#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:49:08 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289480 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714845.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_7714845
loop_
_publ_author_name
'Bhattacharya, Priyabrata'
'Bag, Riya'
'Butcher, Ray J.'
'Behera, Snehanjali'
'Mondal, Biswajit'
'Goswami, Sanchita'
_publ_section_title
;
 Chemistry of a series of heterobimetallic complexes
 MnIII2(CaII/SrII)X₂ (X = Cl⁻,
 Br⁻).
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2324
_journal_page_last               2332
_journal_paper_doi               10.1039/d3dt01858j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C33 H40 Ca Cl2 Mn2 N2 O11, 2(C H4 O)'
_chemical_formula_sum            'C35 H48 Ca Cl2 Mn2 N2 O13'
_chemical_formula_weight         925.61
_chemical_name_systematic        'Howard UniversityUnited States of America'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-08 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.813(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3170(10)
_cell_length_b                   18.4788(14)
_cell_length_c                   16.6261(12)
_cell_measurement_reflns_used    5284
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.173
_cell_measurement_theta_min      2.301
_cell_volume                     4252.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Apex 2 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55054
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.396
_diffrn_reflns_theta_min         1.678
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.8128
_exptl_absorpt_correction_T_min  0.7374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7753
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0831P)²+4.3935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6568
_reflns_number_total             7753
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01858j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7714845--7714848.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714845
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.813
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
Mn1 Mn 0.41861(3) 0.33026(3) 0.03248(3) 0.04227(15) Uani 1 1 d . . . . .
Mn2 Mn 0.35427(4) 0.31751(3) 0.35216(3) 0.04407(16) Uani 1 1 d . . . . .
Ca1 Ca 0.41589(5) 0.22083(3) 0.19898(4) 0.04090(17) Uani 1 1 d . . . . .
Cl1 Cl 0.40881(9) 0.22633(6) -0.06373(6) 0.0733(3) Uani 1 1 d . . . . .
Cl2 Cl 0.42961(9) 0.10201(6) 0.30667(7) 0.0749(3) Uani 1 1 d . . . . .
O1A O 0.51326(14) 0.28824(12) 0.12167(13) 0.0415(5) Uani 1 1 d . . . . .
O2A O 0.60647(17) 0.20635(14) 0.24159(15) 0.0531(6) Uani 1 1 d . . . . .
O3A O 0.33615(17) 0.39768(13) -0.03524(15) 0.0539(6) Uani 1 1 d . . . . .
O1B O 0.29187(15) 0.24977(12) 0.26991(13) 0.0443(5) Uani 1 1 d . . . . .
O2B O 0.24116(18) 0.16162(14) 0.14570(15) 0.0556(6) Uani 1 1 d . . . . .
O3B O 0.40917(18) 0.38432(14) 0.43644(15) 0.0570(6) Uani 1 1 d . . . . .
O1S O 0.33273(15) 0.30107(14) 0.09230(15) 0.0509(6) Uani 1 1 d . . . . .
O2S O 0.45850(17) 0.31005(14) 0.30468(15) 0.0529(6) Uani 1 1 d . . . . .
O3S O 0.4039(2) 0.21840(17) 0.43857(18) 0.0696(7) Uani 1 1 d D . . . .
H3S H 0.409(4) 0.185(2) 0.408(3) 0.084 Uiso 1 1 d D U . . .
O4S O 0.2759(3) 0.40787(18) 0.2701(2) 0.0864(10) Uani 1 1 d D . . . .
H4S H 0.2169(17) 0.407(3) 0.247(3) 0.104 Uiso 1 1 d D U . . .
N1A N 0.51984(19) 0.37942(14) -0.01082(16) 0.0423(6) Uani 1 1 d . . . . .
N1B N 0.2412(2) 0.32046(14) 0.40212(17) 0.0459(6) Uani 1 1 d . . . . .
C1A C 0.6069(2) 0.27961(17) 0.12694(19) 0.0399(7) Uani 1 1 d . . . . .
C2A C 0.6598(2) 0.23588(18) 0.1922(2) 0.0459(7) Uani 1 1 d . . . . .
C3A C 0.7577(3) 0.2258(2) 0.2034(3) 0.0640(10) Uani 1 1 d . . . . .
H3A H 0.792311 0.197534 0.247223 0.077 Uiso 1 1 calc R U . . .
C4A C 0.8046(3) 0.2581(3) 0.1489(3) 0.0737(12) Uani 1 1 d . . . . .
H4A H 0.870272 0.250107 0.155667 0.088 Uiso 1 1 calc R U . . .
C5A C 0.7554(3) 0.3013(2) 0.0857(3) 0.0630(10) Uani 1 1 d . . . . .
H5A H 0.788017 0.323111 0.050368 0.076 Uiso 1 1 calc R U . . .
C6A C 0.6559(2) 0.31318(18) 0.0736(2) 0.0456(7) Uani 1 1 d . . . . .
C7A C 0.6600(3) 0.1691(3) 0.3148(3) 0.0846(15) Uani 1 1 d . . . . .
H7AA H 0.688549 0.126211 0.298853 0.127 Uiso 1 1 calc R U . . .
H7AB H 0.617340 0.156077 0.348555 0.127 Uiso 1 1 calc R U . . .
H7AC H 0.710024 0.200248 0.346004 0.127 Uiso 1 1 calc R U . . .
C8A C 0.6107(2) 0.36350(18) 0.0100(2) 0.0470(7) Uani 1 1 d . . . . .
H8A H 0.649997 0.386658 -0.018675 0.056 Uiso 1 1 calc R U . . .
C9A C 0.4793(3) 0.43283(18) -0.07048(19) 0.0454(7) Uani 1 1 d . . . . .
C10A C 0.5278(3) 0.4777(2) -0.1130(2) 0.0559(9) Uani 1 1 d . . . . .
H10A H 0.594353 0.473849 -0.104558 0.067 Uiso 1 1 calc R U . . .
C11A C 0.4763(4) 0.5280(2) -0.1679(2) 0.0637(10) Uani 1 1 d . . . . .
H11A H 0.508315 0.558325 -0.196746 0.076 Uiso 1 1 calc R U . . .
C12A C 0.3771(3) 0.5338(2) -0.1805(2) 0.0620(10) Uani 1 1 d . . . . .
H12A H 0.343119 0.567439 -0.218412 0.074 Uiso 1 1 calc R U . . .
C13A C 0.3280(3) 0.4903(2) -0.1375(2) 0.0571(9) Uani 1 1 d . . . . .
H13A H 0.261512 0.494770 -0.145942 0.069 Uiso 1 1 calc R U . . .
C14A C 0.3795(3) 0.43956(18) -0.0812(2) 0.0472(7) Uani 1 1 d . . . . .
C1B C 0.2051(2) 0.21868(16) 0.25977(19) 0.0388(6) Uani 1 1 d . . . . .
C2B C 0.1758(2) 0.17034(17) 0.1929(2) 0.0450(7) Uani 1 1 d . . . . .
C3B C 0.0868(3) 0.1369(2) 0.1773(2) 0.0539(8) Uani 1 1 d . . . . .
H3B H 0.067612 0.105629 0.132203 0.065 Uiso 1 1 calc R U . . .
C4B C 0.0260(3) 0.1496(2) 0.2286(3) 0.0581(9) Uani 1 1 d . . . . .
H4B H -0.033220 0.125933 0.218693 0.070 Uiso 1 1 calc R U . . .
C5B C 0.0527(3) 0.1966(2) 0.2934(2) 0.0548(9) Uani 1 1 d . . . . .
H5B H 0.010951 0.205388 0.326983 0.066 Uiso 1 1 calc R U . . .
C6B C 0.1427(2) 0.23204(17) 0.3104(2) 0.0446(7) Uani 1 1 d . . . . .
C7BA C 0.2149(16) 0.1038(17) 0.0808(16) 0.070(4) Uani 0.41(4) 1 d . U P A 1
H7B1 H 0.218537 0.057355 0.107303 0.105 Uiso 0.41(4) 1 calc R U P A 1
H7B2 H 0.259018 0.105158 0.045986 0.105 Uiso 0.41(4) 1 calc R U P A 1
H7B3 H 0.150320 0.111790 0.047506 0.105 Uiso 0.41(4) 1 calc R U P A 1
C7BB C 0.2057(9) 0.1333(14) 0.0636(9) 0.068(3) Uani 0.59(4) 1 d . U P A 2
H7B4 H 0.141685 0.151299 0.039898 0.102 Uiso 0.59(4) 1 calc R U P A 2
H7B5 H 0.204173 0.081407 0.065911 0.102 Uiso 0.59(4) 1 calc R U P A 2
H7B6 H 0.247483 0.148129 0.029715 0.102 Uiso 0.59(4) 1 calc R U P A 2
C8B C 0.1633(3) 0.28268(19) 0.3787(2) 0.0487(8) Uani 1 1 d . . . . .
H8B H 0.116667 0.288536 0.408201 0.058 Uiso 1 1 calc R U . . .
C9B C 0.2587(3) 0.37148(19) 0.4690(2) 0.0506(8) Uani 1 1 d . . . . .
C10B C 0.1960(4) 0.3887(3) 0.5170(3) 0.0727(12) Uani 1 1 d . . . . .
H10B H 0.135819 0.366560 0.507761 0.087 Uiso 1 1 calc R U . . .
C11B C 0.2255(4) 0.4400(3) 0.5794(3) 0.0858(15) Uani 1 1 d . . . . .
H11B H 0.184740 0.451835 0.612909 0.103 Uiso 1 1 calc R U . . .
C12B C 0.3131(4) 0.4733(3) 0.5925(3) 0.0763(13) Uani 1 1 d . . . . .
H12B H 0.330600 0.507898 0.634288 0.092 Uiso 1 1 calc R U . . .
C13B C 0.3761(3) 0.4568(2) 0.5450(2) 0.0615(10) Uani 1 1 d . . . . .
H13B H 0.433749 0.479211 0.554134 0.074 Uiso 1 1 d R U . . .
C14B C 0.3499(3) 0.40417(19) 0.4825(2) 0.0525(8) Uani 1 1 d . . . . .
C1S C 0.2328(3) 0.3163(3) 0.0663(3) 0.0754(13) Uani 1 1 d . . . . .
H1SA H 0.223397 0.367673 0.059995 0.113 Uiso 1 1 calc R U . . .
H1SB H 0.201592 0.298762 0.107109 0.113 Uiso 1 1 calc R U . . .
H1SC H 0.205506 0.292954 0.013959 0.113 Uiso 1 1 calc R U . . .
C2S C 0.5493(3) 0.3412(2) 0.3408(2) 0.0607(10) Uani 1 1 d . . . . .
H2SA H 0.540552 0.389969 0.357538 0.091 Uiso 1 1 calc R U . . .
H2SB H 0.587421 0.341501 0.301026 0.091 Uiso 1 1 calc R U . . .
H2SC H 0.581723 0.313462 0.388636 0.091 Uiso 1 1 calc R U . . .
C3S C 0.4799(4) 0.2162(3) 0.5059(3) 0.0911(16) Uani 1 1 d . . . . .
H3SA H 0.538612 0.212389 0.488331 0.137 Uiso 1 1 calc R U . . .
H3SB H 0.473967 0.174928 0.539375 0.137 Uiso 1 1 calc R U . . .
H3SC H 0.481356 0.259540 0.537953 0.137 Uiso 1 1 calc R U . . .
C4S C 0.3086(6) 0.4705(4) 0.2531(6) 0.144(3) Uani 1 1 d . U . . .
H4SA H 0.376852 0.473225 0.278166 0.215 Uiso 1 1 calc R U . . .
H4SB H 0.276360 0.508539 0.274782 0.215 Uiso 1 1 calc R U . . .
H4SC H 0.296776 0.475902 0.193920 0.215 Uiso 1 1 calc R U . . .
O5S O 0.4393(2) 0.13616(15) 0.09733(18) 0.0691(8) Uani 1 1 d D . . . .
H5S H 0.440909 0.159362 0.048055 0.083 Uiso 1 1 calc DR U . . .
C5S C 0.4513(5) 0.0619(3) 0.0913(4) 0.115(2) Uani 1 1 d . . . . .
H5SA H 0.475343 0.041877 0.146004 0.172 Uiso 1 1 calc R U . . .
H5SB H 0.496548 0.052444 0.058798 0.172 Uiso 1 1 calc R U . . .
H5SC H 0.390304 0.040053 0.065036 0.172 Uiso 1 1 calc R U . . .
O6S O 0.2945(6) 0.0638(5) 0.4355(5) 0.207(3) Uani 1 1 d D U . . .
H6S H 0.308018 0.063810 0.390404 0.311 Uiso 1 1 d DR U . . .
C6S C 0.3595(8) 0.0139(5) 0.4930(6) 0.157(3) Uani 1 1 d . . . . .
H6SA H 0.379490 -0.024200 0.461732 0.235 Uiso 1 1 calc R U . . .
H6SB H 0.326132 -0.006588 0.530820 0.235 Uiso 1 1 calc R U . . .
H6SC H 0.415292 0.039883 0.523738 0.235 Uiso 1 1 calc R U . . .
O7S O 0.0818(5) 0.4325(4) 0.2234(6) 0.203(3) Uani 1 1 d . U . . .
H7S H 0.102241 0.464780 0.257199 0.304 Uiso 1 1 calc R U . . .
C7S C -0.0052(10) 0.4060(7) 0.2352(8) 0.229(6) Uani 1 1 d . U . . .
H7SA H -0.057954 0.433976 0.202556 0.344 Uiso 1 1 calc R U . . .
H7SB H -0.004471 0.409639 0.292922 0.344 Uiso 1 1 calc R U . . .
H7SC H -0.012929 0.356295 0.218081 0.344 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
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
O1S Mn1 O3A 96.52(10) . . ?
O1S Mn1 O1A 84.30(9) . . ?
O3A Mn1 O1A 162.09(11) . . ?
O1S Mn1 N1A 166.36(11) . . ?
O3A Mn1 N1A 83.39(11) . . ?
O1A Mn1 N1A 91.64(10) . . ?
O1S Mn1 Cl1 100.68(9) . . ?
O3A Mn1 Cl1 101.75(9) . . ?
O1A Mn1 Cl1 95.65(8) . . ?
N1A Mn1 Cl1 92.66(8) . . ?
O1S Mn1 Ca1 41.30(7) . . ?
O3A Mn1 Ca1 137.55(8) . . ?
O1A Mn1 Ca1 44.24(6) . . ?
N1A Mn1 Ca1 135.87(8) . . ?
Cl1 Mn1 Ca1 93.07(3) . . ?
O2S Mn2 O3B 97.86(10) . . ?
O2S Mn2 O1B 85.78(10) . . ?
O3B Mn2 O1B 176.36(10) . . ?
O2S Mn2 N1B 177.26(11) . . ?
O3B Mn2 N1B 84.33(11) . . ?
O1B Mn2 N1B 92.03(10) . . ?
O2S Mn2 O4S 97.26(14) . . ?
O3B Mn2 O4S 90.77(13) . . ?
O1B Mn2 O4S 89.00(12) . . ?
N1B Mn2 O4S 84.34(13) . . ?
O2S Mn2 O3S 93.00(12) . . ?
O3B Mn2 O3S 93.05(11) . . ?
O1B Mn2 O3S 86.50(11) . . ?
N1B Mn2 O3S 85.22(11) . . ?
O4S Mn2 O3S 168.47(13) . . ?
O2S Mn2 Ca1 41.91(7) . . ?
O3B Mn2 Ca1 139.63(8) . . ?
O1B Mn2 Ca1 43.98(7) . . ?
N1B Mn2 Ca1 135.77(8) . . ?
O4S Mn2 Ca1 96.85(11) . . ?
O3S Mn2 Ca1 87.26(8) . . ?
O2S Ca1 O1S 95.96(10) . . ?
O2S Ca1 O5S 157.36(10) . . ?
O1S Ca1 O5S 90.85(10) . . ?
O2S Ca1 O1B 64.46(8) . . ?
O1S Ca1 O1B 86.34(8) . . ?
O5S Ca1 O1B 137.74(9) . . ?
O2S Ca1 O1A 87.85(8) . . ?
O1S Ca1 O1A 62.53(7) . . ?
O5S Ca1 O1A 76.19(9) . . ?
O1B Ca1 O1A 136.36(8) . . ?
O2S Ca1 O2A 79.63(8) . . ?
O1S Ca1 O2A 123.08(8) . . ?
O5S Ca1 O2A 78.57(10) . . ?
O1B Ca1 O2A 136.26(8) . . ?
O1A Ca1 O2A 60.61(7) . . ?
O2S Ca1 O2B 124.96(8) . . ?
O1S Ca1 O2B 76.13(8) . . ?
O5S Ca1 O2B 77.63(9) . . ?
O1B Ca1 O2B 60.75(7) . . ?
O1A Ca1 O2B 129.98(8) . . ?
O2A Ca1 O2B 149.49(8) . . ?
O2S Ca1 Cl2 96.21(7) . . ?
O1S Ca1 Cl2 154.29(7) . . ?
O5S Ca1 Cl2 86.52(8) . . ?
O1B Ca1 Cl2 78.65(6) . . ?
O1A Ca1 Cl2 140.51(6) . . ?
O2A Ca1 Cl2 81.44(6) . . ?
O2B Ca1 Cl2 78.33(7) . . ?
O2S Ca1 Mn2 31.64(6) . . ?
O1S Ca1 Mn2 93.13(6) . . ?
O5S Ca1 Mn2 169.25(7) . . ?
O1B Ca1 Mn2 32.90(5) . . ?
O1A Ca1 Mn2 114.48(6) . . ?
O2A Ca1 Mn2 107.38(6) . . ?
O2B Ca1 Mn2 93.63(5) . . ?
Cl2 Ca1 Mn2 85.56(3) . . ?
O2S Ca1 Mn1 97.71(7) . . ?
O1S Ca1 Mn1 30.79(5) . . ?
O5S Ca1 Mn1 77.46(7) . . ?
O1B Ca1 Mn1 114.95(6) . . ?
O1A Ca1 Mn1 32.58(5) . . ?
O2A Ca1 Mn1 92.97(5) . . ?
O2B Ca1 Mn1 100.18(6) . . ?
Cl2 Ca1 Mn1 163.82(3) . . ?
Mn2 Ca1 Mn1 110.62(2) . . ?
C1A O1A Mn1 127.29(19) . . ?
C1A O1A Ca1 126.90(19) . . ?
Mn1 O1A Ca1 103.18(9) . . ?
C2A O2A C7A 116.1(3) . . ?
C2A O2A Ca1 119.55(18) . . ?
C7A O2A Ca1 124.4(2) . . ?
C14A O3A Mn1 114.3(2) . . ?
C1B O1B Mn2 128.5(2) . . ?
C1B O1B Ca1 127.88(19) . . ?
Mn2 O1B Ca1 103.12(9) . . ?
C2B O2B C7BB 117.4(6) . . ?
C2B O2B C7BA 114.4(9) . . ?
C2B O2B Ca1 118.67(18) . . ?
C7BB O2B Ca1 122.8(6) . . ?
C7BA O2B Ca1 125.0(8) . . ?
C14B O3B Mn2 113.7(2) . . ?
C1S O1S Mn1 122.5(2) . . ?
C1S O1S Ca1 128.8(2) . . ?
Mn1 O1S Ca1 107.91(10) . . ?
C2S O2S Mn2 122.7(2) . . ?
C2S O2S Ca1 129.4(2) . . ?
Mn2 O2S Ca1 106.45(10) . . ?
C3S O3S Mn2 126.3(3) . . ?
C3S O3S H3S 108(4) . . ?
Mn2 O3S H3S 106(4) . . ?
C4S O4S Mn2 129.3(4) . . ?
C4S O4S H4S 107(4) . . ?
Mn2 O4S H4S 124(4) . . ?
C8A N1A C9A 123.4(3) . . ?
C8A N1A Mn1 125.1(2) . . ?
C9A N1A Mn1 111.4(2) . . ?
C8B N1B C9B 123.9(3) . . ?
C8B N1B Mn2 126.2(2) . . ?
C9B N1B Mn2 110.0(2) . . ?
O1A C1A C6A 124.2(3) . . ?
O1A C1A C2A 117.0(3) . . ?
C6A C1A C2A 118.8(3) . . ?
O2A C2A C3A 124.7(3) . . ?
O2A C2A C1A 114.7(3) . . ?
C3A C2A C1A 120.6(3) . . ?
C2A C3A C4A 119.8(4) . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A H3A 120.1 . . ?
C5A C4A C3A 120.8(3) . . ?
C5A C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
C4A C5A C6A 120.5(4) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C5A C6A C1A 119.5(3) . . ?
C5A C6A C8A 117.3(3) . . ?
C1A C6A C8A 123.1(3) . . ?
O2A C7A H7AA 109.5 . . ?
O2A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
O2A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N1A C8A C6A 125.5(3) . . ?
N1A C8A H8A 117.3 . . ?
C6A C8A H8A 117.3 . . ?
C10A C9A C14A 120.7(3) . . ?
C10A C9A N1A 127.3(3) . . ?
C14A C9A N1A 111.9(3) . . ?
C11A C10A C9A 119.3(4) . . ?
C11A C10A H10A 120.3 . . ?
C9A C10A H10A 120.3 . . ?
C10A C11A C12A 120.3(4) . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A H11A 119.8 . . ?
C13A C12A C11A 121.0(4) . . ?
C13A C12A H12A 119.5 . . ?
C11A C12A H12A 119.5 . . ?
C12A C13A C14A 119.1(4) . . ?
C12A C13A H13A 120.4 . . ?
C14A C13A H13A 120.4 . . ?
O3A C14A C13A 121.8(3) . . ?
O3A C14A C9A 118.7(3) . . ?
C13A C14A C9A 119.5(3) . . ?
O1B C1B C6B 124.3(3) . . ?
O1B C1B C2B 116.8(3) . . ?
C6B C1B C2B 118.9(3) . . ?
O2B C2B C3B 124.8(3) . . ?
O2B C2B C1B 114.7(3) . . ?
C3B C2B C1B 120.5(3) . . ?
C2B C3B C4B 120.2(3) . . ?
C2B C3B H3B 119.9 . . ?
C4B C3B H3B 119.9 . . ?
C5B C4B C3B 120.1(3) . . ?
C5B C4B H4B 119.9 . . ?
C3B C4B H4B 119.9 . . ?
C4B C5B C6B 120.9(3) . . ?
C4B C5B H5B 119.6 . . ?
C6B C5B H5B 119.6 . . ?
C1B C6B C5B 119.3(3) . . ?
C1B C6B C8B 123.8(3) . . ?
C5B C6B C8B 116.9(3) . . ?
O2B C7BA H7B1 109.5 . . ?
O2B C7BA H7B2 109.5 . . ?
H7B1 C7BA H7B2 109.5 . . ?
O2B C7BA H7B3 109.5 . . ?
H7B1 C7BA H7B3 109.5 . . ?
H7B2 C7BA H7B3 109.5 . . ?
O2B C7BB H7B4 109.5 . . ?
O2B C7BB H7B5 109.5 . . ?
H7B4 C7BB H7B5 109.5 . . ?
O2B C7BB H7B6 109.5 . . ?
H7B4 C7BB H7B6 109.5 . . ?
H7B5 C7BB H7B6 109.5 . . ?
N1B C8B C6B 125.1(3) . . ?
N1B C8B H8B 117.4 . . ?
C6B C8B H8B 117.4 . . ?
C10B C9B C14B 121.6(3) . . ?
C10B C9B N1B 126.1(4) . . ?
C14B C9B N1B 112.3(3) . . ?
C9B C10B C11B 118.0(5) . . ?
C9B C10B H10B 121.0 . . ?
C11B C10B H10B 121.0 . . ?
C12B C11B C10B 121.3(4) . . ?
C12B C11B H11B 119.4 . . ?
C10B C11B H11B 119.4 . . ?
C11B C12B C13B 121.3(4) . . ?
C11B C12B H12B 119.4 . . ?
C13B C12B H12B 119.4 . . ?
C12B C13B C14B 119.2(4) . . ?
C12B C13B H13B 120.5 . . ?
C14B C13B H13B 120.3 . . ?
O3B C14B C13B 121.9(4) . . ?
O3B C14B C9B 119.5(3) . . ?
C13B C14B C9B 118.6(4) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O4S C4S H4SA 109.5 . . ?
O4S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
O4S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C5S O5S Ca1 137.7(3) . . ?
C5S O5S H5S 111.1 . . ?
Ca1 O5S H5S 111.1 . . ?
O5S C5S H5SA 109.5 . . ?
O5S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
O5S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C6S O6S H6S 109.6 . . ?
O6S C6S H6SA 109.5 . . ?
O6S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
O6S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C7S O7S H7S 109.5 . . ?
O7S C7S H7SA 109.5 . . ?
O7S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
O7S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1S 1.849(2) . ?
Mn1 O3A 1.880(2) . ?
Mn1 O1A 1.900(2) . ?
Mn1 N1A 1.994(3) . ?
Mn1 Cl1 2.4803(12) . ?
Mn1 Ca1 3.4363(8) . ?
Mn2 O2S 1.863(2) . ?
Mn2 O3B 1.882(2) . ?
Mn2 O1B 1.900(2) . ?
Mn2 N1B 2.000(3) . ?
Mn2 O4S 2.264(3) . ?
Mn2 O3S 2.324(3) . ?
Mn2 Ca1 3.4067(8) . ?
Ca1 O2S 2.373(2) . ?
Ca1 O1S 2.384(2) . ?
Ca1 O5S 2.389(3) . ?
Ca1 O1B 2.429(2) . ?
Ca1 O1A 2.462(2) . ?
Ca1 O2A 2.651(2) . ?
Ca1 O2B 2.666(2) . ?
Ca1 Cl2 2.8082(12) . ?
O1A C1A 1.331(4) . ?
O2A C2A 1.370(4) . ?
O2A C7A 1.438(4) . ?
O3A C14A 1.345(4) . ?
O1B C1B 1.340(4) . ?
O2B C2B 1.375(4) . ?
O2B C7BB 1.429(11) . ?
O2B C7BA 1.496(17) . ?
O3B C14B 1.331(4) . ?
O1S C1S 1.413(4) . ?
O2S C2S 1.408(4) . ?
O3S C3S 1.348(5) . ?
O3S H3S 0.809(19) . ?
O4S C4S 1.307(7) . ?
O4S H4S 0.83(2) . ?
N1A C8A 1.291(4) . ?
N1A C9A 1.414(4) . ?
N1B C8B 1.289(4) . ?
N1B C9B 1.430(4) . ?
C1A C6A 1.408(5) . ?
C1A C2A 1.409(4) . ?
C2A C3A 1.378(5) . ?
C3A C4A 1.393(6) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.363(6) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.404(5) . ?
C5A H5A 0.9300 . ?
C6A C8A 1.433(5) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C8A H8A 0.9300 . ?
C9A C10A 1.385(5) . ?
C9A C14A 1.400(5) . ?
C10A C11A 1.378(6) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.385(6) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.382(6) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.394(5) . ?
C13A H13A 0.9300 . ?
C1B C6B 1.397(5) . ?
C1B C2B 1.404(4) . ?
C2B C3B 1.380(5) . ?
C3B C4B 1.387(6) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.361(6) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.409(5) . ?
C5B H5B 0.9300 . ?
C6B C8B 1.443(5) . ?
C7BA H7B1 0.9600 . ?
C7BA H7B2 0.9600 . ?
C7BA H7B3 0.9600 . ?
C7BB H7B4 0.9600 . ?
C7BB H7B5 0.9600 . ?
C7BB H7B6 0.9600 . ?
C8B H8B 0.9300 . ?
C9B C10B 1.383(5) . ?
C9B C14B 1.403(5) . ?
C10B C11B 1.389(6) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.364(7) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.377(6) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.402(5) . ?
C13B H13B 0.9008 . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?
O5S C5S 1.390(6) . ?
O5S H5S 0.9300 . ?
C5S H5SA 0.9600 . ?
C5S H5SB 0.9600 . ?
C5S H5SC 0.9600 . ?
O6S C6S 1.475(11) . ?
O6S H6S 0.8202 . ?
C6S H6SA 0.9600 . ?
C6S H6SB 0.9600 . ?
C6S H6SC 0.9600 . ?
O7S C7S 1.398(13) . ?
O7S H7S 0.8200 . ?
C7S H7SA 0.9600 . ?
C7S H7SB 0.9600 . ?
C7S H7SC 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3S H3S Cl2 0.809(19) 2.36(2) 3.160(3) 171(5) . yes
O4S H4S O7S 0.83(2) 1.93(3) 2.725(8) 159(6) . yes
C7A H7AB Cl2 0.96 2.78 3.495(5) 131.5 . yes
C8A H8A O6S 0.93 2.55 3.455(8) 164.2 4_665 yes
C7BA^a H7B2^a O5S 0.96 2.57 3.21(2) 124.5 . yes
C1S H1SB O2B 0.96 2.64 3.139(5) 112.8 . yes
O5S H5S Cl1 0.93 2.18 3.089(3) 164.7 . yes
O6S H6S Cl2 0.82 2.59 3.308(9) 147.1 . yes
O7S H7S Cl2 0.82 2.74 3.169(7) 114.3 2 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1S Mn1 O3A C14A 170.6(2) . . . . ?
O1A Mn1 O3A C14A 79.0(4) . . . . ?
N1A Mn1 O3A C14A 4.3(2) . . . . ?
Cl1 Mn1 O3A C14A -87.0(2) . . . . ?
Ca1 Mn1 O3A C14A 165.02(17) . . . . ?
O2S Mn2 O3B C14B 177.8(2) . . . . ?
N1B Mn2 O3B C14B -3.8(2) . . . . ?
O4S Mn2 O3B C14B 80.4(3) . . . . ?
O3S Mn2 O3B C14B -88.7(2) . . . . ?
Ca1 Mn2 O3B C14B -178.07(17) . . . . ?
O3A Mn1 O1S C1S 15.3(3) . . . . ?
O1A Mn1 O1S C1S 177.3(3) . . . . ?
N1A Mn1 O1S C1S 104.1(5) . . . . ?
Cl1 Mn1 O1S C1S -88.0(3) . . . . ?
Ca1 Mn1 O1S C1S -170.4(4) . . . . ?
O3A Mn1 O1S Ca1 -174.29(12) . . . . ?
O1A Mn1 O1S Ca1 -12.29(11) . . . . ?
N1A Mn1 O1S Ca1 -85.5(5) . . . . ?
Cl1 Mn1 O1S Ca1 82.40(10) . . . . ?
O3B Mn2 O2S C2S 8.5(3) . . . . ?
O1B Mn2 O2S C2S -171.3(3) . . . . ?
O4S Mn2 O2S C2S 100.2(3) . . . . ?
O3S Mn2 O2S C2S -85.0(3) . . . . ?
Ca1 Mn2 O2S C2S -167.6(4) . . . . ?
O3B Mn2 O2S Ca1 176.03(12) . . . . ?
O1B Mn2 O2S Ca1 -3.73(11) . . . . ?
O4S Mn2 O2S Ca1 -92.18(13) . . . . ?
O3S Mn2 O2S Ca1 82.54(12) . . . . ?
Mn1 O1A C1A C6A 13.0(4) . . . . ?
Ca1 O1A C1A C6A 171.5(2) . . . . ?
Mn1 O1A C1A C2A -169.2(2) . . . . ?
Ca1 O1A C1A C2A -10.8(4) . . . . ?
C7A O2A C2A C3A 7.0(6) . . . . ?
Ca1 O2A C2A C3A -173.2(3) . . . . ?
C7A O2A C2A C1A -172.3(4) . . . . ?
Ca1 O2A C2A C1A 7.4(4) . . . . ?
O1A C1A C2A O2A 1.2(4) . . . . ?
C6A C1A C2A O2A 179.1(3) . . . . ?
O1A C1A C2A C3A -178.2(3) . . . . ?
C6A C1A C2A C3A -0.3(5) . . . . ?
O2A C2A C3A C4A 179.5(4) . . . . ?
C1A C2A C3A C4A -1.1(6) . . . . ?
C2A C3A C4A C5A 1.8(7) . . . . ?
C3A C4A C5A C6A -1.0(7) . . . . ?
C4A C5A C6A C1A -0.5(6) . . . . ?
C4A C5A C6A C8A 175.4(4) . . . . ?
O1A C1A C6A C5A 178.8(3) . . . . ?
C2A C1A C6A C5A 1.1(5) . . . . ?
O1A C1A C6A C8A 3.2(5) . . . . ?
C2A C1A C6A C8A -174.5(3) . . . . ?
C9A N1A C8A C6A 175.9(3) . . . . ?
Mn1 N1A C8A C6A -6.7(5) . . . . ?
C5A C6A C8A N1A 178.1(4) . . . . ?
C1A C6A C8A N1A -6.2(5) . . . . ?
C8A N1A C9A C10A -2.7(5) . . . . ?
Mn1 N1A C9A C10A 179.6(3) . . . . ?
C8A N1A C9A C14A -179.8(3) . . . . ?
Mn1 N1A C9A C14A 2.5(3) . . . . ?
C14A C9A C10A C11A -1.7(5) . . . . ?
N1A C9A C10A C11A -178.5(3) . . . . ?
C9A C10A C11A C12A 0.0(6) . . . . ?
C10A C11A C12A C13A 1.1(6) . . . . ?
C11A C12A C13A C14A -0.5(6) . . . . ?
Mn1 O3A C14A C13A 177.2(3) . . . . ?
Mn1 O3A C14A C9A -4.2(4) . . . . ?
C12A C13A C14A O3A 177.4(3) . . . . ?
C12A C13A C14A C9A -1.1(5) . . . . ?
C10A C9A C14A O3A -176.3(3) . . . . ?
N1A C9A C14A O3A 1.0(4) . . . . ?
C10A C9A C14A C13A 2.3(5) . . . . ?
N1A C9A C14A C13A 179.5(3) . . . . ?
Mn2 O1B C1B C6B 0.4(4) . . . . ?
Ca1 O1B C1B C6B 171.4(2) . . . . ?
Mn2 O1B C1B C2B 179.6(2) . . . . ?
Ca1 O1B C1B C2B -9.4(4) . . . . ?
C7BB O2B C2B C3B 18.4(13) . . . . ?
C7BA O2B C2B C3B -8.2(16) . . . . ?
Ca1 O2B C2B C3B -173.2(3) . . . . ?
C7BB O2B C2B C1B -160.2(12) . . . . ?
C7BA O2B C2B C1B 173.2(15) . . . . ?
Ca1 O2B C2B C1B 8.2(4) . . . . ?
O1B C1B C2B O2B -0.4(4) . . . . ?
C6B C1B C2B O2B 178.9(3) . . . . ?
O1B C1B C2B C3B -179.0(3) . . . . ?
C6B C1B C2B C3B 0.2(5) . . . . ?
O2B C2B C3B C4B -179.7(3) . . . . ?
C1B C2B C3B C4B -1.2(5) . . . . ?
C2B C3B C4B C5B 1.6(6) . . . . ?
C3B C4B C5B C6B -1.1(6) . . . . ?
O1B C1B C6B C5B 179.5(3) . . . . ?
C2B C1B C6B C5B 0.3(5) . . . . ?
O1B C1B C6B C8B 1.8(5) . . . . ?
C2B C1B C6B C8B -177.4(3) . . . . ?
C4B C5B C6B C1B 0.1(5) . . . . ?
C4B C5B C6B C8B 178.0(3) . . . . ?
C9B N1B C8B C6B 178.5(3) . . . . ?
Mn2 N1B C8B C6B -1.4(5) . . . . ?
C1B C6B C8B N1B -1.2(5) . . . . ?
C5B C6B C8B N1B -179.0(3) . . . . ?
C8B N1B C9B C10B -1.0(6) . . . . ?
Mn2 N1B C9B C10B 178.9(3) . . . . ?
C8B N1B C9B C14B 178.9(3) . . . . ?
Mn2 N1B C9B C14B -1.2(3) . . . . ?
C14B C9B C10B C11B 0.3(6) . . . . ?
N1B C9B C10B C11B -179.8(4) . . . . ?
C9B C10B C11B C12B 0.9(7) . . . . ?
C10B C11B C12B C13B -0.8(8) . . . . ?
C11B C12B C13B C14B -0.5(7) . . . . ?
Mn2 O3B C14B C13B -176.2(3) . . . . ?
Mn2 O3B C14B C9B 4.3(4) . . . . ?
C12B C13B C14B O3B -177.8(4) . . . . ?
C12B C13B C14B C9B 1.7(5) . . . . ?
C10B C9B C14B O3B 177.9(4) . . . . ?
N1B C9B C14B O3B -1.9(5) . . . . ?
C10B C9B C14B C13B -1.6(5) . . . . ?
N1B C9B C14B C13B 178.5(3) . . . . ?
