442 0.352971 0.079 Uiso 1 1 calc R U . . .
C25 C 0.8045(2) 0.4398(3) 0.3293(2) 0.0862(11) Uani 1 1 d . . . . .
H25A H 0.826819 0.506491 0.337007 0.129 Uiso 1 1 calc R U . . .
H25B H 0.793952 0.430268 0.279497 0.129 Uiso 1 1 calc R U . . .
H25C H 0.839985 0.387980 0.345757 0.129 Uiso 1 1 calc R U . . .
C26 C 0.7458(2) 0.4479(3) 0.44740(19) 0.0778(9) Uani 1 1 d . . . . .
H26A H 0.698316 0.441836 0.472759 0.117 Uiso 1 1 calc R U . . .
H26B H 0.767164 0.515195 0.454790 0.117 Uiso 1 1 calc R U . . .
H26C H 0.781846 0.397144 0.464478 0.117 Uiso 1 1 calc R U . . .
C27 C 0.5085(2) 0.2216(2) 0.27485(19) 0.0729(9) Uani 1 1 d . . . . .
H27 H 0.478750 0.282282 0.288678 0.087 Uiso 1 1 calc R U . . .
C28 C 0.4630(3) 0.1280(3) 0.2975(3) 0.1044(14) Uani 1 1 d . . . . .
H28A H 0.487355 0.067097 0.279688 0.157 Uiso 1 1 calc R U . . .
H28B H 0.411191 0.132402 0.278601 0.157 Uiso 1 1 calc R U . . .
H28C H 0.461644 0.125047 0.348420 0.157 Uiso 1 1 calc R U . . .
C29 C 0.5158(3) 0.2246(4) 0.1953(2) 0.1051(14) Uani 1 1 d . . . . .
H29A H 0.544926 0.284141 0.182019 0.158 Uiso 1 1 calc R U . . .
H29B H 0.465194 0.227792 0.173629 0.158 Uiso 1 1 calc R U . . .
H29C H 0.541824 0.163830 0.179580 0.158 Uiso 1 1 calc R U . . .
C31 C 0.70740(18) 0.7729(2) 0.37498(16) 0.0605(7) Uani 1 1 d . . . . .
C32 C 0.75300(18) 0.7952(3) 0.43506(18) 0.0698(8) Uani 1 1 d . . . . .
C33 C 0.7148(2) 0.8704(2) 0.47384(18) 0.0705(9) Uani 1 1 d . . . . .
C34 C 0.6461(2) 0.8960(2) 0.43799(17) 0.0677(8) Uani 1 1 d . . . . .
C35 C 0.64116(19) 0.8362(2) 0.37702(16) 0.0619(7) Uani 1 1 d . . . . .
C36 C 0.7246(2) 0.7036(2) 0.31716(17) 0.0725(9) Uani 1 1 d . . . . .
H36A H 0.761468 0.653143 0.333240 0.109 Uiso 1 1 calc R U . . .
H36B H 0.745868 0.741773 0.278433 0.109 Uiso 1 1 calc R U . . .
H36C H 0.678046 0.669847 0.301479 0.109 Uiso 1 1 calc R U . . .
C37 C 0.8284(2) 0.7500(3) 0.4523(2) 0.0914(12) Uani 1 1 d . . . . .
H37A H 0.833573 0.741635 0.502868 0.137 Uiso 1 1 calc R U . . .
H37B H 0.868576 0.794396 0.435753 0.137 Uiso 1 1 calc R U . . .
H37C H 0.832551 0.684179 0.429617 0.137 Uiso 1 1 calc R U . . .
C38 C 0.7433(3) 0.9161(3) 0.5405(2) 0.1031(14) Uani 1 1 d . . . . .
H38A H 0.700342 0.931375 0.570394 0.155 Uiso 1 1 calc R U . . .
H38B H 0.770876 0.978212 0.530366 0.155 Uiso 1 1 calc R U . . .
H38C H 0.777276 0.868538 0.564384 0.155 Uiso 1 1 calc R U . . .
C39 C 0.5901(3) 0.9718(3) 0.4625(2) 0.0910(12) Uani 1 1 d . . . . .
H39A H 0.542755 0.964709 0.435591 0.136 Uiso 1 1 calc R U . . .
H39B H 0.610544 1.039621 0.455960 0.136 Uiso 1 1 calc R U . . .
H39C H 0.580286 0.960707 0.511971 0.136 Uiso 1 1 calc R U . . .
C40 C 0.5805(2) 0.8393(3) 0.32176(17) 0.0725(9) Uani 1 1 d . . . . .
H40A H 0.569419 0.770799 0.305710 0.109 Uiso 1 1 calc R U . . .
H40B H 0.597698 0.880001 0.282502 0.109 Uiso 1 1 calc R U . . .
H40C H 0.534543 0.869279 0.340857 0.109 Uiso 1 1 calc R U . . .
C41 C 0.59548(15) 0.63036(19) 0.43899(14) 0.0503(6) Uani 1 1 d . . . . .
H41 H 0.597672 0.617365 0.390419 0.060 Uiso 1 1 calc R U . . .
O41 O 0.55671(10) 0.56397(12) 0.47314(9) 0.0466(4) Uani 1 1 d . . . . .
C42 C 0.6181(2) 0.7180(3) 0.54705(16) 0.0695(8) Uani 1 1 d . . . . .
O42 O 0.59118(18) 0.6975(2) 0.59870(13) 0.0994(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O41 Ca1 N1 101.67(7) . . ?
O41 Ca1 O42 152.09(8) . 3_666 ?
N1 Ca1 O42 98.83(9) . 3_666 ?
O41 Ca1 N3 102.11(7) . . ?
N1 Ca1 N3 80.54(7) . . ?
O42 Ca1 N3 99.76(9) 3_666 . ?
O41 Ca1 O41 73.91(6) . 3_666 ?
N1 Ca1 O41 122.74(7) . 3_666 ?
O42 Ca1 O41 79.13(8) 3_666 3_666 ?
N3 Ca1 O41 156.69(7) . 3_666 ?
C42 Co1 C41 87.60(13) . . ?
C42 Co1 C33 105.32(14) . . ?
C41 Co1 C33 166.79(12) . . ?
C42 Co1 C31 165.90(15) . . ?
C41 Co1 C31 100.55(11) . . ?
C33 Co1 C31 66.23(12) . . ?
C42 Co1 C32 126.93(15) . . ?
C41 Co1 C32 129.49(13) . . ?
C33 Co1 C32 39.47(13) . . ?
C31 Co1 C32 39.50(13) . . ?
C42 Co1 C34 114.94(15) . . ?
C41 Co1 C34 136.81(13) . . ?
C33 Co1 C34 39.56(14) . . ?
C31 Co1 C34 66.43(12) . . ?
C32 Co1 C34 66.45(14) . . ?
C42 Co1 C35 148.89(16) . . ?
C41 Co1 C35 104.20(12) . . ?
C33 Co1 C35 66.05(13) . . ?
C31 Co1 C35 39.91(12) . . ?
C32 Co1 C35 66.46(13) . . ?
C34 Co1 C35 39.15(12) . . ?
C1 N1 C6 118.6(2) . . ?
C1 N1 Ca1 126.63(17) . . ?
C6 N1 Ca1 114.51(15) . . ?
N1 C1 C2 124.8(2) . . ?
N1 C1 C4 119.9(2) . . ?
C2 C1 C4 115.3(2) . . ?
C1 C2 C3 131.2(2) . . ?
N3 C3 C2 124.6(2) . . ?
N3 C3 C5 121.1(2) . . ?
C2 C3 C5 114.2(2) . . ?
C3 N3 C18 120.2(2) . . ?
C3 N3 Ca1 125.93(17) . . ?
C18 N3 Ca1 113.74(15) . . ?
C11 C6 C7 120.9(3) . . ?
C11 C6 N1 121.0(2) . . ?
C7 C6 N1 117.9(2) . . ?
C11 C6 Ca1 110.85(16) . . ?
C7 C6 Ca1 109.72(18) . . ?
N1 C6 Ca1 41.41(11) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C12 120.4(3) . . ?
C6 C7 C12 121.4(3) . . ?
C9 C8 C7 121.5(3) . . ?
C10 C9 C8 119.8(3) . . ?
C9 C10 C11 121.4(3) . . ?
C6 C11 C10 118.1(3) . . ?
C6 C11 C15 122.8(2) . . ?
C10 C11 C15 119.1(3) . . ?
C14 C12 C13 110.8(3) . . ?
C14 C12 C7 111.0(3) . . ?
C13 C12 C7 113.1(3) . . ?
C11 C15 C17 111.7(3) . . ?
C11 C15 C16 111.8(2) . . ?
C17 C15 C16 109.3(3) . . ?
C23 C18 C19 120.2(3) . . ?
C23 C18 N3 118.7(3) . . ?
C19 C18 N3 120.9(2) . . ?
C23 C18 Ca1 105.79(18) . . ?
C19 C18 Ca1 114.53(17) . . ?
N3 C18 Ca1 42.31(11) . . ?
C20 C19 C18 118.2(3) . . ?
C20 C19 C24 118.9(3) . . ?
C18 C19 C24 122.9(2) . . ?
C21 C20 C19 121.9(3) . . ?
C20 C21 C22 119.5(3) . . ?
C21 C22 C23 121.6(3) . . ?
C22 C23 C18 118.6(3) . . ?
C22 C23 C27 120.8(3) . . ?
C18 C23 C27 120.6(3) . . ?
C19 C24 C26 112.2(3) . . ?
C19 C24 C25 111.0(3) . . ?
C26 C24 C25 110.0(3) . . ?
C23 C27 C29 110.7(3) . . ?
C23 C27 C28 113.5(3) . . ?
C29 C27 C28 110.6(3) . . ?
C32 C31 C35 107.7(3) . . ?
C32 C31 C36 128.0(3) . . ?
C35 C31 C36 124.1(3) . . ?
C32 C31 Co1 70.36(17) . . ?
C35 C31 Co1 70.20(16) . . ?
C36 C31 Co1 127.9(2) . . ?
C33 C32 C31 107.6(3) . . ?
C33 C32 C37 126.5(3) . . ?
C31 C32 C37 125.8(3) . . ?
C33 C32 Co1 69.77(17) . . ?
C31 C32 Co1 70.13(16) . . ?
C37 C32 Co1 127.1(3) . . ?
C32 C33 C34 108.8(3) . . ?
C32 C33 C38 125.3(4) . . ?
C34 C33 C38 125.9(3) . . ?
C32 C33 Co1 70.76(16) . . ?
C34 C33 Co1 70.75(16) . . ?
C38 C33 Co1 125.4(3) . . ?
C35 C34 C33 107.8(3) . . ?
C35 C34 C39 127.4(4) . . ?
C33 C34 C39 124.9(3) . . ?
C35 C34 Co1 70.43(16) . . ?
C33 C34 Co1 69.69(18) . . ?
C39 C34 Co1 124.7(2) . . ?
C34 C35 C31 108.1(3) . . ?
C34 C35 C40 127.2(3) . . ?
C31 C35 C40 124.7(3) . . ?
C34 C35 Co1 70.42(18) . . ?
C31 C35 Co1 69.89(17) . . ?
C40 C35 Co1 127.3(2) . . ?
O41 C41 Co1 132.6(2) . . ?
O41 C41 Ca1 40.59(11) . . ?
Co1 C41 Ca1 170.99(13) . . ?
C41 O41 Ca1 117.88(15) . . ?
C41 O41 Ca1 134.10(16) . 3_666 ?
Ca1 O41 Ca1 106.09(6) . 3_666 ?
O42 C42 Co1 171.6(3) . . ?
O42 C42 Ca1 46.73(17) . 3_666 ?
Co1 C42 Ca1 126.13(13) . 3_666 ?
C42 O42 Ca1 112.8(2) . 3_666 ?
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
Ca1 O41 2.3070(17) . ?
Ca1 N1 2.336(2) . ?
Ca1 O42 2.378(2) 3_666 ?
Ca1 N3 2.382(2) . ?
Ca1 O41 2.4054(17) 3_666 ?
Co1 C42 1.675(3) . ?
Co1 C41 1.800(3) . ?
Co1 C33 2.100(3) . ?
Co1 C31 2.110(3) . ?
Co1 C32 2.113(3) . ?
Co1 C34 2.114(3) . ?
Co1 C35 2.114(3) . ?
N1 C1 1.329(3) . ?
N1 C6 1.441(3) . ?
C1 C2 1.401(4) . ?
C1 C4 1.523(4) . ?
C2 C3 1.407(4) . ?
C3 N3 1.326(3) . ?
C3 C5 1.519(4) . ?
N3 C18 1.436(3) . ?
C6 C11 1.399(4) . ?
C6 C7 1.410(4) . ?
C7 C8 1.396(5) . ?
C7 C12 1.528(5) . ?
C8 C9 1.374(5) . ?
C9 C10 1.374(5) . ?
C10 C11 1.404(4) . ?
C11 C15 1.511(4) . ?
C12 C14 1.522(5) . ?
C12 C13 1.526(5) . ?
C15 C17 1.527(4) . ?
C15 C16 1.530(4) . ?
C18 C23 1.403(4) . ?
C18 C19 1.412(4) . ?
C19 C20 1.398(4) . ?
C19 C24 1.525(4) . ?
C20 C21 1.367(5) . ?
C21 C22 1.373(5) . ?
C22 C23 1.396(4) . ?
C23 C27 1.521(5) . ?
C24 C26 1.529(5) . ?
C24 C25 1.536(4) . ?
C27 C29 1.535(6) . ?
C27 C28 1.548(5) . ?
C31 C32 1.427(5) . ?
C31 C35 1.441(5) . ?
C31 C36 1.478(4) . ?
C32 C33 1.423(5) . ?
C32 C37 1.493(5) . ?
C33 C34 1.426(5) . ?
C33 C38 1.496(5) . ?
C34 C35 1.417(4) . ?
C34 C39 1.493(5) . ?
C35 C40 1.496(5) . ?
C41 O41 1.301(3) . ?
C42 O42 1.140(4) . ?
